############################################## # Avant-garde Materials Simulation # ############################################## data_at2570_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 14.062725347177535 _cell_length_b 11.785364199094030 _cell_length_c 9.537045969418667 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 107.788399502935576 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.464933619558471 0.358366482128078 0.041907346683007 F1 F 0.687947316606454 -0.148803350441168 1.112347668567613 O1 O 1.004430857229000 -0.148989797316444 0.729688790854363 N1 N 0.883767628562986 -0.028205056350277 0.603902951858165 N2 N 0.813546764293639 0.007036700852217 0.475705214009783 C1 C 0.933758720989111 -0.180646557487157 0.467068285303279 H1A H 0.956836368391294 -0.125012856012123 0.391206755708593 H1B H 0.856134699373297 -0.204417065938492 0.411298091576152 H1C H 0.980810536811588 -0.256236937228613 0.488731107174518 C2 C 0.944119647185715 -0.120521519602412 0.609864034954632 C3 C 0.884952953311232 0.042361213827528 0.733141504457962 H3 H 0.962278681625600 0.064129805919446 0.794227350438769 C4 C 0.825276275966665 0.147044347027883 0.656047934649299 H4A H 0.770712399397279 0.174903374509003 0.709757618830601 H4B H 0.874812126949088 0.219464644949851 0.657000828987988 C5 C 0.776564158389367 0.102993847789345 0.502131462106012 C6 C 0.836339942978704 -0.016360140247758 0.834955939616428 C7 C 0.758025076222446 -0.093462179604728 0.781375465892091 H7 H 0.735616026223823 -0.119412871750773 0.666317404353751 C8 C 0.707903236102640 -0.139190026042542 0.873938657735031 H8 H 0.647393856846093 -0.199683440050076 0.833177784576875 C9 C 0.737897483010747 -0.106007235136286 1.020687368958394 C10 C 0.816241994388347 -0.031192987269291 1.078795287771443 H10 H 0.837522602600515 -0.007429435743392 1.194586520833947 C11 C 0.865301829588035 0.013325478330432 0.984062261588182 H11 H 0.926258467690057 0.072862299150253 1.029376159259558 C12 C 0.697166024622290 0.161437062917563 0.391222676365718 C13 C 0.637645416139322 0.106196712322766 0.263602633763562 H13 H 0.649091498750830 0.016201524054405 0.248944113885126 C14 C 0.564657353113131 0.165465808686879 0.157550778465506 H14 H 0.518841976234409 0.123540876072463 0.058287166003704 C15 C 0.550816756069393 0.281224167701842 0.177883757253369 C16 C 0.606541866583816 0.336752481824187 0.305454418066464 H16 H 0.594901968243849 0.426658654346338 0.320029620383519 C17 C 0.678803667644576 0.276393638849101 0.411604821505088 H17 H 0.722877733441253 0.320451559948277 0.510109376793449 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2573_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.992267642752958 _cell_length_b 19.856854898595213 _cell_length_c 8.275674208803169 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 106.845494016565226 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.017963439492788 0.585266195258613 0.256674820499264 H1 H -0.103279157022958 0.558680849770159 0.149951971487796 C2 C -0.025156437006370 0.653865490998022 0.283436773600691 H2 H -0.121699428173066 0.684928254206018 0.195314742082143 C3 C 0.093271583951214 0.681796924786060 0.425049824170061 H3 H 0.084803144690020 0.735187229246720 0.451012648926662 C4 C 0.222626091715871 0.642069173132855 0.532946211173862 C5 C 0.356750406245049 0.674121773106136 0.682612486441265 C6 C 0.605688816260692 0.710848805224717 0.615377087981989 C7 C 0.520638501343253 0.626346928723576 0.771584774017617 C8 C 0.486945312840706 0.551586325730341 0.741206350310184 C9 C 0.601732288230088 0.504503943117849 0.839636121343364 H9 H 0.714787387619481 0.521122468882144 0.939726718743329 C10 C 0.570919497562953 0.436266654441991 0.807997620447516 H10 H 0.658611383507288 0.399189701796315 0.884994529575765 C11 C 0.423894552381670 0.416601086117188 0.678806546530792 H11 H 0.392847431514222 0.363462648535687 0.653661754778462 C12 C 0.345765257877438 0.526622010755747 0.612403199404765 C13 C 0.222476848883413 0.573117973163154 0.502735663625986 N1 N 0.100900640861389 0.547345457852756 0.366931560343927 H1A H 0.099458674903262 0.495558509660848 0.344718047893437 N2 N 0.313525891622564 0.460685055123384 0.581482425614802 N3 N 0.443228540859131 0.730106280186842 0.626062004786313 H3A H 0.374057221632566 0.760906741126340 0.530321706135294 N4 N 0.648419111642647 0.650345027246252 0.690244602474312 H4 H 0.774546044176611 0.631581970012696 0.723536958428255 O1 O 0.697436758884518 0.744267096224007 0.544622192739630 O2 O 0.270045093346025 0.697536297803970 0.798105934062832 H2A H 0.187648107124827 0.660914627414731 0.812238482389545 O3 O 0.577633647931599 0.635271613562483 0.946357097477204 H3B H 0.619434154072785 0.683075423293590 0.974701058438401 Cl1 Cl 0.028495694369996 0.586011862649974 0.838566367953715 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2580_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.447714895951924 _cell_length_b 13.234114410811880 _cell_length_c 10.192676352023176 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 112.173464892279142 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.162832654066489 -0.011728528978970 0.416008306678692 O2 O 0.067142577666033 0.120468890543233 0.513819929033696 C1 C 0.162873793121946 0.085738920792109 0.445641643355408 C2 C 0.280803495575512 0.152337397697217 0.393225710887374 C3 C 0.403166430739528 0.107119294484456 0.340213791806762 C4 C 0.535227223730356 0.149908464268104 0.280455584840325 C5 C 0.620865542691978 0.082316815032501 0.213924009731332 C6 C 0.743639121368885 0.114769783525244 0.147223348505773 C7 C 0.785355725978211 0.218210746153291 0.150040968055519 C8 C 0.706626420242127 0.286258082756914 0.218356747580657 C9 C 0.582370273909698 0.253310910405550 0.282449262621957 C10 C 0.251494042854351 0.263785199061531 0.403601240254111 C11 C 0.830059474316630 0.041201327444774 0.075031540454246 H1 H 0.069528913204248 -0.052885507440418 0.450490595643079 H3 H 0.401874736781459 0.024727909832171 0.340570294561809 H5 H 0.588003924726761 0.001918822889970 0.213890027165231 H7 H 0.879801925764730 0.245675642123078 0.098150206214078 H8 H 0.741689562980598 0.366116046355359 0.219168639890219 H9 H 0.523299491494450 0.307619086592579 0.334955313633647 H10A H 0.128242366209343 0.277328177057300 0.434676335390333 H10B H 0.222998824956510 0.301136539150025 0.301487990361194 H10C H 0.379332976128317 0.299517012318417 0.483271027596112 H11A H 0.723122289488045 -0.014596666555419 0.012361339683298 H11B H 0.950473440501491 -0.000772265462737 0.153065327875393 H11C H 0.887217233197366 0.080628838458473 0.004565344131610 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2582_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.455360638702587 _cell_length_b 8.673551519213293 _cell_length_c 12.010245969417376 _cell_angle_alpha 80.948887407658034 _cell_angle_beta 78.145773485747696 _cell_angle_gamma 86.411610364528244 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 1.136488629176428 0.609259419640756 0.275633255506052 Cl1 Cl 1.149582924009342 0.221726148766018 -0.050198600026823 O1 O 0.928655295023081 0.337072660196160 0.430569341833980 H1 H 0.861135560772990 0.241198397233568 0.477199618843692 O2 O 0.674621316664860 0.117521315373882 0.694178124002028 O3 O 0.721366059873965 0.667463840426862 0.477605233460859 H3 H 0.836943679411547 0.607905413457701 0.478970120518412 N1 N 0.790600797967173 0.067241620267306 0.478823956838532 N2 N 0.702702968715873 -0.045310817210854 0.559071188511652 N3 N 0.356053127463351 -0.348523656047202 0.935023855301078 C1 C 0.941475585706573 0.163029474354238 0.289355261853749 C2 C 0.977605353432435 0.308041485270410 0.320828869787975 C3 C 1.069219916353122 0.420832760941732 0.234867796987892 C4 C 1.121026248985822 0.396007876043202 0.121050657401655 H4 H 1.194199202666880 0.485821731340613 0.056056773112767 C5 C 1.084013880314794 0.253144782458613 0.092494993536799 C6 C 0.997435145302848 0.136633516341618 0.174647358238492 H6 H 0.971482127487965 0.025127028847841 0.151159295706767 C7 C 0.848877676644078 0.041085513441607 0.373728292842082 H7 H 0.831026581738255 -0.071112425215512 0.346875359081959 C8 C 0.646049507783739 -0.010641755743334 0.669140482644661 C9 C 0.544738408065785 -0.133299408395960 0.757037110672271 C10 C 0.515934275449688 -0.284273428086861 0.738656292538563 H10 H 0.567007056487740 -0.325077606740682 0.656376357200883 C11 C 0.422358931677110 -0.386881165658389 0.830329423300927 H11 H 0.400548321133078 -0.506354397323247 0.819541387804961 C12 C 0.382050558977012 -0.202957377966169 0.951745498186292 H12 H 0.324645767001710 -0.174382288257468 1.037522982949442 C13 C 0.475427391366405 -0.092648194992695 0.866351752390372 H13 H 0.494835307621262 0.024345329901757 0.882541623575446 C14 C 0.637689290124089 0.626385908516258 0.389006948734655 H14A H 0.507488929904170 0.692592740972458 0.391661598824959 H14B H 0.612146467442463 0.501034132650411 0.403790182839005 H14C H 0.725457389994889 0.656609849137689 0.303669793177580 H2 H 0.694604408549150 -0.154936294454437 0.535806364813278 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2583_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 10.971978779451966 _cell_length_b 9.669907611256026 _cell_length_c 18.431100992155550 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 120.811418876778674 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br -0.373331427771703 1.093327073407798 0.952660725274075 Br2 Br -0.206904952739551 0.535299696185070 1.050637208601159 Cl1 Cl 0.311117048253925 1.285648469120736 0.815666109493849 O1 O -0.180319229105477 1.060852887949450 0.880362509078662 H1 H -0.108739497210998 1.044273077970660 0.861230098319764 O2 O 0.014594600308880 1.155719353973220 0.763778996867838 O3 O 0.245242522105979 0.701435770385935 0.858221122403796 H3A H 0.160030183413513 0.662825529178573 0.807893878519980 N1 N 0.003253332905233 0.943094762349055 0.856413741667286 N2 N 0.094901095923827 0.945053832146777 0.827760164219854 C1 C -0.093824962546089 0.829662997841138 0.929419888205699 C2 C -0.180513835966959 0.945342664402284 0.920763489471028 C3 C -0.265918671810572 0.936364283177362 0.957034756138012 C4 C -0.271598358383557 0.816804387728668 0.997067603320751 H4 H -0.338759704166391 0.812849054849905 1.024484220238985 C5 C -0.189415828985327 0.702783889270909 1.001967869471897 C6 C -0.099575797368286 0.709022996739481 0.970075864845130 H6 H -0.034184844102469 0.621056456550724 0.974591582166258 C7 C 0.000811307782198 0.833999419622789 0.896790747311375 H7 H 0.069055235497973 0.744613079514852 0.907140591414313 C8 C 0.093281961629310 1.053001669915088 0.780201209735813 C9 C 0.192093582157823 1.035275722501877 0.747618337286139 C10 C 0.292619199705991 1.135632952286421 0.758887838308496 C11 C 0.383529825472599 1.115210003720608 0.727952038455249 H11 H 0.462458485923911 1.193544274587890 0.739258118672912 C12 C 0.372641004374059 0.994527402263244 0.683717331259470 H12 H 0.443640262726786 0.978268999189734 0.659625510736139 C13 C 0.271123309548932 0.894730532131237 0.669903322339779 H13 H 0.261341653799886 0.800913949692244 0.634668610067673 C14 C 0.182170257447274 0.914995344658493 0.702154435699215 H14 H 0.102345895156354 0.837876114340007 0.691650072956806 C15 C 0.371529886017943 0.671006442613906 0.856235362354782 H15A H 0.432892205707980 0.766503378491721 0.867988801812375 H15B H 0.345481276159747 0.629234814338029 0.794557296913407 H15C H 0.436531097068367 0.595446137602410 0.905794724837862 H2 H 0.163895366200436 0.861387047697518 0.841207330296742 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2584_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.853839778614825 _cell_length_b 7.502304468698648 _cell_length_c 7.183498300593498 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.512527811600975 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.901287796343143 0.574456250370717 -0.372047099308965 N1 N 0.571106507707919 0.470893861222582 0.294268350001608 C1 C 0.672153601158255 0.543326389768228 -0.038543245983181 H1A H 0.595095687951132 0.575341421267929 -0.051583641260594 C2 C 0.727320704936719 0.576588625037032 -0.186668562266496 H2A H 0.695305312877849 0.640737143925322 -0.313574096419417 C3 C 0.824916842765146 0.527046402802898 -0.170371540751879 C4 C 0.868024473827102 0.443705975156857 -0.010372100810499 H4A H 0.943373825816500 0.401523245078710 -0.001003770303187 C5 C 0.812681112993321 0.415447223802891 0.138563906551368 H5A H 0.845949113727689 0.353377841589416 0.265891663494251 C6 C 0.714731747380833 0.465100549175553 0.127330797076866 C7 C 0.660439778704431 0.430091527959517 0.288804517286494 H7A H 0.702178265833522 0.363085901023943 0.407711172691788 C8 C 0.526310318670545 0.420420539062882 0.461039037876721 H8A H 0.473030568327419 0.314945352359249 0.420245693015662 H8B H 0.578462668064052 0.363790579072855 0.571146352260084 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2585_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.942118226128949 _cell_length_b 7.881612541145858 _cell_length_c 12.563306941005756 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 112.681988606195674 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.265628189124020 0.428941635284691 0.201079433973357 N1 N -0.107338040021487 0.342646202300941 0.410553529965911 C1 C 0.435957039967002 0.316248985881743 0.491527618299054 H1 H 0.391460078542384 0.388810476680492 0.534199336901639 C2 C 0.541732274483619 0.250351011089064 0.555786420207929 H2 H 0.578420835804621 0.268825442066242 0.648825910057785 C3 C 0.600210432219944 0.161519095613046 0.500846230220651 H3 H 0.681636279006812 0.106366122082608 0.551289677292512 C4 C 0.554508609070238 0.141200077477558 0.381029380794799 H4 H 0.600662904268173 0.070026689239036 0.339138117769565 C5 C 0.449827517547275 0.210053358225108 0.316991909079625 H5 H 0.412973965323282 0.197807299608973 0.223476016769597 C6 C 0.388493660611129 0.295738084753313 0.371417543256298 C7 C 0.277191887332603 0.368231725620887 0.297137885484751 C8 C 0.182864303992285 0.363221682343905 0.334378211729503 C9 C 0.084795662853541 0.454021040995801 0.269244798068713 H9 H 0.085314471812271 0.531225055154893 0.197693883258554 C10 C -0.010023924087928 0.448431524095694 0.293861366448647 H10 H -0.082405281603963 0.523006757423083 0.241444578156105 C11 C -0.013014732523766 0.349010773615871 0.387258248504689 C12 C 0.085566247348838 0.257234976707680 0.453241480479772 H12 H 0.088512222367653 0.177669068945650 0.524974269548753 C13 C 0.179970290611059 0.264830921110911 0.427205889968909 H13 H 0.252141890387832 0.189300720137630 0.479358861705269 C14 C -0.114099739902793 0.239032783539175 0.503427491080189 H14A H -0.034414821794508 0.238331720531570 0.577742211036365 H14B H -0.139000773990435 0.107804393609826 0.474932158735635 H14C H -0.176345626681333 0.294620506238834 0.532197576256556 C15 C -0.210323379136762 0.421400425925592 0.332507854281318 H15A H -0.202468244406067 0.560155588225431 0.331545674029079 H15B H -0.277651194031458 0.390445592833400 0.361412598465040 H15C H -0.234240812703801 0.373674460845311 0.243986836702531 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2587_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 6.272184004132831 _cell_length_b 4.681100485739718 _cell_length_c 25.446738847268609 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.357137458695234 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.303223385770757 0.045820197093994 0.277008722039428 N1 N 0.354062045406137 0.826450026899117 0.442697644011585 C1 C 0.210928182035126 0.408136708529127 0.363224646839166 C2 C 0.129003421228158 0.197350032907285 0.329478761921010 C3 C -0.076005311498061 0.086397790499910 0.333356366748241 C4 C -0.201464512311927 0.190427638721003 0.372594125252106 C5 C -0.122874672758116 0.402677817731217 0.406885374126682 C6 C 0.083810103674415 0.511770808169452 0.402675234232669 C7 C 0.162625566505583 0.731281108144963 0.439962964513863 C8 C 0.405845470568496 1.046442454530780 0.481431076731788 H1 H 0.370139227311659 0.495368741797709 0.359776182727332 H3 H -0.136367990570565 -0.078900974630880 0.306365821241560 H4 H -0.360350649918215 0.101635255060383 0.376340988549398 H5 H -0.222896362287334 0.487965162359615 0.436798177778526 H7 H 0.043129070010847 0.812301919718697 0.466564232335174 H8A H 0.451248169334829 1.241408597081160 0.460637752736886 H8B H 0.268641028926476 1.102123629318986 0.504836872661035 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2588_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.062137674939432 _cell_length_b 22.068961496754451 _cell_length_c 5.199100488800604 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 99.781443123258697 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.628949540661110 -0.007337209332895 -0.223723713296618 O2 O 0.470290398794667 0.063473817161905 -0.359437387283271 O3 O 1.081145001228552 0.173608260267689 1.029169130061707 C1 C 0.819532972977469 0.092602830566761 0.412751477850768 C2 C 0.898296685536785 0.056430656433708 0.603765779813787 C3 C 0.985655760110352 0.081184562793663 0.813339725657042 C4 C 0.998191716060411 0.144406427663878 0.835534769470871 C5 C 0.922561297129553 0.181519920414406 0.644861186204824 C6 C 0.834948997018373 0.156089523375465 0.439391928257472 C7 C 0.736063736362800 0.062682245162599 0.193992771380504 C8 C 0.626360624602111 0.083381154469392 0.027636993715604 C9 C 0.569635168303029 0.045455121764672 -0.197722525557961 C10 C 0.553501028003116 0.142075974894938 0.052182394009219 C11 C 0.584868670000814 0.192241279160123 -0.132257452830873 C12 C 1.164932175349367 0.137449916949012 1.225737103188739 C13 C 1.250434888068116 0.180279122845466 1.410873666389545 H1 H 0.583909535709613 -0.028648333930120 -0.394993515734733 H2 H 0.889277494115232 0.007355243132490 0.587151471215766 H3 H 1.044083161592884 0.051570315545022 0.956913576642914 H5 H 0.937817135364962 0.230336980753611 0.658669666846740 H6 H 0.781397036473614 0.185956269013822 0.290893850654119 H7 H 0.766939018235774 0.016401366356903 0.159604529252341 H10A H 0.575434300688482 0.157477536434171 0.255563777199553 H10B H 0.444827058458900 0.132478667726931 0.009246298123163 H11A H 0.561491863042902 0.176966924907258 -0.335282306888923 H11B H 0.691745608722466 0.205075624856549 -0.094348522296221 H11C H 0.524617753956207 0.232807013313683 -0.111897456497055 H12A H 1.227328822955609 0.106796538885504 1.129180412345071 H12B H 1.099291294993145 0.109882357042794 1.328477767394948 H13A H 1.316251160603839 0.207315647839289 1.307662199400832 H13B H 1.314194463154477 0.153791122927976 1.562237174325739 H13C H 1.187420303935959 0.211174139909527 1.502990749177325 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2590_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.501920540572514 _cell_length_b 12.294243612030142 _cell_length_c 12.825048636416737 _cell_angle_alpha 62.981951341742047 _cell_angle_beta 79.938863304191244 _cell_angle_gamma 82.058213943116229 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.249943796734786 0.415316678371509 0.553654559581281 O2 O 0.588858617849904 0.265322218501725 0.631654873764193 O3 O 0.874132620175958 0.145457426855256 1.010701883474530 O4 O 0.713782883388808 0.260870631483168 1.110002690602133 N1 N 0.034429350553739 0.559990420738680 0.652945846358768 N2 N 0.410648332136036 0.351330150880211 0.635101985325051 C1 C 0.384595423282450 0.378865243105172 0.733624236304631 C2 C 0.551527209547677 0.300725070426433 0.825654611084564 H2A H 0.692658783105359 0.225991893005398 0.816072839354440 C3 C 0.538734873019005 0.318686059094161 0.925505478373382 C4 C 0.352444421790824 0.418454970297103 0.932359357694993 H4A H 0.342351377467589 0.432415927298173 1.010744285591397 C5 C 0.190478095820705 0.497087669715721 0.842892425573752 H5A H 0.058990965686620 0.574958101507493 0.849852494632035 C6 C 0.196363280716249 0.481769251731283 0.738660947576041 C7 C -0.158618594688030 0.664902900090111 0.654143069085425 H7A H -0.298151584322464 0.637725463653908 0.740406391514178 H7B H -0.312549116891958 0.687689830177389 0.588563181142904 C8 C 0.011356574479283 0.777032316241531 0.624899032468095 H8A H 0.167340038909837 0.753716860786092 0.690055336599233 H8B H 0.149186107049850 0.802944985226256 0.538521133398002 C9 C -0.210433238155129 0.882765437963455 0.625246414628558 H9A H -0.090956366984940 0.960908476909257 0.611751331381371 H9B H -0.359016469866327 0.854252949867999 0.709500272522187 H9C H -0.355543658389143 0.914465590879103 0.555006099699256 C10 C 0.713290695036560 0.240986141708213 1.024252857788355 C11 C 1.053490412555806 0.064281808843602 1.105187307965645 H11A H 1.139962793239200 0.119601644976827 1.138869087533634 H11B H 1.241416340016339 0.027856740234247 1.060814320983789 C12 C 0.869702339555341 -0.036673329828637 1.202143327587062 H12A H 1.014479865557312 -0.099463255033143 1.268638363814381 H12B H 0.778919673980268 -0.089650240604408 1.166861514920929 H12C H 0.681992481441453 0.000170193492343 1.246278941516138 H1N1 H 0.047949267165234 0.542787054647961 0.581568371055610 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2591_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 8.745158616649681 _cell_length_b 8.431595665827990 _cell_length_c 12.326915767197850 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.107679686767725 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.609216565536737 0.146826672264272 0.481297686173252 O2 O 0.707741108193890 0.295912057531151 0.649285437782061 O3 O 1.139964446668600 -0.147492904315417 0.750637748978177 O4 O 0.973268411263684 -0.431406809353392 0.679445263312878 O5 O 1.117048780132132 -0.379494760609461 0.546268150542814 N1 N 1.010985049639547 -0.349028933308956 0.603392200809027 C1 C 0.711113698478924 0.033114798016431 0.509604866267762 C2 C 0.717518918268972 -0.102791751953503 0.443684044688649 C3 C 0.817785455937044 -0.224439656507718 0.475072588001784 C4 C 0.914742828940712 -0.210264805193179 0.571446712389445 C5 C 0.918653390121143 -0.074265178505328 0.635346920719519 C6 C 1.034974754557190 -0.050820748743217 0.729229928950431 C7 C 1.026183046868062 0.095883982917465 0.792667652228997 C8 C 0.920151408514009 0.208464397803647 0.766154629609943 C9 C 0.807508625755009 0.190322772647940 0.671941291709298 C10 C 0.813237741012971 0.048265451115229 0.604938922943529 H8 H 0.916860305826857 0.318133618532232 0.812290559245089 H2 H 0.642374352509125 -0.111749028180064 0.368724993167090 H3 H 0.820516275373758 -0.331236537451752 0.425625484743169 H7 H 1.113902982320458 0.110943701474502 0.860243545792221 H1O1 H 0.626274144514424 0.230565808979992 0.541646482707014 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2592_100K_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.380617690107753 _cell_length_b 7.747210713948002 _cell_length_c 31.851902573171021 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.632718919331462 0.159575446283971 0.510742705925287 Cl2 Cl 0.483832886246870 0.125024849935600 0.665160632554150 Cl3 Cl 1.072358819344927 0.690602309733885 0.957923479619354 Cl4 Cl 0.781735767981643 0.287341817613409 0.917178046501475 O1 O 0.638466536930148 0.403004468736064 0.778435715810152 C1 C 0.571315769040734 0.203241909028275 0.632760093626196 C2 C 0.566352748547161 0.159260563294183 0.590359802338592 H2A H 0.509654547719548 0.079331359999133 0.578857395206690 C3 C 0.634999967521844 0.219371176786950 0.563113342195915 C4 C 0.705811446943650 0.327324285996754 0.577483883852636 H4A H 0.756524317274615 0.379724373597372 0.555660950404383 C5 C 0.710649100964693 0.365753172132715 0.619937315422959 H5A H 0.765509592724330 0.451525214091816 0.630637478298271 C6 C 0.645675577442929 0.302207485396325 0.649372564296786 C7 C 0.652943938302811 0.338169436291589 0.694115468303092 H7A H 0.587831264847663 0.343354507487396 0.711650908455303 C8 C 0.731619067913303 0.361048288457850 0.717273058065466 C9 C 0.828840669386013 0.344705870181945 0.700024975642849 H9A H 0.847400200890873 0.464950984600691 0.683550064795673 H9B H 0.830410831455143 0.241830181239908 0.676206120078739 C10 C 0.902075867132271 0.314825874216925 0.733819039716154 H10A H 0.971713903854632 0.319124742693838 0.719905527528168 H10B H 0.893645395949407 0.187108231493780 0.748346913757477 C11 C 0.894003678459136 0.455781345890417 0.767092013560437 H11A H 0.949925487956376 0.444906392203857 0.790298585353784 H11B H 0.902824864661947 0.582835905161072 0.751993420952451 C12 C 0.801296966334629 0.445162880380934 0.788741580944732 C13 C 0.718093835931916 0.401524913222770 0.762909351958012 C14 C 0.788678903642703 0.462954471583737 0.830835047793858 H14A H 0.719344083465405 0.434647464897477 0.843005352490160 C15 C 0.858875200888527 0.514034667470881 0.861383053137451 C16 C 0.925665121940464 0.641594692509926 0.852058496968922 H16A H 0.922616651349825 0.705710160710463 0.821722679831763 C17 C 0.991177592560095 0.696089998968352 0.881224993060589 H17A H 1.041230912450298 0.795849945291849 0.873190109080690 C18 C 0.990727381582213 0.623406365876059 0.921226384229869 C19 C 0.925380021530938 0.498734176992519 0.932394975135308 H19A H 0.925176228320358 0.443149047282362 0.963714533430439 C20 C 0.860624245676848 0.445886419715950 0.902531004634082 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2592_298K_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 14.450638292217496 _cell_length_b 7.811186643909934 _cell_length_c 31.532679723382344 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl -0.373886772952558 0.131435779276381 -0.492774245106627 Cl2 Cl -0.517511902114439 0.111497223087569 -0.335702993915180 Cl3 Cl 0.071214703921701 0.675668945123428 -0.043781776816622 Cl4 Cl -0.217197502513447 0.271587048504313 -0.083561436482795 O1 O -0.362631636217163 0.389606058461779 -0.223689824211178 C1 C -0.431170279953015 0.184866183820037 -0.369400274951226 C2 C -0.437552999331563 0.138114067842155 -0.411964788182243 H2A H -0.494677064362052 0.059091677760503 -0.422889293463234 C3 C -0.369717222407759 0.194390949619930 -0.440156191180804 C4 C -0.298198217245358 0.300874500657310 -0.426530581811224 H4A H -0.248074179495752 0.350231419958113 -0.449094575180233 C5 C -0.291939676604314 0.342124352614634 -0.383860293600102 H5A H -0.236514896711646 0.426678806028932 -0.373761714029911 C6 C -0.356261326954881 0.282992433497483 -0.353513235304185 C7 C -0.348255728898053 0.321933145727673 -0.308547364066151 H7A H -0.412830067897056 0.328422093278600 -0.290702607343918 C8 C -0.269856641970795 0.345532266375058 -0.285321075985769 C9 C -0.173153415072486 0.328618533180704 -0.302724833562120 H9A H -0.154722591180402 0.447264869097899 -0.319630512566132 H9B H -0.171702415204261 0.225866895181788 -0.326572356625105 C10 C -0.100275675605935 0.299710965330768 -0.268537105182903 H10A H -0.108626371501643 0.173331027221490 -0.253758448147835 H10B H -0.030965602103732 0.303719434233080 -0.282556104918135 C11 C -0.108222415597686 0.439764752357044 -0.235022387547157 H11A H -0.052615253958102 0.428772097323381 -0.211572657899556 H11B H -0.099166022097371 0.565449877282858 -0.250348087183655 C12 C -0.200586156796032 0.429823961668165 -0.213218468099568 C13 C -0.283355000071531 0.387001924189081 -0.239314768866989 C14 C -0.213200956069909 0.447532240293869 -0.170717062691405 H14A H -0.282167210935749 0.419546304580804 -0.158410619431827 C15 C -0.143214871127942 0.498851928434642 -0.140024331787662 C16 C -0.077885633664675 0.626893795405204 -0.149672274401978 H16A H -0.082100332024980 0.690894552176760 -0.180228935726576 C17 C -0.012298944809693 0.681774741839881 -0.120533787756243 H17A H 0.036519217070271 0.782064220504628 -0.128788357428573 C18 C -0.011083365435032 0.608662044002917 -0.080272183980770 C19 C -0.075036073953151 0.483653695143489 -0.068747759164231 H19A H -0.073852306267875 0.427850529857591 -0.037210992383118 C20 C -0.140042638088205 0.430632993228423 -0.098574336352724 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2594_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 16.003480498007470 _cell_length_b 6.708187588556798 _cell_length_c 29.962000025019432 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 121.391374014028116 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1A O 1.011433964794714 0.506744068927682 0.906874727032793 O2A O 0.868434561857941 0.530321280150641 0.905378475439826 O3A O 0.570572129906672 0.539410988489783 0.734401270926548 O4A O 0.567632774192093 0.544780948197064 0.660434106538434 N1A N 0.614119522560802 0.540346037320050 0.709877300661247 N2A N 0.731375426309315 0.544013155325163 0.660791083085944 H2NA H 0.656629392964494 0.547955444494951 0.642169735190784 C1A C 0.765461540656759 0.531595027501068 0.792995591304149 H1A H 0.720214229812619 0.532496419557519 0.810174100422397 C2A C 0.719039191562455 0.535972735682945 0.738484808201954 C3A C 0.774810979575418 0.536338075547157 0.712995757146804 C4A C 0.878580011050720 0.528505660959621 0.746979023325589 H4A H 0.924614857278136 0.526170266892626 0.730367458544557 C5A C 0.922372776247281 0.524047554220907 0.800300245244527 H5A H 1.001695694616739 0.518993110172967 0.824473206429465 C6A C 0.866567827026873 0.526063515185045 0.824582615275056 C7A C 0.912597820495078 0.521792332194447 0.881862624633870 C8A C 1.062496431085439 0.501069808184168 0.963621765999630 H8A H 1.034583821519809 0.374897031621689 0.975358317805052 H8B H 1.045187295366987 0.637877808655564 0.977259259889615 C9A C 1.170643269875267 0.482316581300866 0.984467753078853 H9A H 1.210183825323235 0.482483049509842 1.027296577739066 H9B H 1.197022755747970 0.606811903037166 0.971396933097219 H9C H 1.187062093418349 0.343056516727497 0.971402091728241 C10A C 0.775397999043043 0.548636409704978 0.627760929370661 C11A C 0.831109416616384 0.354275932563002 0.633409803813600 H11A H 0.781310562899579 0.226824196582004 0.622425759154636 H11B H 0.893369553805096 0.331456456924587 0.673112147727314 H11C H 0.860879677885842 0.360107212215328 0.607721565753048 C12A C 0.687584639226030 0.564059411721956 0.571506108463661 H12A H 0.637591911832828 0.437673678908407 0.562262674386978 H12B H 0.713231591638557 0.561849961759107 0.543965853870596 H12C H 0.647960141931922 0.704165822272151 0.566100433704857 C13A C 0.839792037219376 0.734542346830632 0.639497385883065 H13A H 0.900108559118436 0.741587413658542 0.680195924904289 H13B H 0.795010502000484 0.869304980413590 0.630409833258965 H13C H 0.872752905054105 0.731955942778974 0.615326246646385 O1B O 0.493116419733026 0.438391396002020 0.103830406843683 O2B O 0.636132952681869 0.452347975486494 0.104693921244956 O3B O 0.934440258059921 0.475086494807727 0.273752053144934 O4B O 0.939702350483163 0.476121219063785 0.348411703268625 N1B N 0.892177088659949 0.473444784572073 0.298932972508724 N2B N 0.776854390338014 0.473028359748250 0.349364415753296 H2NB H 0.851550962807396 0.476330441806312 0.367765824981881 C1B C 0.739816371248412 0.462938576492303 0.216503047055954 H1B H 0.784128978761340 0.462307779932706 0.198777768456024 C2B C 0.787350757810916 0.468380961195647 0.271036111333626 C3B C 0.732623121833449 0.468771575240895 0.297076470727202 C4B C 0.628767758980432 0.464746486649409 0.263638084955558 H4B H 0.583158476135326 0.465963915914478 0.280483719142225 C5B C 0.583779960615392 0.459429925143712 0.210275609384170 H5B H 0.504350385082614 0.456548549317085 0.186606495124094 C6B C 0.638670798584411 0.457895411063660 0.185492443504940 C7B C 0.591980786720351 0.450135766674445 0.128252250535994 C8B C 0.439646783059619 0.428199453557527 0.047095179564993 H8C H 0.372155258498887 0.348948239532299 0.036893206258216 H8D H 0.482054991472832 0.338493287807878 0.035242625096395 C9B C 0.418468373047461 0.633916379225192 0.022743661774278 H9D H 0.378348881916939 0.619709712530450 -0.019968323545616 H9E H 0.486661986590533 0.714917411849631 0.035213707047251 H9F H 0.374454858481576 0.721686350534983 0.033930165152152 C10B C 0.733458286178236 0.470780165655378 0.382700910587005 C11B C 0.674954520936944 0.278232071681753 0.374405813008798 H11D H 0.611411021875120 0.264782827156035 0.334720497429037 H11E H 0.646745029458623 0.277880285120725 0.400795227033035 H11F H 0.722420144651080 0.148238481331763 0.382926276611007 C12B C 0.822032820423068 0.474407122263526 0.438970877269108 H12D H 0.865329388399359 0.610390112028895 0.445862807451536 H12E H 0.868460449712875 0.343099837556683 0.446338479906219 H12F H 0.796978395795487 0.472011096777879 0.466765445497462 C13B C 0.671050562686929 0.657735759169816 0.373738961470942 H13D H 0.715829320257151 0.791921702175276 0.381923581241087 H13E H 0.642676315760546 0.653645699146677 0.400056743966797 H13F H 0.607430590335901 0.666936294189860 0.333968352159744 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2597_H_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 8.161067564276721 _cell_length_b 5.433178255838484 _cell_length_c 38.657674273155472 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.068571597084331 0.582129603179212 0.350359543880458 N5 N -0.010318057656556 0.221772580457707 0.397378264242201 C11 C 0.067881917239112 0.427990479079070 0.389586439532502 N6 N 0.155129681380558 0.509621655133055 0.417681920751601 C1 C -0.101228827619405 0.315262423034416 0.606688742151977 H1A H -0.020752958293651 0.165349688225471 0.598893529855541 C7 C -0.051625269430817 0.520829092820868 0.550173870396704 N4 N 0.030772797891764 0.163634302860054 0.431211680435868 C13 C -0.086681601099371 0.448751594600432 0.290681728198242 N1 N -0.040090300292963 0.731595548407636 0.530736654320928 C3 C -0.268823969495192 0.508008688787204 0.650628533997431 H3A H -0.320629110161074 0.508840092860854 0.676577284153838 N2 N 0.049054255302324 0.687967245998290 0.503058576661175 C5 C -0.233817124445706 0.704216022589853 0.594958151572266 H5B H -0.257559407401230 0.857118573545377 0.577546764673260 C14 C -0.004130060701259 0.287561716301226 0.268415991690807 H14A H 0.058207279976376 0.127075135329900 0.278950983699820 N3 N 0.094520464636942 0.448741006728984 0.504428391812188 C16 C -0.083525923268652 0.532917940602749 0.219027205901633 H16A H -0.081852670451040 0.565479642993944 0.191231403984235 N7 N 0.258689935774290 0.713438419542969 0.417201577113871 C2 C -0.168821531163360 0.314252384908305 0.639761829606688 H2B H -0.142063263880376 0.161759896301132 0.657137375821732 C4 C -0.302032122107545 0.701681094751206 0.627987909887111 H4B H -0.381478432010395 0.852166986949621 0.635970191089502 C6 C -0.131931115784443 0.511674900102393 0.583942603506536 C17 C -0.165311363961004 0.695436366685698 0.241020513360174 H17A H -0.229683603639880 0.854832412569095 0.230742609345189 C10 C 0.129030688589675 0.337066960566771 0.443096266082584 C18 C -0.166100847922258 0.654370350362394 0.276627579820814 H18A H -0.229914230082174 0.782475029505020 0.293648408532076 C8 C 0.034655452162360 0.337451542941384 0.533038921696590 H8A H 0.051668924762101 0.142873023987913 0.538128748792106 C15 C -0.002305252066314 0.329135568118473 0.232829017408988 H15A H 0.063109038933724 0.201786747923235 0.215995753497730 C9 C 0.203412400450057 0.343519739198747 0.478217821834925 H9A H 0.230187447773515 0.155072396431832 0.486520206175141 H9B H 0.317751149585355 0.449263236254401 0.478031090991125 C12 C -0.091211893922097 0.398895304056649 0.328875249864056 H12A H -0.067530759195448 0.205016433819449 0.334777768554947 H12B H -0.208722824528268 0.451003121503650 0.340521891773766 H7A H 0.207325135519139 0.851414071715656 0.431628483247102 H7B H 0.370885626379598 0.658650684700195 0.426323520084582 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_at2603_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.651141582705050 _cell_length_b 7.147189652689781 _cell_length_c 26.208229088217777 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.086092983338318 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.779556064859896 0.859800211940190 0.104137504929785 O2 O 0.522670132305224 0.574309526910525 0.161956985375765 C1 C 0.755699455595986 0.361335485434018 0.075573147376916 H1A H 0.756924033604005 0.309272950676258 0.114662287886665 C2 C 0.753593807129980 0.235326304962267 0.035240551554207 H2A H 0.755101923405627 0.085995594316210 0.043609342439704 C3 C 0.746977159142294 0.298547266696297 -0.015606432248941 C4 C 0.746210700610416 0.492126264648066 -0.024903225353722 H4A H 0.738804859251301 0.542002554354212 -0.064321142216313 C5 C 0.752047014109712 0.618596248039980 0.015273051603191 H5A H 0.750936520915927 0.768506078793183 0.008000925872901 C6 C 0.754975394692253 0.554837986601702 0.066104862621229 C7 C 0.756107968676569 0.688492269871140 0.108452961288928 C8 C 0.701686129205122 0.620134161577846 0.160763135434350 C9 C 0.851678006973715 0.630612760674893 0.205827050825906 C10 C 1.051152158410495 0.689161306076737 0.201545073132260 H10A H 1.098755554596160 0.722938699869904 0.164161386498604 C11 C 1.188210734332585 0.706787986375486 0.245030278430492 H11A H 1.341452920159326 0.753789536333606 0.241063138857235 C12 C 1.131201930366512 0.665842059082817 0.293871268267566 C13 C 0.933961000550190 0.600683274329679 0.297713346850880 H13A H 0.888723359116586 0.562567784030153 0.335133517863702 C14 C 0.795621829766401 0.583687062012115 0.254443908371664 H14A H 0.642291656630014 0.534664718175639 0.257388916842961 C15 C 0.742096680671208 0.161546075676166 -0.059050093992068 H15A H 0.687455645148548 0.227488239725466 -0.095668622768580 H15B H 0.643451269904415 0.042360033289258 -0.052877000235010 H15C H 0.894215065821563 0.105708901502982 -0.062492686865512 C16 C 1.279148612756755 0.691636201369531 0.340601335578965 H16A H 1.207162356642745 0.672004998031598 0.375886770764611 H16B H 1.343605885440662 0.833060461800701 0.341064535111824 H16C H 1.405711821426732 0.592359549932251 0.341080166978153 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bg2191_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 8.703877148839899 _cell_length_b 12.694765033626902 _cell_length_c 20.706591194605359 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103247353583061 0.895945992390237 0.403855124187541 C2 C 0.190182893872610 0.986378433430318 0.397359606736980 H2 H 0.206319627630252 1.020575873570640 0.349627116624674 C3 C 0.256427163804939 1.036910113001590 0.451223371068204 H3 H 0.324065213089978 1.108052434531143 0.444650344840585 C4 C 0.235125363611984 0.996606586345200 0.512155728808873 H4 H 0.285116806888646 1.035606722060406 0.554076686467313 C5 C 0.148260271627944 0.903383612807237 0.521342589075733 C6 C 0.127993702530157 0.860119419340871 0.583778544515199 H6 H 0.178371338736927 0.900318729461900 0.624994740274419 C7 C 0.046565227783017 0.768320892928670 0.592649232942324 H7 H 0.034214477552125 0.735708001354867 0.640935949631527 C8 C -0.020380040287682 0.717148805328036 0.539189589087458 H8 H -0.084424527330470 0.644491857640337 0.546279104177015 C9 C -0.005051048088260 0.757988429445371 0.477763837008444 H9 H -0.059578844464137 0.716913992845405 0.437782410833904 C10 C 0.080448347511777 0.851419565023217 0.466592184943447 C11 C 0.035273883008587 0.843055348994983 0.344494350771992 H11 H -0.079070964138432 0.811254709527192 0.355100120350810 C12 C 0.140938355726941 0.755038960612355 0.315573283809293 H12 H 0.228887263768349 0.730475043284477 0.350471100630105 C13 C 0.138140517445744 0.893260117491878 0.245325147980181 C14 C 0.056955540523731 0.656343713806262 0.291715943903048 N1 N 0.027372819497916 0.912307256207236 0.288636566020274 H1 H -0.031125509709407 0.982631614996432 0.287229523259446 O1 O -0.026856308194342 0.612829283587844 0.337771173559809 H1A H -0.081698704483457 0.545332955519641 0.321589492271131 O2 O 0.073073009740579 0.621750143030588 0.236703598795319 O3 O 0.218263076466922 0.804405203716780 0.261655100538177 O4 O 0.171661702487296 0.944051995865809 0.195977456701241 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bg2193_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.873795906243467 _cell_length_b 9.478694297413385 _cell_length_c 13.207306754245817 _cell_angle_alpha 93.113384692241226 _cell_angle_beta 107.609663147480802 _cell_angle_gamma 94.306572015693462 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O2 O 0.440037021801500 0.355985199773915 0.421072039022122 O1 O 0.993268644412701 0.652017816353165 0.906420786925160 H1 H 1.014977739731080 0.722452856531942 0.852540413319302 N1 N 0.981971201951023 0.851703317728715 0.790261642504283 N2 N 0.959815118771739 0.776397358571914 0.577213734332471 N3 N 0.731793354916569 0.547645453473449 0.443035247792629 C1 C 0.787621570464123 0.812198200489865 0.878057440825525 C2 C 0.860775850022178 0.692323060167666 0.924497005637622 C3 C 0.793693458234664 0.614807691152613 0.990426178803080 H3 H 0.854122194925788 0.526362401305968 1.027844115447353 C4 C 0.653399498113385 0.651055516903311 1.006083613547611 H4 H 0.602559742932696 0.588863371837780 1.057026494365019 C5 C 0.574577256294187 0.765492185999761 0.958169534533701 C6 C 0.644614331783298 0.844773842545042 0.895856195436549 H6 H 0.586841302297676 0.934263258835742 0.858013422872180 C7 C 0.421701528018328 0.801177208051244 0.975844757064655 H7A H 0.442628463797258 0.852358039340554 1.056212657611117 H7B H 0.339846783350170 0.705803326026505 0.968993596486217 H7C H 0.361117155063578 0.874022876478718 0.918778437878935 C8 C 0.858591725978516 0.896043198910560 0.811774064609940 C9 C 0.790666580963741 1.027650078002981 0.768465144948335 C10 C 0.808722240999565 1.152551395505331 0.834423196479950 H10 H 0.867419720286382 1.153405890945828 0.919802623317395 C11 C 0.755146000611029 1.277207671083267 0.790650126391303 H11 H 0.772741034661642 1.374484037173931 0.842346995437780 C12 C 0.680402236966551 1.277081854800611 0.681180730610660 H12 H 0.637888409605261 1.373802616803932 0.646421035613255 C13 C 0.659288544417288 1.151742647028351 0.615648246883623 H13 H 0.598704378451854 1.151532364611151 0.530568042697725 C14 C 0.715115716725807 1.027476340149694 0.658645905045332 H14 H 0.701277789360657 0.929333010447377 0.608242472482205 C15 C 1.072484704862208 0.931375220359691 0.738495078422382 C16 C 1.174962560522514 1.048461037668560 0.795162338109910 H16 H 1.173662778389402 1.080781450335499 0.875236228048094 C17 C 1.277275158275033 1.122011455626060 0.750329784521012 H17 H 1.354318267618241 1.214092981594249 0.794533321616504 C18 C 1.277055160469483 1.079845769323953 0.647358475325439 H18 H 1.353777864571232 1.138942791517083 0.610802246010844 C19 C 1.174441070930633 0.965326878831353 0.590226173504320 H19 H 1.168476452331606 0.938888946164030 0.507927247438721 C20 C 1.071286294884348 0.887436149259311 0.633980156433533 C21 C 0.979267834362315 0.713146895015730 0.493590713351425 H21 H 1.084548808782178 0.736934992712777 0.467617467835210 C22 C 0.867314213295967 0.604178255488548 0.425957411404609 C23 C 0.879722923438987 0.535340981483799 0.331757340116575 H23 H 0.976117771752375 0.557220476012419 0.298657977193398 C24 C 0.748434961520684 0.435392397732494 0.292416832519796 H24 H 0.720384574765885 0.361085312951524 0.222543209830171 C25 C 0.657221833057891 0.443482679175412 0.362926581426677 C26 C 0.517314755006158 0.353321733003214 0.356701694087344 H26 H 0.480833507346892 0.274300072802114 0.286692120887561 H3A H 0.686579447076519 0.581814155079881 0.502167111419384 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bg2195_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.454778118431205 _cell_length_b 12.909914911233574 _cell_length_c 3.727212116511406 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.609411950339532 0.526908171692267 1.085418833391389 O2 O 0.408925383685662 0.786841715704723 1.427263151736729 N1 N 0.491973809650396 0.639223857231145 1.271428036864977 H1 H 0.449822094754100 0.583395173218754 1.383883166015004 N2 N 0.693571678786509 1.020819897416790 0.850407869532560 H2A H 0.649359522110075 1.081633306051066 0.887550328517063 H2B H 0.755850683741699 1.033822570472941 0.730381343285221 C1 C 0.578630541368873 0.616372437052107 1.123325000064459 C2 C 0.707801024189916 0.737453612160722 0.882428492067986 H2 H 0.756126307246384 0.676769087365096 0.806432602027111 C3 C 0.730926436800482 0.840085854587581 0.828858891330736 H3 H 0.797352447160851 0.859452048515304 0.710096497604949 C4 C 0.669023656398294 0.921801268757201 0.917469420946370 C5 C 0.581902425866370 0.897340229110103 1.075722228424399 H5 H 0.534425695145006 0.958963619044602 1.152397900166893 C6 C 0.477382280952973 0.745559498673587 1.292101251503798 C7 C 0.560840769223646 0.794586401489427 1.129262709415609 C8 C 0.621826803418492 0.714474445079814 1.033372277104748 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bg2196_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 4.843414526030037 _cell_length_b 23.769770178106370 _cell_length_c 10.069263557937214 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 89.716236567325907 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.516811478681371 0.583279786218863 0.913207441593716 C2 C 0.373777405217926 0.595209639067947 0.795387193962944 C3 C 0.415826237188244 0.563154979919777 0.681194686793557 H3 H 0.302443289972493 0.573837622318477 0.591737333083197 C4 C 0.604361501606995 0.518893467227206 0.682801061900930 H4 H 0.639678097962979 0.494213727282500 0.593290205403947 C5 C 0.748044012983721 0.506440233976496 0.798840377729702 H5 H 0.891599024697820 0.471259134206816 0.801730654379813 C6 C 0.703833054386197 0.538297331358492 0.912706786711708 H6 H 0.811613454371153 0.528568294212341 1.003925673159496 C7 C 0.655579558134190 0.629089426922397 1.121755418038123 C8 C 0.548686055295918 0.662513911292326 1.236851863667909 C9 C 0.651201682894144 0.652981107343151 1.366226123838803 C10 C 0.544707240554607 0.685933828492391 1.469768395295377 H10 H 0.619429438851470 0.678300804389634 1.570062738007657 C11 C 0.345681053074310 0.727218476007502 1.448058310819572 H11 H 0.266033474689564 0.751551908144273 1.531456609202285 C12 C 0.247412389064513 0.736713357114431 1.320101833708081 H12 H 0.090049194159756 0.768508869308325 1.302338474781936 C13 C 0.349173415614616 0.704350996230334 1.215507457111583 H13 H 0.273263993286970 0.711708719030688 1.115418219433323 C14 C 0.860868949158874 0.608374814695254 1.397843570040159 H14A H 1.064486220675097 0.619429379242914 1.357581219267458 H14B H 0.804135664352271 0.567614221497687 1.354679138008599 H14C H 0.877194908790130 0.603394324716210 1.505664161568331 N1 N 0.463715711462154 0.614907349702649 1.028707427332195 H1N H 0.260079603500223 0.623976579880394 1.048951294754172 O1 O 0.903874604759801 0.615909206062619 1.111819355658711 Cl1 Cl 0.146799720569186 0.651749575105734 0.790237602078838 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bh2172_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y-1/2,-z-1/2 7 x,-y,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 12.928123934877958 _cell_length_b 21.057479677567983 _cell_length_c 8.963187440082203 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.793490848402723 0.888000750753446 0.981161803248281 C2 C 0.774947932101738 0.840101512831826 1.086598000176738 C3 C 0.672293467115874 0.820740311409675 1.108021388923449 H3 H 0.654539271393678 0.783248599709514 1.187789468002264 C4 C 0.591969685466493 0.848019844190359 1.027752544841909 H4 H 0.512961056024164 0.832250415833585 1.047258873528768 C5 C 0.612871219794261 0.895167174400698 0.923277768346840 H5 H 0.549474588954829 0.916558525657735 0.861322211010277 C6 C 0.713886243872865 0.916192114903060 0.897207493832519 C7 C 0.735768184954246 0.966195029872965 0.779750111410384 H7 H 0.801125300776440 0.995876914766475 0.816807874771290 C8 C 0.645481012961731 1.011854403897900 0.754860942651651 H8A H 0.582093869146495 0.989323941047348 0.693005276768247 H8B H 0.671058104028453 1.052564604692424 0.688795442010438 H8C H 0.614342207214462 1.029855707264672 0.860577118024814 C9 C 0.769011266872249 0.934198080103343 0.633207868840618 H9A H 0.834091133181371 0.901422666917286 0.649315578451202 H9B H 0.792304220379040 0.969999969597913 0.551083557490836 H9C H 0.704611428137203 0.906733746626181 0.586090821512462 C10 C 0.859365915668722 0.808243978876518 1.177474043978513 H10 H 0.934919309714297 0.827497200942955 1.144628352105198 C11 C 0.844951293199838 0.821781047442554 1.344472268638266 H11A H 0.849532617178317 0.872890837512380 1.366806876751189 H11B H 0.904252113518236 0.797726683343053 1.411382786676604 H11C H 0.769649360638421 0.804556126570281 1.383621021814127 C12 C 0.861367538733830 0.736651310252573 1.145161854506588 H12A H 0.788286893699873 0.714021898627225 1.177510914544902 H12B H 0.923339226983411 0.713562472469321 1.208558367274564 H12C H 0.874381457239843 0.727851452361935 1.025972016172303 N13 N 0.901006556044588 0.908619312145845 0.956089979488488 H13X H 0.906597464404737 0.948554605398428 0.888561768661855 H13Y H 0.943557505176368 0.872622329194017 0.897387087664246 H13Z H 0.938100174689785 0.921051274943165 1.056079906572177 Cl1X Cl 1.000000000000000 0.972020502137195 1.250000000000000 Cl1Y Cl 1.000000000000000 0.810766169871571 0.750000000000000 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bh2181_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.527587181844389 _cell_length_b 7.043804406482026 _cell_length_c 11.344644065622843 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 103.176572512922874 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl2 Cl 0.051187286521263 0.238330420567266 0.348690687707177 Cl1 Cl 0.343208005294461 -0.140171939289488 0.874115471261128 O1 O 0.360651127147657 -0.042920227264298 0.595805705735567 N1 N 0.097835881928389 0.131769318430754 0.619127641173286 C1 C 0.270745580432508 0.077656736548758 0.910653763222392 C2 C 0.243486867882044 0.094430670877769 1.026841533646506 C3 C 0.187144165328615 0.264075581320778 1.064475016299966 C4 C 0.159539101316215 0.417133711092483 0.984625318964612 C5 C 0.185045449240317 0.398368189400964 0.868270431780499 C6 C 0.240678757854802 0.228545329830346 0.827267362758606 C7 C 0.253272803398350 0.212002960695672 0.695442591639984 C8 C 0.390051851199978 0.083229288768451 0.672186244269614 C9 C 0.557473293201385 0.147990531617520 0.731711377185333 C10 C 0.584415109649529 0.345690618643691 0.680317549056102 C11 C 0.452965189314770 0.483942329590420 0.696139027120978 C12 C 0.286115047964635 0.405319896602805 0.638911710258227 C13 C -0.053389781586578 0.221239838221111 0.635770127719727 H11B H 0.462760744278700 0.511964534089290 0.792975182435465 H12A H 0.276810309676783 0.379230889598247 0.541840242029895 H13A H -0.075901215512570 0.175355953405643 0.722314529551821 H10B H 0.583463715302451 0.332893663914878 0.583673595600279 H9A H 0.643318950852708 0.042104784386807 0.713757099913486 H1B H 0.100548548436282 0.149295359990153 0.526842374336170 H10A H 0.704043967228175 0.399849807686463 0.724631748834869 H13B H -0.150655847691086 0.172531215514472 0.561853720585802 H9B H 0.569508795874146 0.158599988554720 0.830148859346669 H5 H 0.156048385883236 0.518690003173039 0.806930625640194 H12B H 0.191257039078487 0.508065065448171 0.644845879674238 H3 H 0.163281286087197 0.273757086606568 1.154827933084288 H2 H 0.265154699817886 -0.027881749291376 1.086695996009631 H4 H 0.114979281348488 0.551509381043274 1.011298975970458 H13C H -0.045088125589487 0.376104971596743 0.632759687972193 H1A H 0.087677828378433 -0.014969875523173 0.633712030190471 H11A H 0.468066622170527 0.621112205998561 0.654145136029398 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bi2294_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.815707871623252 _cell_length_b 10.401720248081141 _cell_length_c 16.082793393572324 _cell_angle_alpha 101.058113719992960 _cell_angle_beta 92.779854872464682 _cell_angle_gamma 95.778440036228815 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O O 0.643832459531092 0.621607808776032 0.335506639172318 N N 0.654468878621763 0.558435034764496 0.245851316609669 C1 C 0.834544554579886 0.431069808699398 0.173634371736935 C2 C 0.959538628763128 0.537269389606927 0.189751084349137 H2A H 0.923439805993057 0.634735605917156 0.192897939450034 H2B H 1.011517466742100 0.538544025943371 0.252108254720955 C3 C 1.065120154688843 0.513566325154261 0.123028850924192 H3A H 1.021476131550187 0.526026194827034 0.061167242607292 H3B H 1.154344582078439 0.588633657990161 0.139989024331056 C4 C 1.112127741852303 0.376032163829611 0.114913289675111 H4A H 1.171505753942748 0.371793638135815 0.174117049106801 H4B H 1.182056343513726 0.358760741113107 0.063571371080408 C5 C 0.991116538718408 0.267380990810508 0.099632802103234 H5A H 1.028170267154459 0.171473092614943 0.100676785108408 H5B H 0.942378000938570 0.259024110310943 0.035417838294814 C6 C 0.885774737027479 0.293839416676394 0.166139385029856 H6A H 0.932602887626255 0.286333693082727 0.228416965278829 H6B H 0.798283841180943 0.216250579265667 0.153105325860354 C7 C 0.739725173629745 0.447630527653864 0.248399331099450 H7A H 0.670618931897062 0.354852334785256 0.240698561545664 C8 C 0.512854014610602 0.509614044827846 0.213932733107232 H8A H 0.449598407712155 0.589536278093134 0.234268282308235 H8B H 0.474552933804420 0.425423155008691 0.242715500843225 C9 C 0.501151742605688 0.469775732075309 0.117228846552220 H9A H 0.395663837131308 0.424338140995537 0.097916419797682 H9B H 0.514418005092378 0.559448560616535 0.090347600520300 C10 C 0.603033679746580 0.376907869266710 0.078275333675580 H10A H 0.574090580946894 0.347323207882819 0.009907211573559 H10B H 0.592209166290923 0.285008581419573 0.102928964270873 C11 C 0.752773994213941 0.440284885091999 0.090325259046607 H11A H 0.753865166885707 0.544810934159721 0.086519390948558 H11B H 0.808057265250790 0.395942316256655 0.036372900876991 C12 C 0.809018621963630 0.476931298287339 0.339034170504330 H12A H 0.761533868646622 0.409751127111166 0.376887741023299 H12B H 0.919276976353588 0.468272712419573 0.341897492619838 C13 C 0.776917047455791 0.617671236075128 0.374775297053527 H13A H 0.851934159412749 0.689639741241415 0.354024290297338 C14 C 0.772434378004694 0.650033862356947 0.469753160158130 C15 C 0.893461120228915 0.699002016735921 0.520325709892537 H15A H 0.988945107567367 0.718028864847245 0.490593919506934 C16 C 0.892626525083784 0.724856121276892 0.608659987809561 H16A H 0.987551964171904 0.765660615345521 0.646627959920791 C17 C 0.770424128595350 0.702208316071113 0.647162199409952 H17A H 0.769482984264186 0.723192840725593 0.716126811571809 C18 C 0.649162540220565 0.654274287123321 0.597027412156293 H18A H 0.553290905791137 0.636858220640848 0.626704955132632 C19 C 0.650089316273197 0.628319524019809 0.508695147161548 H19A H 0.555803833087037 0.592348324227572 0.469119451712664 O' O 0.817722187015752 0.067068795750491 0.336170070584158 N' N 0.762494084282047 0.009213192873386 0.248368878456358 C1' C 0.523146083911464 -0.051445280149688 0.185899773403982 C2' C 0.476652661499726 0.087825152601023 0.204936242844967 H2'A H 0.440309402494091 0.107856939071712 0.269364993351728 H2'B H 0.566388525761343 0.160035678311623 0.204571218623943 C3' C 0.360292720745723 0.105609195030433 0.142862131481450 H3'A H 0.331755560776911 0.206498191307344 0.159167318968370 H3'B H 0.394994369544209 0.094327509454603 0.078121707998046 C4' C 0.236081434927210 0.004897310852349 0.144164856531051 H4'A H 0.195816531653606 0.023835161287446 0.207676991635782 H4'B H 0.153034516086754 0.015847440674530 0.098561168967170 C5' C 0.275537844643441 -0.135855000059738 0.124391744961324 H5'A H 0.300042450452667 -0.159524681919156 0.057445453788312 H5'B H 0.187060530765960 -0.206427185604298 0.130322016676065 C6' C 0.397214759900114 -0.154668546951039 0.182652536252592 H6'A H 0.428415070517082 -0.254020585943394 0.162480312430015 H6'B H 0.363623316060122 -0.149825560941563 0.247378951909189 C7' C 0.629092742263811 -0.069691908632914 0.256169027291127 H7'A H 0.643903910060765 -0.175130923256584 0.246358426194251 C8' C 0.865530658137903 -0.073788799961599 0.212964488231833 H8'A H 0.866599094840137 -0.161166477112814 0.242987963678987 H8'B H 0.966049420602043 -0.015137432316867 0.228192100231413 C9' C 0.840237622080321 -0.116326175200144 0.116623911722476 H9'A H 0.911571950053106 -0.188913677028401 0.095019755141397 H9'B H 0.867897358641838 -0.031012435148804 0.087136913562636 C10' C 0.692907100447739 -0.174014721958395 0.084644068997650 H10C H 0.661789535121448 -0.259016256587760 0.113660683921395 H10D H 0.692475127839952 -0.213269592289480 0.016125799603876 C11' C 0.588884842815769 -0.072167372500751 0.098917053682927 H11C H 0.506000974927962 -0.099719481970383 0.048346861688424 H11D H 0.640142653539215 0.023010777000065 0.090241380720875 C12' C 0.595465018228071 -0.025382319707254 0.349329939159048 H12C H 0.489009028776084 -0.004519208704871 0.356764010538977 H12D H 0.614203930083701 -0.102219421980424 0.385197032969071 C13' C 0.698267153132361 0.097467611402990 0.381215328446972 H13B H 0.658694903205469 0.183894571237597 0.361871166819489 C14' C 0.742082230483577 0.130499716147299 0.474530398663964 C15' C 0.813996204500329 0.044099376682923 0.512013390638395 H15B H 0.835798268652942 -0.048824572237424 0.473767367873366 C16' C 0.861344588999382 0.078050445693570 0.597296485728444 H16B H 0.920017544983653 0.011224092413157 0.624827543773081 C17' C 0.835700822089782 0.198243497430894 0.646404970374487 H17B H 0.873941448667781 0.225078289479076 0.712841120904288 C18' C 0.762404744695620 0.284171513187864 0.610011671029842 H18B H 0.742097884938898 0.378317819253063 0.647513080016285 C19' C 0.716687871391454 0.250414765866037 0.524240833215062 H19B H 0.662037997750506 0.318876219650499 0.495510629125453 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bi2295_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.191265720145944 _cell_length_b 10.972274517969598 _cell_length_c 11.219734269719337 _cell_angle_alpha 106.487017175240084 _cell_angle_beta 93.801699267305096 _cell_angle_gamma 91.056183259613974 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.452342795402044 0.676270978416986 0.578619805771924 Cl2 Cl -0.050249132306848 0.867256717038499 0.582643180857486 O1 O 0.531997542367746 0.994783617441421 0.170058234779069 O2 O 0.756035979120847 1.023117988823643 0.275957881092906 O3 O 0.047131864348427 0.324141319305057 0.168726258799697 O4 O 0.264974134315237 0.365018289050672 0.283913186201402 N1 N 0.608799364638112 0.742378023622102 0.116094096192398 N2 N 0.117562082009200 0.550468167205423 0.118085172783017 C1 C 0.642252387653748 0.621217352975316 0.090034414873156 H1 H 0.714511078786308 0.586644097215664 0.014877968672557 C2 C 0.590020165242022 0.537615249404156 0.154166760694349 H2 H 0.620481926222686 0.438744712931502 0.127747165781740 C3 C 0.501230022711886 0.582217422998215 0.249781095839795 H3 H 0.460242446108226 0.518616937210409 0.299653152018205 C4 C 0.463639221507201 0.711481690351562 0.282431989662408 C5 C 0.373631504659726 0.766764508308952 0.381245235507698 C6 C 0.342139566677109 0.893779158529099 0.406381217346237 H6 H 0.273407066315334 0.935385333684985 0.481751188150863 C7 C 0.397437585966154 0.969947941188253 0.336549706132263 H7 H 0.373470226383132 1.070121558067049 0.357275654453462 C8 C 0.484503800633095 0.918093212862654 0.241715992572449 C9 C 0.521083317771853 0.788165029046738 0.210783267936958 C10 C 0.313685761520290 0.690599292372503 0.458967278303416 H10A H 0.280345298675979 0.592972632407569 0.405975592623944 H10B H 0.222925833395155 0.738205415655973 0.508910285372985 C11 C 0.672511051876733 1.045369303261054 0.196636998758761 C12 C 0.701708892219258 1.132637752159270 0.119002681443965 H12A H 0.655298732838045 1.224501511037970 0.164021096257293 H12B H 0.647622518641525 1.096654999264808 0.025230095314172 H12C H 0.819279556292106 1.147585457344785 0.116801944653432 C13 C 0.141320894519148 0.657778983896679 0.089860556254052 H13 H 0.212860701980272 0.653197808709368 0.014926921636998 C14 C 0.080417169858095 0.774285757466900 0.149819774352167 H14 H 0.104278447427299 0.858812902078384 0.121120698841634 C15 C -0.006676465564179 0.779505682995603 0.246010770523714 H15 H -0.053188606092873 0.868850001349487 0.294324221185184 C16 C -0.035490687501575 0.667641596640538 0.280961523181381 C17 C -0.123395449691992 0.664025209322076 0.380257953402324 C18 C -0.149358763220143 0.549774327883702 0.405506982578166 H18 H -0.216426805355018 0.547842379017508 0.481381413828501 C19 C -0.090822848152019 0.436545300608186 0.335188540256722 H19 H -0.111250517166040 0.346747542810570 0.355330001535110 C20 C -0.004031318481768 0.438931226306802 0.240889446172715 C21 C 0.028339203825932 0.553498041876760 0.210879734953120 C22 C -0.186187624343204 0.781252634676891 0.459349780941331 H22A H -0.277925295851025 0.757237634032529 0.506802750772128 H22B H -0.219259562618540 0.848954146021255 0.408450376714512 C23 C 0.187989924891280 0.295959113071158 0.197471916195157 C24 C 0.229949069239334 0.174209272571427 0.109748631338124 H24A H 0.277787664590630 0.194697575545459 0.029295027841686 H24B H 0.134773564941806 0.109391039131534 0.074936359932130 H24C H 0.313176010202010 0.130327809922882 0.156367390323549 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bi2296_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.781582763605179 _cell_length_b 8.197157239365675 _cell_length_c 10.773766331384440 _cell_angle_alpha 88.155732868608723 _cell_angle_beta 83.076741154119787 _cell_angle_gamma 74.135828685496065 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 1.149918677250999 0.085733008512914 -0.415416287695733 O1 O 0.787787862292511 0.446742375440254 -0.059094086206421 O2 O 0.466190771601670 0.700073272508496 0.359835849190855 C1 C 1.290028151190211 -0.013905260441418 -0.305091347598295 C2 C 1.440526561732979 -0.144129377517926 -0.347718327060165 H2A H 1.466344379044147 -0.176410484408187 -0.446629781272967 C3 C 1.551663027603019 -0.233866939360409 -0.262308226836481 H3A H 1.668349993195515 -0.337530168298027 -0.294048511497295 C4 C 1.512498790804041 -0.193637021041812 -0.135061419873499 H4A H 1.598518859701805 -0.267792001658725 -0.069218915660133 C5 C 1.363353493502091 -0.062257596190544 -0.094593676906916 H5A H 1.335370314203627 -0.029404917814880 0.004178854347291 C6 C 1.247177661959979 0.033056140575437 -0.177749403858923 C7 C 1.094231177407162 0.173779615697662 -0.134597531216219 H7A H 1.029984731859868 0.258414718901431 -0.205904468340436 C8 C 1.027026478209166 0.210689487780063 -0.014021253865241 H8A H 1.083867706950459 0.129196005370510 0.060779937976763 C9 C 0.876095833673292 0.360786709962394 0.020935417837911 C10 C 0.831172406703986 0.408894658488238 0.155771969866869 C11 C 0.946408460798860 0.339129630401692 0.245688298552737 H11A H 1.074430615535633 0.246545480227383 0.219814351365664 C12 C 0.898911557884114 0.392121255070645 0.369886642799885 H12A H 0.988656527545322 0.339432631733434 0.439910064921916 C13 C 0.737512819775429 0.512092627467032 0.405506730892331 H13A H 0.697599918957494 0.551331389134370 0.502540715147021 C14 C 0.621829405730042 0.583109866563530 0.315731080656679 C15 C 0.668697694707879 0.532136548293316 0.191235992417327 H15A H 0.581009166195682 0.582381490611130 0.119786289169193 C16 C 0.348530420594018 0.783809759867472 0.270551079274046 H16A H 0.235217464037871 0.871319413442813 0.325169677234701 H16B H 0.300834657660110 0.693231047776941 0.220163963864726 H16C H 0.417290564906894 0.855692014974184 0.203322170435697 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bq2082_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.623592067465375 _cell_length_b 10.429873555078771 _cell_length_c 11.126495414930337 _cell_angle_alpha 87.946670922007044 _cell_angle_beta 84.132273487938079 _cell_angle_gamma 82.150434325042781 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.399030147674120 0.836353497285494 -0.024742075687892 N1 N 0.596702699588147 0.162066394455834 0.461249294454272 H1 H 0.632463159592471 0.075627239823539 0.509581197679224 N2 N 0.872078688193895 0.243532928548089 0.529133299695811 H2A H 0.917916423208652 0.156517793224804 0.574841190471638 H2B H 0.962798734658591 0.315229544602452 0.532912236877243 N3 N 0.844153910579570 0.571029172462099 0.419299836942274 N4 N 0.079448572904339 0.281454509297214 0.191202439902232 O1 O 0.331692835128937 0.069224111118351 0.404262413176406 O2 O 0.013369044272999 0.015194440895556 0.643873771705220 H2 H -0.100678715929947 -0.036411928399072 0.639976852429114 C1 C 0.714910661771584 0.259090895676331 0.463196406732453 C2 C 0.661068706276488 0.373016878788187 0.391890126061815 C3 C 0.502860432146508 0.378836324408826 0.315383847510679 C4 C 0.382885437773519 0.277548056251059 0.320193824119452 C5 C 0.429269611240375 0.165342542386406 0.396219051493509 C6 C 0.762733208145109 0.481326071246054 0.403612923487034 C7 C 0.217995226649307 0.279130832151826 0.248805357768910 C8 C 0.472396866802438 0.489699690967860 0.229951825406939 C9 C 0.279529569076206 0.561801344413457 0.221862107031374 H9 H 0.146966424809728 0.537856057287914 0.279892175911942 C10 C 0.256217703140919 0.667456648633288 0.142291142197695 H10 H 0.106948626052190 0.723997601067423 0.136502894509431 C11 C 0.426925793751431 0.700810396500470 0.070314445501461 C12 C 0.619519443645464 0.628212755872354 0.074133133940549 H12 H 0.749437257223237 0.653523303412715 0.014457677235667 C13 C 0.641431440027916 0.523002762824465 0.154248714414255 H13 H 0.790037895785182 0.463834079447351 0.156448642057103 C14 C 0.061314516981502 0.017452835141612 0.767461750972276 H14A H 0.111175182020233 -0.081948327750571 0.798650394475157 H14B H -0.077640246160198 0.053829987401460 0.825989063432559 C15 C 0.227644907894816 0.102557700783861 0.774046793110435 H15A H 0.260482323499789 0.109210167538868 0.868147420585800 H15B H 0.182242326316391 0.201077307318281 0.739403596285122 H15C H 0.370311243824534 0.063179150904482 0.721430242859842 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bq2085_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.892582743181329 _cell_length_b 10.535757903689532 _cell_length_c 14.249329984061012 _cell_angle_alpha 112.342203981053274 _cell_angle_beta 92.331674072197416 _cell_angle_gamma 103.746272698418068 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213154211054008 0.434631345153296 0.687174297805105 H1 H 0.189626165524530 0.492153577392587 0.765162350584195 C2 C 0.224337706851845 0.493806762443514 0.614304978614693 H2 H 0.208858457243745 0.601135919258959 0.635533263991794 C3 C 0.253809644188093 0.413137766691868 0.516692054068310 H3 H 0.262694936347506 0.453935331759853 0.456820611992266 C4 C 0.267327533455536 0.272399026448971 0.490656720519734 C5 C 0.251221345307118 0.216922416150229 0.567460367547399 C6 C 0.250690979282431 0.071529385611278 0.543258416495298 C7 C 0.264925882484996 -0.013635571404286 0.440379228764752 C8 C 0.283283420420322 0.044786885014935 0.364913644539149 H8 H 0.292588384575226 -0.025041214823953 0.287011301135306 C9 C 0.287008405603305 0.183957366009013 0.389131625704532 H9 H 0.300299241675484 0.229439877418711 0.331934646259305 C10 C 0.260562073394339 -0.157805624087071 0.416856024983192 H10 H 0.272456094667164 -0.227404208334167 0.339175072968450 C11 C 0.239652499193379 -0.208899393475691 0.492074667940428 H11 H 0.234688211752240 -0.318948315118873 0.476027523265044 C12 C 0.224090092809245 -0.114375436355171 0.592024653136164 C13 C 0.181535400634036 -0.085991120960886 0.766542919200515 H13A H 0.088223381325524 -0.162133241587697 0.792880060382669 H13B H 0.106959601237586 -0.004827686372153 0.767483380003636 C14 C 0.387655378987391 -0.018591420903316 0.830287783624558 C15 C 0.501245036096287 -0.102342306158864 0.848939815942561 H15 H 0.441233096385106 -0.217626948100006 0.819595740658480 C16 C 0.693074155323980 -0.036286325973992 0.905973720553950 H16 H 0.782088679410481 -0.101155750780112 0.920733614828712 C17 C 0.765632616192594 0.111878594248662 0.943548390856776 H17 H 0.913431780482917 0.169282479696670 0.989344896201050 C18 C 0.641728893155767 0.187994977968771 0.923097830477880 H18 H 0.691136289057937 0.303761940188062 0.950931708271480 C19 C 0.211519248120485 0.386997459974997 0.917286583074272 H19A H 0.218543261782679 0.369531114658806 0.988260785441421 H19B H 0.076431896091228 0.421533253630427 0.908421592259069 H19C H 0.347098949466828 0.470690920287631 0.922209012486531 Cl1 Cl 0.245079318542279 0.455084349880610 0.207422433596953 N1 N 0.227745639096203 0.302327411011071 0.663380487168671 H4 H 0.216903421438792 0.266531528544168 0.725909719897310 N2 N 0.231661945438173 0.020903399149346 0.617971885702298 N3 N 0.457237172468309 0.124476369940532 0.867546890063412 O1 O 0.196481884995444 -0.174522260552664 0.661124380769663 O2 O 0.284941205074018 0.494188887074240 0.318717655618474 O3 O 0.255979400179014 0.584342249574159 0.188594818800262 O4 O 0.396071516240487 0.385697029162822 0.156504852559004 O5 O 0.041384755139772 0.355185629976060 0.166094249383602 O6 O 0.196276223511824 0.256350350262588 0.830009040266847 H5 H 0.303805740928108 0.211295079203387 0.844444001191939 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bq2087_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 19.687397109171147 _cell_length_b 5.781163522177026 _cell_length_c 14.738055087418505 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 120.119755986915521 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.497387826609511 1.035606903259552 0.644949835563628 C1 C 0.517006458245399 0.828688821047391 0.647486850110002 C2 C 0.597623686420703 0.747574731665037 0.718755051525223 H2 H 0.609790566686437 0.566180640149575 0.712298543048274 C3 C 0.653961531617103 0.888472437638647 0.790212794408227 H3 H 0.636692865740400 1.066666194971530 0.793520586161146 C4 C 0.734703806624276 0.827038412799500 0.864770882451785 C5 C 0.781444184546112 0.982282925821184 0.946207343481927 H5 H 0.756508445713264 1.147542404759710 0.950180910708655 C6 C 0.857739302237922 0.925527454375245 1.022559626003379 H6 H 0.891760789617714 1.047059757817801 1.086087068931733 C7 C 0.890950431195706 0.712549999231577 1.019884809961368 C8 C 0.845179980768859 0.561285040187024 0.936697973783644 H8 H 0.869992334885959 0.396104659037733 0.932263869755440 C9 C 0.768720557510545 0.615826841631872 0.860824004980439 H9 H 0.735290890708090 0.493769722703122 0.797522216885290 C10 C 0.972549017894268 0.647672728765709 1.103509074471445 H10A H 0.979385000475967 0.658100796359714 1.182191831001377 H10B H 1.016654160518092 0.763020370121729 1.102907194161856 H10C H 0.986755988558827 0.470584329797763 1.092119376704294 C11 C 0.461329626541584 0.648338974195975 0.581270035770179 H11 H 0.483905061986107 0.472830001582672 0.588484924544012 C12 C 0.384348257635357 0.697394873538905 0.517350084772744 H12 H 0.366436271155595 0.875410614422153 0.518915962255596 C13 C 0.322263127222068 0.540458360125295 0.448336453546222 C14 C 0.336328865747881 0.321531362510069 0.418972220334401 H14 H 0.396282258170137 0.261030010634232 0.448997067285985 C15 C 0.273921127414232 0.181751254885561 0.350960310192079 H15 H 0.285900105880750 0.014626022715811 0.327950591941739 C16 C 0.195578608131065 0.250979541650336 0.310765593416713 C17 C 0.181542772019712 0.468207668571980 0.340433749913374 H17 H 0.121412381190280 0.525812349456709 0.311595382184252 C18 C 0.243585126375673 0.610456026407112 0.407182984720733 H18 H 0.231761696336273 0.778298371072326 0.429922898453320 C19 C 0.128911702663449 0.095032240020746 0.239594056643073 H19A H 0.148171091347437 -0.041016752170080 0.205767846774838 H19B H 0.081100334454580 0.192835512666009 0.175543781473198 H19C H 0.103629655710970 0.011068395572781 0.282950051775721 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bq2089_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 25.421510679696727 _cell_length_b 10.614194823308319 _cell_length_c 9.412116574856412 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 99.071863550011045 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.223460419635562 0.684155967894077 0.119056824474061 F2 F 0.203073933930890 0.687570755281431 0.336527198992217 F3 F 0.285268839924733 0.719516793806857 0.303849920348412 F4 F 0.303385221890205 0.344199175953268 0.179924613306258 F5 F 0.250887782628127 0.458367386811809 0.024960221258185 F6 F 0.324475770618963 0.540388745806333 0.139385059974268 O1 O 0.366052399858755 0.450824957535715 0.849386785830514 O2 O 0.065336079417904 0.197578000486010 0.210748793914963 N1 N 0.515910621764937 0.779781089676980 1.142356823086280 O11 O 0.521766297593352 0.886825579066503 1.092073723775702 O12 O 0.543073339425250 0.740036596940682 1.255753584948109 N2 N 0.063330831605300 -0.294949159322605 0.006872542778222 O21 O 0.099279623102656 -0.328471015867293 -0.061250757967057 O22 O 0.027893154782801 -0.367774657490105 0.035819977636092 C1 C 0.252528582270380 0.505244449037274 0.277564291222274 C2 C 0.240959125355055 0.649761682749523 0.258073683791844 C3 C 0.283325655708426 0.462255261715981 0.155422050651758 C11 C 0.285718870928454 0.489423660341388 0.428267000865007 C12 C 0.258793319172151 0.498367757679532 0.546873150348848 H12 H 0.215965359486418 0.513105252260530 0.530599170108680 C13 C 0.285876817694595 0.488900656529649 0.686644927623676 H13 H 0.264984583047049 0.496065215299620 0.778511788299934 C14 C 0.340699578362505 0.470117647895103 0.708489763198840 C15 C 0.368636333539112 0.461136213324856 0.593060186496744 H15 H 0.411327148178900 0.443644123771046 0.611121198178133 C16 C 0.341024556340361 0.471592879463301 0.453286402899793 H16 H 0.363942057364977 0.463795964397118 0.365575442489021 C21 C 0.401961148870527 0.536354892443022 0.914953025919235 C22 C 0.409300508084098 0.656704451511277 0.859314797474875 H22 H 0.386044815810558 0.686785495219860 0.758051295793717 C23 C 0.446172454740070 0.737635673737883 0.936111585516358 H23 H 0.452637594451038 0.831709144604242 0.896900005946958 C24 C 0.475666734854776 0.697411446075877 1.066083888521482 C25 C 0.467659013409213 0.578359103519982 1.123077124549490 H25 H 0.490579831959261 0.549052855624735 1.224955619577724 C26 C 0.430594713182558 0.498049432102273 1.047738197252729 H26 H 0.423733863998539 0.405183925338892 1.090213839848211 C31 C 0.201165499386517 0.425815188466809 0.260552702948148 C32 C 0.153706546416495 0.464575943251744 0.175669155257670 H32 H 0.151048340801163 0.554372100055930 0.119777879591324 C33 C 0.108668922544741 0.387558296013842 0.156979109929836 H33 H 0.071941651150618 0.418318944009406 0.090490240364741 C34 C 0.111548052427062 0.270263802301313 0.223265279806144 C35 C 0.158452415042889 0.228567607348182 0.307432613376319 H35 H 0.159845327787509 0.136746893731694 0.359368197782360 C36 C 0.203020459548549 0.306409639933214 0.325230661333578 H36 H 0.239468658424004 0.273797287948149 0.391199528398100 C41 C 0.066372044917162 0.077219472191692 0.158229312022827 C42 C 0.027880122810252 -0.005907112402241 0.194612878871271 H42 H 0.000893090071709 0.025975306440263 0.265998102764154 C43 C 0.026191337076915 -0.128163171942245 0.142994809018463 H43 H -0.002508275545528 -0.195684032021040 0.171600604194628 C44 C 0.063193256741609 -0.165709987381979 0.056116514968565 C45 C 0.101042468287642 -0.082503454911241 0.017337037873069 H45 H 0.128310765784217 -0.114851722491300 -0.052798357317418 C46 C 0.102572652912050 0.040048924751570 0.068164972541185 H46 H 0.131141909409945 0.107126116210794 0.037664357850692 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bq2090_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.249606914927013 _cell_length_b 7.962161780359492 _cell_length_c 9.042858888109436 _cell_angle_alpha 113.647887636990845 _cell_angle_beta 107.399145371301429 _cell_angle_gamma 90.626662577460579 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.812613054825026 0.107582588521417 0.429859808109407 O1 O -0.269389278364068 0.544661645883869 0.164078637800989 O2 O -0.403150794431436 0.334165468280653 -0.110514749556213 C1 C -0.262750490244023 0.398916486264425 0.027706363815584 C2 C -0.081333680854477 0.314814315225343 0.045104195549632 C3 C -0.066224675640342 0.170350645761479 -0.117770867749027 C4 C 0.049377414317245 0.366780418839863 0.204978825107160 C5 C 0.235527538534486 0.303009978724454 0.254894162442173 C6 C 0.351326141833870 0.240905235573875 0.148512574401424 C7 C 0.528000967672599 0.181615151001216 0.202894178911326 C8 C 0.590595194213599 0.181520448902706 0.364352021102592 C9 C 0.480650936402895 0.242992150038352 0.473845768400550 C10 C 0.305961411940643 0.305525482046998 0.419106944990339 H1 H -0.404730748663164 0.588422365383876 0.137912284547080 H3A H -0.211853562789167 0.098303480065900 -0.206040074557110 H3B H 0.024101841172260 0.068305842879893 -0.094915343216419 H3C H -0.002185951327089 0.231969191787100 -0.183710394838727 H4 H 0.008269837974297 0.464388768596405 0.310981482909689 H6 H 0.306305284311381 0.243136555932684 0.023541539344553 H7 H 0.618083188081113 0.136337339877319 0.121257705580062 H9 H 0.532444684319579 0.244327456380579 0.600343882616782 H10 H 0.220872407341867 0.355391550784015 0.505042773416483 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bq2093_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 12.645626061608271 _cell_length_b 3.875772771303530 _cell_length_c 13.307581333839750 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818526863521882 0.347635134740653 0.212209910738399 C2 C 0.928868106951763 0.388785105774915 0.214974139455580 H2 H 0.969745991943148 0.508285070655552 0.152000964933747 C3 C 0.932132816137819 0.126165747557995 0.379421816721092 C4 C 0.821742423392962 0.086704037554408 0.376778632502062 H4 H 0.780807602119228 -0.031310938278501 0.439925372387121 C5 C 0.765115332094855 0.197477506396059 0.293641717695769 H5 H 0.679605279330116 0.168613077953477 0.290396382027844 C6 C 0.985455112037117 0.279311329579010 0.298350871081167 H6 H 1.070868061638243 0.311121031967467 0.301847862541289 C7 C 0.760214970893061 0.467082204941354 0.122782793452935 H7 H 0.809921287755754 0.579056546596145 0.062318399281448 C8 C 0.989840486007156 -0.000041607953960 0.468405825904046 H8 H 0.939664080711293 -0.118946945615929 0.527437567959271 O1 O 0.663455832284805 0.448726681127625 0.113709550778541 O2 O 1.086508544899259 0.017746364913429 0.478598192539689 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2723_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 9.802136750493032 _cell_length_b 14.216362920786988 _cell_length_c 9.602649820744924 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.459396493888377 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1a N 0.027269408242087 0.073340801981217 0.539503167989998 C2a C 0.054860637195130 -0.019416103539356 0.514906065499816 O21a O 0.126670369272601 -0.072141537296782 0.592061214340793 C3a C -0.020571608327652 -0.043416099997847 0.369087120869569 O31a O -0.020149520717945 -0.121197822790594 0.314694455910864 C4a C -0.084397713227511 0.044669945576099 0.320154689011440 C5a C -0.161889898258962 0.066595476205953 0.195321355886634 H5a H -0.181403950213845 0.014029441719475 0.113661809377570 C6a C -0.211341599435952 0.158068829092754 0.179364253748523 Br6a Br -0.315186307337343 0.192778677807746 0.009086294594020 C7a C -0.183641602841267 0.225665414372241 0.283959074324806 H7a H -0.222290196804682 0.296912913722367 0.268954398206023 C8a C -0.103963877589495 0.203926624988848 0.408620909655718 H8a H -0.081869047030056 0.259062195881641 0.485908454925625 C9a C -0.054835142783617 0.112719554730697 0.425643977330046 C10a C 0.081712176817873 0.119613858077452 0.667696523673280 H10a H 0.138376805037858 0.063573897810149 0.727745114424607 C11a C -0.029672449548193 0.156325547202124 0.754978124353016 H11a H -0.089194120594400 0.213206729538074 0.702440269742892 H11b H 0.017782898006833 0.182906307505860 0.854813529623361 H11c H -0.099813572865453 0.098986833735921 0.774991585066338 C12a C 0.191600857725788 0.190970444839022 0.636004419246773 O12a O 0.229804572296344 0.203826774230698 0.519837673830908 O13a O 0.244586435724304 0.233358148461994 0.753317844363088 C14a C 0.349500774347848 0.304859563446144 0.735317900232343 H14a H 0.438256303685586 0.269530079458125 0.697325332800759 H14b H 0.307327338275117 0.354384016408306 0.654921979377214 C15A C 0.383955230387433 0.351375110516013 0.875373330177003 H15A H 0.292845718229077 0.382778665630321 0.913842649794284 H15B H 0.459332210457084 0.407242532984978 0.864786945815078 H15C H 0.427802034666997 0.301339750711705 0.954245487312414 N1b N 0.500899095145821 0.521833168216215 0.457227163552862 C2b C 0.455121073244654 0.613277429494966 0.462371727930310 O21b O 0.383926832328378 0.656182240198799 0.371649206556248 C3b C 0.511870245572131 0.652037759229942 0.609063641054536 O31b O 0.490660543205686 0.731578177092494 0.650001623892559 C4b C 0.587160291431331 0.573405187835634 0.677638912827809 C5b C 0.661815340882679 0.566597188521047 0.807982999455977 H5b H 0.668177965099576 0.625986025510428 0.879657170362186 C6b C 0.726941051044889 0.481377538052269 0.841560587369381 Br6b Br 0.836811317141856 0.468088934690746 1.015082860594168 C7b C 0.714692484845728 0.404574881924875 0.750246356482678 H7b H 0.765273074071252 0.338643724581681 0.780479431169167 C8b C 0.638951684051823 0.411250894242676 0.619544423177980 H8b H 0.631618523565084 0.350202697129409 0.550863617548784 C9b C 0.577084870688047 0.496914863402251 0.583705196393216 C10b C 0.463517174996930 0.456324933091604 0.343368785593847 H10b H 0.515074594891457 0.389417943841784 0.371523053629225 C11b C 0.510958406282004 0.488790144906281 0.204198253591270 H11d H 0.458358160486579 0.553013214368281 0.166430008137791 H11e H 0.490820437845642 0.433361834258219 0.126071154256943 H11f H 0.621646048220501 0.501411456393763 0.217387411319556 C12b C 0.310866049041021 0.432132792228736 0.340574897408762 O12b O 0.240800888043233 0.449405688406536 0.436203617309019 O13b O 0.267728688760835 0.384797024720984 0.223978037153904 C14b C 0.132613099361625 0.340315308292005 0.223369397599350 H14c H 0.136727108555388 0.293055514698466 0.313894238235653 H14d H 0.056473807185629 0.395126389488286 0.237775848909400 C15b C 0.103807214207879 0.288788780993174 0.086461234958612 H15d H 0.094001431477794 0.336604938537178 -0.003410768011450 H15e H 0.006757434771231 0.250650699322329 0.087458042385604 H15f H 0.184530785386006 0.237606053317600 0.071127465237377 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2729_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 11.871372166380894 _cell_length_b 8.771326690435073 _cell_length_c 13.155438599422126 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.126690634767664 0.724607652361040 0.712218599678036 O1 O 0.140395951839543 0.857538015585987 0.647353348348928 O2 O 0.217146643222478 0.613390555240634 0.718443746223801 O3 O -0.197790447136686 0.909261328299265 0.772512186132917 H3 H -0.247231784317220 0.878446330066938 0.712504619263952 O4 O -0.269172836054414 0.777665607085767 0.614844265752760 O5 O -0.152272034573648 0.614594194947594 0.531783149017327 O6 O -0.030039958101516 0.479931546652675 0.857109233988907 N1 N 0.010723251617793 0.634396733636937 0.676059941539432 C1 C 0.089500506898862 0.792569924867468 0.833425469620573 C2 C 0.168993769608767 0.804700505389255 0.910620117854203 H2 H 0.254557457509482 0.764053916093142 0.898767085519409 C3 C 0.137425097847127 0.871589975735040 1.002529188149006 H3A H 0.199610038310344 0.882735183212931 1.062802891476782 C4 C 0.027446444364471 0.924525678521275 1.016037437991143 H4 H 0.002209322818802 0.978052303113412 1.086991599118229 C5 C -0.051982855908470 0.910112495124611 0.938946401538344 H5 H -0.137812665470865 0.949214334458400 0.950815922249058 C6 C -0.022341400095934 0.842990295238577 0.845974767873104 C7 C -0.105224413156769 0.822098458861895 0.765479907177329 C8 C -0.090254401471504 0.720184957737692 0.686076170008266 C9 C -0.177521185296285 0.707110632039439 0.609086752569133 C10 C -0.236443309435814 0.601215208131827 0.452191010832342 H10A H -0.315807854893426 0.557373339454138 0.482603000632162 H10B H -0.200752154213207 0.521737473519059 0.397302992694871 H10C H -0.250305562899506 0.712803117981199 0.417244102543820 C11 C 0.007726043399151 0.467598770991005 0.677985596151163 H11A H 0.087774981718857 0.422394403375799 0.649215459217658 H11B H -0.057132538066458 0.429394788873798 0.624127745715980 C12 C -0.015368641313262 0.399254358484669 0.782232501628539 C13 C -0.017956920487708 0.228362844802021 0.786874307710573 H13A H -0.009790320873581 0.190692170275112 0.865719053098331 H13B H 0.048540286129199 0.177786831225752 0.739825976393741 H13C H -0.098853345293326 0.187559910340741 0.756595452290186 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2731_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 9.682627341216971 _cell_length_b 28.031306296470440 _cell_length_c 8.579474624014367 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.140362477446971 0.172632559517548 0.603927859028081 N1 N -0.003596010052981 0.185550282901070 0.808464280790260 H1A H -0.034447713462183 0.177012704765539 0.919571570782337 C1 C 0.116979253526832 0.297509458730676 0.891433773090136 H1 H 0.185262903371882 0.320450644790140 0.955918758906594 C2 C 0.041511917588783 0.269690465897203 0.825014915998064 C3 C -0.045524535381204 0.232956258958701 0.754416018979003 H3A H -0.154497639544325 0.238576630829089 0.785244182521562 H3B H -0.037989926068680 0.234500315785997 0.627027853074558 C4 C 0.099066651456390 0.161237674595527 0.737373280166243 C5 C 0.169211485651207 0.121491293791200 0.830325185014568 C6 C 0.270978517713160 0.146961101459843 0.943256804822594 H6A H 0.342738257306559 0.169210839250242 0.875928489296705 H6B H 0.213702795316292 0.170770364126137 1.022002230268966 C7 C 0.351728455879622 0.110000843905629 1.038605373356134 H7 H 0.422764726228751 0.129128715814952 1.116742724727379 C8 C 0.249768676449163 0.080089218144102 1.134660288595707 H8A H 0.306167398247934 0.054007740648945 1.206156640198625 H8B H 0.192381974069245 0.103284753254256 1.215354869959244 C9 C 0.149723091092956 0.054072052866313 1.024179495663568 H9 H 0.075988777647855 0.032684109073100 1.092628248474934 C10 C 0.068404341885220 0.090541562314892 0.926477734016378 H10A H -0.002886399046320 0.071781695642276 0.847589326975421 H10B H 0.004752763405157 0.112623257991485 1.003625988907434 C11 C 0.253041450004937 0.088618112258769 0.721608395271826 H11A H 0.183117550475478 0.070686028377666 0.639204739455176 H11B H 0.324790741976219 0.110088101576321 0.651703669338640 C12 C 0.333018968303860 0.051527360891950 0.818129365646198 H12 H 0.391515546506745 0.028249902042856 0.738523558327433 C13 C 0.231482737012165 0.021315198317353 0.914328338827312 H13A H 0.287889522337169 -0.005875800066165 0.981413917728675 H13B H 0.159981048065986 0.002161899305058 0.836654959496365 C14 C 0.433549655626070 0.077260198981253 0.928536208054896 H14A H 0.492714381154314 0.050950863184669 0.996546628911399 H14B H 0.508591001826249 0.098296622972324 0.861224325327593 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2733_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.822865521832379 _cell_length_b 10.760063678511933 _cell_length_c 19.202920755935747 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337176990581419 0.636926702495039 0.898165900785160 N1 N 0.117674453383242 0.671779680210430 0.945008186266144 O1 O 0.037063687202741 0.781346168793248 0.945946764124484 O2 O 0.012269695582724 0.588940923090038 0.983017266720759 C2 C 0.471223463874659 0.732691171502257 0.863144424267349 H2 H 0.414530083426930 0.828087999249601 0.874290142489869 C3 C 0.677192341797115 0.704727118079555 0.815461132123248 N2 N 0.822577963653304 0.804291574646353 0.781225189579815 O3 O 0.755109601325638 0.914094802403780 0.794183887415970 O4 O 1.012134643177735 0.775822696071258 0.739660546243727 C4 C 0.750824179521657 0.580562070997038 0.801224522090658 H4A H 0.912255175230228 0.559607007916051 0.763489708320777 C5 C 0.620056642394610 0.485727725515932 0.835793644020068 H5 H 0.680571376250506 0.390807312892029 0.824382120770294 C6 C 0.411936919134823 0.509465987726715 0.886423361308780 N3 N 0.292498735416917 0.415857819529203 0.921905184138281 H3 H 0.131663322535389 0.436299787825119 0.954840582408632 N4 N 0.336613298997651 0.292646575608315 0.906125726587678 H4 H 0.540469568691441 0.262003885300309 0.910191843205628 C7 C 0.118990770016996 0.213768051178665 0.914610895132833 O5 O -0.114990252956402 0.254494080030842 0.930751134315075 C8 C 0.181041520247411 0.079065948981630 0.903942044341035 H8A H 0.146555864133597 0.028238597431735 0.952662435848705 H8B H 0.394040601586080 0.062685017542568 0.886385509261929 H8C H 0.035520698679212 0.041311752965605 0.865493543220973 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2734_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C c c 2' _symmetry_Int_Tables_number 37 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,z+1/2 4 -x,y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z 7 x+1/2,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.624766578855297 _cell_length_b 17.902791128941939 _cell_length_c 8.164386246815710 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.091130967210877 0.370415294026149 0.235472751355459 N2 N 0.084955398732807 0.416785357638633 -0.009841602993777 N3 N 0.084827591933218 0.340669257963159 -0.029324469496353 O1 O 0.096368599681338 0.502362185786296 0.207539722612398 C1 C 0.088043685784278 0.233515939050619 0.157496525036012 C2 C 0.030400472087031 0.202971954016049 0.263273643834495 H2 H -0.013962888628102 0.239204903801558 0.321132607122263 C3 C 0.029289909120754 0.126014194325638 0.289479923028727 H3 H -0.015401069993929 0.102305805090797 0.372019464527346 C4 C 0.084820761558643 0.079756507566035 0.211527240098999 H4 H 0.082987662305988 0.019583322866390 0.232227902160354 C5 C 0.143599016639760 0.109448910383547 0.106770797228745 C6 C 0.144260430183119 0.186644611276758 0.081138387614964 H6 H 0.189420300098066 0.211307943528198 0.000973434342847 C7 C 0.088654622260621 0.313769982197738 0.120512881177235 C8 C 0.090647600996576 0.437843082845560 0.150272310791632 C9 C 0.113308591289942 0.364304349107512 0.408247030318959 H9A H 0.084130230427088 0.314479774922551 0.458577449458133 H9B H 0.088459424766312 0.412730980423751 0.472856296161350 C10 C 0.204588673616173 0.360802972469709 0.428316998492022 H10A H 0.227948341362133 0.312655379476277 0.359062987534686 H10B H 0.231113214711676 0.410754261004818 0.371405909071923 C11 C 0.231691280665655 0.355734577299948 0.606707292527233 H11A H 0.203456711217233 0.307033794535691 0.665426635652320 H11B H 0.208963612893498 0.404709439354003 0.673449174460421 C12 C 0.204646092306378 0.059896656212241 0.025237048597475 H13A H 0.235762481982833 0.024323484494966 0.114594642609993 H13B H 0.250120784465845 0.092595443474836 -0.039967507821206 H13C H 0.176112546424940 0.022294660545441 -0.063919647372496 H22 H 0.085952157926800 0.451720903562719 -0.111684493927349 C13 C 0.323096333235039 0.350704276820645 0.620896962663203 H13D H 0.346984918554147 0.303415103726417 0.550473011474279 H13E H 0.342699936693522 0.343592352828773 0.748064687609415 H13F H 0.352352395789603 0.401039079425357 0.572584004048288 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2736_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.931392585943314 _cell_length_b 15.386240222701398 _cell_length_c 6.992596115019645 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.671211988172274 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I 0.352764434931332 0.681093825491714 0.126852978815395 C1 C 0.305734819599626 0.595342683347852 0.345443402013598 C2 C 0.377522241198151 0.584211001863048 0.504615734801070 C3 C 0.344847230222123 0.528195449453987 0.651161101747596 H3A H 0.398174061954266 0.520107323553680 0.776945112655714 C4 C 0.243095223354508 0.482669529036374 0.639654962108490 C5 C 0.173430093588698 0.494293244729965 0.478819238475839 H5A H 0.095670581087021 0.457598810749259 0.465768387751301 C6 C 0.204833544874939 0.550364030276184 0.332185604689141 H6A H 0.151950686242823 0.558624035894957 0.205604257414694 C7 C 0.211722937367803 0.422042873226553 0.794227835393259 C8 C 0.291707309190290 0.365579036377465 0.876155102187324 H8A H 0.377601335343026 0.365843861159135 0.824936897200658 C9 C 0.259513448202704 0.307369925003916 1.017463120451790 H9A H 0.320540658154753 0.262308852174134 1.078420550970672 C10 C 0.149584977558433 0.304603030136907 1.083822604297058 H10A H 0.127484552689678 0.258840247463695 1.195586606697578 C11 C 0.070500848817885 0.361823085539645 1.004675905721113 C12 C 0.101527014125835 0.419431499255116 0.859411777055793 H12A H 0.039429826862859 0.464774654023913 0.803381421463795 C13 C 0.548458122895942 0.621473414646302 0.668878889991479 H13A H 0.623398175882246 0.658697733377410 0.634548092997895 H13B H 0.572160273449757 0.553649281920840 0.695932604888511 H13C H 0.508209132939809 0.649078580301137 0.795488131016888 C14 C -0.073663375484126 0.312026540838193 1.214576418627798 H14A H -0.161155466998530 0.328726898465286 1.240477964001131 H14B H -0.023036162574414 0.324319630261406 1.344212448965460 H14C H -0.067557070063511 0.242850123071972 1.176487834626867 O1 O 0.476045215183951 0.628942267384734 0.504242354596327 O2 O -0.038945243249850 0.366786903137347 1.060379075301229 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2737_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.239285570373694 _cell_length_b 10.583293486641196 _cell_length_c 11.476588552858882 _cell_angle_alpha 94.911042040281387 _cell_angle_beta 112.959144194370225 _cell_angle_gamma 109.994963989724098 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.054868958461670 0.504700681047399 0.369091091075187 H1 H 0.997530005714964 0.558737870605834 0.386754360426088 O2 O 1.245467055327589 0.261498166377430 0.474437619792597 H2 H 1.347671307021230 0.253534487846435 0.539994868856952 O3 O 1.102075450007162 0.344872646112730 0.611406778530604 H3 H 1.137189374732873 0.325758501337433 0.545650854805998 N1 N 1.516193010256585 0.271596469706651 0.587675081482164 C1 C 0.954252735244534 0.369686949282807 0.306264778413667 C2 C 0.799710632794870 0.322611443365348 0.291197775534403 H2A H 0.767669714454618 0.397118471284039 0.331742727357292 C3 C 0.695140375629088 0.187859989554417 0.228174387576492 H3A H 0.576528790585498 0.153651856026203 0.216372758583423 C4 C 0.739345054543274 0.091550922273152 0.176959718126157 C5 C 0.633805080965342 -0.048394678850089 0.111291097944627 H5 H 0.515780588222621 -0.082247576901663 0.100804420467011 C6 C 0.677941531341337 -0.139386163802280 0.059309092428727 H6 H 0.595880740014468 -0.246339552899076 0.008083137435864 C7 C 0.830751578167888 -0.093368996996345 0.072083813518591 H7 H 0.864982774025129 -0.165553192437651 0.030565712098728 C8 C 0.936922839728246 0.041477687733357 0.137274365469781 H8 H 1.054526562705049 0.075386403447474 0.146929300208353 C9 C 0.895494617861040 0.138326367120521 0.191841994841543 C10 C 1.003539067132968 0.279197916301821 0.257898281560593 C11 C 1.165416220683494 0.326742754530845 0.273124455456488 C12 C 1.279638278074349 0.313331665394780 0.380959883102482 C13 C 1.435342973424249 0.353053438694005 0.395198739961445 C14 C 1.473969395633346 0.414288880043078 0.304639998794414 H14 H 1.593479628613903 0.451025452006761 0.318441576702775 C15 C 1.362345794480883 0.431252786241551 0.194827490423574 C16 C 1.401817545474883 0.495009177894663 0.102414986049010 H16 H 1.523559052945441 0.538835798507329 0.121973647978545 C17 C 1.289027251365619 0.501856946122923 -0.009156436069792 H17 H 1.319101831389484 0.551421373717924 -0.079830370651744 C18 C 1.131899261551775 0.443538687513009 -0.032594357357419 H18 H 1.042609853381899 0.445571735806446 -0.122678421026942 C19 C 1.090857965094185 0.386334385444942 0.058091419083432 H19 H 0.969816954494942 0.343559195267206 0.039900344893114 C20 C 1.204358315122299 0.381116027582794 0.175951758801899 C21 C 1.551537034598930 0.331344856310074 0.504218654859347 H21 H 1.670659451776698 0.368649631648744 0.514319833886719 C22 C 1.634234478732565 0.249144871353470 0.694807689767858 H22A H 1.636725022813349 0.293457025570792 0.786366420443148 H22B H 1.749892727937534 0.304875766773286 0.699872299737154 C23 C 1.597269761596199 0.094152245478029 0.681746881376474 H23A H 1.597078847220016 0.050835409862640 0.591226976744262 H23B H 1.478710174284547 0.040347141230395 0.670883712870040 C24 C 1.714033901454859 0.068075349829539 0.797873331340343 H24A H 1.832512324619243 0.119154479893048 0.808286562802818 H24B H 1.686426559349042 -0.043350044366758 0.786070266780544 H24C H 1.715795830892939 0.107103625218016 0.890536600942380 C25 C 1.051853187117238 0.217024175970235 0.650172509118463 H25A H 1.039649884800382 0.245722117680453 0.738271530240685 H25B H 1.145162619727299 0.179902196667611 0.679139238709415 C26 C 0.900837802393350 0.106360225910395 0.543452929938385 H26A H 0.806767975463965 0.142103079818599 0.517401222995817 H26B H 0.867292397987596 0.011044328475774 0.576174376474945 H26C H 0.913308122395320 0.080541283075628 0.454794367094991 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2738_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 16.218082293347830 _cell_length_b 18.146834660933440 _cell_length_c 23.212618878866394 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.225959477966841 0.350676612386519 0.729631790840236 O2 O 0.329984610257565 0.457826693273864 0.766231907895632 O3 O 0.495114453752283 0.433727473263409 0.771735840103094 O4 O 0.589275110499131 0.391615777635359 0.668302423518139 O5 O 0.757567475601431 0.378772117659294 0.675571663716552 O6 O 0.827925593310746 0.280432616120341 0.748428575872266 O7 O 0.608456397025773 0.099186581094667 0.755093173375556 H7 H 0.611003405240333 0.045489220744549 0.749751287358553 O8 O 0.669192760140544 0.715919713195026 0.921331494495724 O9 O 0.736835358976714 0.600548149216200 0.864834698868567 O10 O 0.904011679232541 0.575447781538955 0.869177124059483 O11 O 0.999254591121172 0.554303933090089 0.972706659429158 O12 O 1.167049963228124 0.520193980624323 0.949016845743885 O13 O 1.264587809736027 0.621366734593180 0.900781607780379 O14 O 0.887982424682129 0.885890923005980 0.924945642772595 H14 H 0.888163290791015 0.938230365621731 0.914163046265947 O15 O 0.232504951840643 0.361542431680639 0.069396418885890 O16 O 0.334019895836322 0.471479696356200 0.108267313132419 O17 O 0.498057189593406 0.448815535575517 0.119118363810292 O18 O 0.596799180142740 0.417717329595294 0.019317512930770 O19 O 0.764192583318402 0.397047673755656 0.017193647152632 O20 O 0.835923930108140 0.292672252458850 0.084556444812436 O21 O 0.620533950282094 0.117819193297952 0.087908621885558 H21 H 0.625577140084409 0.064875543713908 0.079446262455750 C1 C 0.479697410289904 0.307993279092471 0.737654426993453 C2 C 0.445311669386816 0.376204726272213 0.753895680303175 C3 C 0.360529395568049 0.389129322313467 0.751960989401443 C4 C 0.307849844880928 0.332958003269378 0.731899880683728 C5 C 0.341250857087439 0.265169542934653 0.716030536102473 H5 H 0.301560966914441 0.221917456547584 0.699344408901766 C6 C 0.426430143616453 0.251544482602697 0.719268939095180 C7 C 0.519515917327493 0.428857637595679 0.830804818744850 H7A H 0.559160752642609 0.380534024969198 0.838131925451526 H7B H 0.465324882563949 0.425957689816351 0.859277638862838 H7C H 0.553973061815498 0.479279524505519 0.840305339056528 C8 C 0.286697465008975 0.461832756415355 0.820572379887293 H8A H 0.329802497346535 0.454290269478914 0.856674946635865 H8B H 0.237770928752197 0.420316134669254 0.822904597108548 H8C H 0.260196537125283 0.517086984089569 0.823186064688257 C9 C 0.171312261258375 0.298012648505236 0.703892233413570 H9A H 0.171899354729439 0.245651372460936 0.727734226479505 H9B H 0.186979606476659 0.288494603524493 0.658507206095034 H9C H 0.110115306589746 0.322974877052473 0.706285431669099 C10 C 0.458505516088273 0.176939274828693 0.701061096840109 H10A H 0.521289958030576 0.182508749317058 0.683999050326735 H10B H 0.419020979108453 0.157333052900792 0.665772716686313 C11 C 0.459631674950707 0.115815394581897 0.747943359398167 H11 H 0.468229614387521 0.063915555993388 0.724287603271110 C12 C 0.536421072107550 0.117944033728332 0.788287850251372 C13 C 0.526520512328662 0.062868649937853 0.837930950287633 H13A H 0.585564031539711 0.058155141693183 0.860782294714073 H13B H 0.508002324974158 0.008282033960295 0.822249063647226 H13C H 0.479858599674306 0.081924046186654 0.868806060252282 C14 C 0.376839662063528 0.109483459794560 0.779349918076804 H14A H 0.365393291322766 0.155702404210964 0.808750352392603 H14B H 0.373567828634396 0.058358288070737 0.804386111145431 H14C H 0.326189991313794 0.108585432035246 0.747943315099439 C15 C 0.554510539895326 0.195081216353305 0.814925185859836 H15A H 0.495499933237156 0.220914838849694 0.825995291494507 H15B H 0.587684055183675 0.185425286464166 0.855428732856279 C16 C 0.606103169664307 0.246196136145307 0.778637042041954 C17 C 0.692199530289124 0.240502671483301 0.782457454007916 H17 H 0.718354910961161 0.198986193149892 0.810832853027046 C18 C 0.743561407965582 0.285061162862951 0.749290306190120 C19 C 0.708481486331323 0.337403704700481 0.711822009248217 C20 C 0.622706366845120 0.342742048317538 0.707542151005244 C21 C 0.570329342436691 0.298167705375501 0.741275328145233 C22 C 0.596476188575931 0.366098246195638 0.609787770893116 H22A H 0.563256818264016 0.313680467405259 0.604258312228922 H22B H 0.661309352173790 0.359096715552180 0.597276595213378 H22C H 0.568056140363400 0.408038768909793 0.582615010023652 C23 C 0.793019845996803 0.442865699940706 0.702229143411815 H23A H 0.837348678735112 0.426895195919146 0.735881188388911 H23B H 0.744654334106505 0.477911820552912 0.720928429599929 H23C H 0.824541745149638 0.473006788204217 0.667828645553364 C24 C 0.863715165460854 0.214327136750038 0.771046806608545 H24A H 0.834336036691149 0.165467435697022 0.751973563919472 H24B H 0.858835431276602 0.211626623611424 0.818241145233639 H24C H 0.928731573946854 0.216044381125318 0.758562010489156 C25 C 0.924806886628387 0.681591564706738 0.930477391143220 C26 C 0.871619856102318 0.633815004170605 0.900336545214863 C27 C 0.786351434771940 0.644797967723280 0.898763165601378 C28 C 0.752245264806132 0.705637882301316 0.927783822018492 C29 C 0.804054828979039 0.752147772381125 0.958920869840044 H29 H 0.778680367960338 0.799547357753749 0.981326542451910 C30 C 0.889707670343179 0.741539595001215 0.960006145442284 C31 C 0.637798385652245 0.787104985627006 0.936555418020630 H31A H 0.674488659164065 0.830931876791948 0.916213126634322 H31B H 0.637073306356676 0.795147094178985 0.983459774094813 H31C H 0.574793226536879 0.788823871606416 0.919847122212202 C32 C 0.717674176058183 0.530551026898579 0.890778725204772 H32A H 0.676300894466760 0.538028428468942 0.927863346678324 H32B H 0.774019245373824 0.502084074612374 0.904527921387259 H32C H 0.687041623397069 0.497855433693733 0.857421965465793 C33 C 0.909294911975740 0.590886738856461 0.808697862113970 H33A H 0.951728294423342 0.637214171967036 0.800843955112950 H33B H 0.848248830099660 0.603318141575836 0.790530185952039 H33C H 0.933964696644481 0.541038779386744 0.788641950495134 C34 C 0.941226992045276 0.797174794549060 0.992000632575048 H34A H 0.999916135571170 0.772866016188480 1.005750610011424 H34B H 0.907632003278236 0.812856020615507 1.031164848239981 C35 C 0.960338796631957 0.869768339426755 0.958828634705360 C36 C 1.035900586981700 0.863713502359166 0.917770918516828 H36 H 1.028887616815905 0.911964221282074 0.889416713433207 C37 C 1.119369814814692 0.871639073527824 0.947951602374927 H37A H 1.128140353962600 0.830781111552307 0.982190186549922 H37B H 1.125631860189201 0.926532907319274 0.967170862186276 H37C H 1.169784051214913 0.864665535376191 0.916926668894674 C38 C 0.973088786261195 0.931372505929954 1.003191110083936 H38A H 0.915085264275493 0.940599161140536 1.026465942922684 H38B H 0.992011897702176 0.982738007836739 0.982050578595071 H38C H 1.020581375977784 0.916339796342721 1.034809520538322 C39 C 1.032751434930065 0.795674620062550 0.877002357214643 H39A H 0.968616869104464 0.788547704447657 0.863156309739837 H39B H 1.069337175531596 0.809811117973125 0.838708095689040 C40 C 1.066068179826899 0.723398619011341 0.899769909204928 C41 C 1.015204654181584 0.670265281902751 0.926050034391223 C42 C 1.050913047521499 0.603673990739067 0.946051748732124 C43 C 1.134717135050379 0.589003456502454 0.936923630907206 C44 C 1.184466272907439 0.642046824221908 0.909327968552195 C45 C 1.150419564533618 0.708749678358559 0.891912891920827 H45 H 1.188116695525800 0.749599481471789 0.870055105861400 C46 C 1.029353690577089 0.513248424301920 1.021308380706562 H46A H 1.065268895068306 0.548696908845840 1.050377644407662 H46B H 1.066748830746634 0.465819415885588 1.008363602834558 H46C H 0.974393972617202 0.493528933330814 1.043836392341596 C47 C 1.229271494963600 0.516488925686401 0.993734994088183 H47A H 1.200243067722976 0.518788812553721 1.036389062460549 H47B H 1.273980298383043 0.561166549758055 0.989267962777246 H47C H 1.259782114780392 0.463215052986113 0.988696177477279 C48 C 1.317078791195484 0.671220552374402 0.870055713991587 H48A H 1.320356396846221 0.724804558851460 0.891884801952494 H48B H 1.296441088354116 0.678626672964923 0.825442243721581 H48C H 1.377787419878634 0.645144802903909 0.869585634145652 C49 C 0.487470842115293 0.324527790830622 0.081286714175085 C50 C 0.450493730099100 0.391387262035458 0.098369189922189 C51 C 0.365452182408232 0.403113895829433 0.094423091582922 C52 C 0.314998232811521 0.346423059413484 0.072413717838490 C53 C 0.351023042212166 0.280192591433739 0.055341940524317 H53 H 0.313088443411021 0.236763189162947 0.036967221917566 C54 C 0.436322060135768 0.268035966487207 0.059859561208091 C55 C 0.512899315082732 0.444710535523566 0.179764845620015 H55A H 0.551903207595346 0.396857795995948 0.190177931133177 H55B H 0.454809731846020 0.441264127133533 0.204146317177610 H55C H 0.544912333412212 0.495577592901819 0.191578900356426 C56 C 0.282357463046015 0.475571835697524 0.158959644884424 H56A H 0.317888008079423 0.461124288255606 0.197682577463621 H56B H 0.228826215221157 0.439091796718729 0.155257128389689 H56C H 0.262616913703332 0.532938931841176 0.162441859444386 C57 C 0.180349682461222 0.306868767230078 0.043674716336950 H57A H 0.183596248332790 0.254572093034965 0.067486574284427 H57B H 0.196038075196673 0.298000551328459 -0.001808015978624 H57C H 0.117951346327309 0.329339490982446 0.046321544615748 C58 C 0.469912660167271 0.194715678325084 0.039718079730917 H58A H 0.532995665539950 0.201605529443813 0.023527832228158 H58B H 0.431324767437107 0.176347072803818 0.003547541921019 C59 C 0.470962972137112 0.131160943941487 0.084651373675045 H59 H 0.476816022063492 0.080071715766087 0.059489326369176 C60 C 0.549181094378681 0.131209434378881 0.123394177247331 C61 C 0.543277271388205 0.070762257682315 0.169327872682599 H61A H 0.602328426231403 0.066221649408008 0.192090867583034 H61B H 0.528434768892242 0.017456200102034 0.149443895740491 H61C H 0.495451345354455 0.083516208738232 0.201289517292660 C62 C 0.389533144568457 0.124926726288969 0.117711789162695 H62A H 0.337409593292501 0.127455340399501 0.087611711877424 H62B H 0.381152751634775 0.169213259060680 0.149324675968374 H62C H 0.385480111793887 0.072080381518328 0.140321918816117 C63 C 0.565235693906507 0.206389063980137 0.153822792134134 H63A H 0.505728246120780 0.230126533693742 0.166461577085293 H63B H 0.599346856890171 0.194438799635697 0.193513321324464 C64 C 0.615098872420396 0.260797189924112 0.119327699190572 C65 C 0.578347353795354 0.315968314198907 0.085430787698517 C66 C 0.630393210330163 0.363035644487036 0.053514826481699 C67 C 0.716137608353219 0.355154044775203 0.053788755742238 C68 C 0.751914762797703 0.299484802051748 0.087875780341220 C69 C 0.701214662686227 0.254093956826158 0.120797126063608 H69 H 0.727964520194879 0.210599022992329 0.146960499079340 C70 C 0.583823580985713 0.394531714154872 -0.038898546547310 H70A H 0.542870642319486 0.346142508866639 -0.040413659103427 H70B H 0.642701261398667 0.381607728453939 -0.060188481978849 H70C H 0.554021113541117 0.440880279935669 -0.060599954329773 C71 C 0.795632467030706 0.463650837651533 0.042895458520552 H71A H 0.834763649496838 0.450770766902081 0.080277425035130 H71B H 0.744796283071932 0.499799200506561 0.056323976153985 H71C H 0.832132197692591 0.491248109989815 0.009579358990655 C72 C 0.870351707110562 0.224994395267058 0.105260691647372 H72A H 0.839067950743369 0.177495260959191 0.085564921979090 H72B H 0.866579347326819 0.220757735180622 0.152464582383394 H72C H 0.935063193130905 0.225739121390219 0.092026426341514 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2739_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 9.466036612798836 _cell_length_b 10.060309524500742 _cell_length_c 19.899982513953073 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.070563604182135 0.292233028424226 0.740887490821431 O2 O 0.237859864324238 0.182193844540670 0.828230768564062 O3 O 0.383449899450674 0.797405686461720 0.925352465840056 O4 O 0.340135306290988 0.698380947591193 1.024679046259309 O5 O 0.965318095799145 0.151706094469418 0.878942191645976 H5 H 1.050070876815249 0.194067481209975 0.859365275743274 O6 O 1.047036481710739 0.408472182826880 0.889975135550883 C1 C 0.447213830086201 0.486798054120575 0.791906989351203 C2 C 0.357065456211110 0.543134644502697 0.744209436409871 H2 H 0.383821594665176 0.638161052732201 0.721126501747879 C3 C 0.231124701998326 0.480372177803143 0.725084072287412 H3 H 0.162057733605854 0.527860075835124 0.688592538806477 C4 C 0.192851227004054 0.359481809908118 0.753813248888220 C5 C 0.284007711291612 0.300306701498654 0.801500134143049 C6 C 0.409271942437445 0.363080800150594 0.819610805882542 H6 H 0.478953180246569 0.317411725492563 0.856506163056467 C7 C -0.034629494006815 0.361299307765092 0.702358078323971 H7A H 0.000592173412962 0.377069687973984 0.650348692699711 H7B H -0.060297058392849 0.457649281167239 0.725376083206183 H7C H -0.127691041711814 0.296842830004669 0.703141933295780 C8 C 0.326011198740268 0.120839742309357 0.878227736132640 H8A H 0.336900221985829 0.185298152716188 0.922400136305552 H8B H 0.430462624718899 0.097346416892973 0.857349013489004 H8C H 0.272385436294405 0.029183046107247 0.892640870681140 C9 C 0.578292716244516 0.556882468314740 0.816321647053502 H9A H 0.623278759560861 0.617384217740088 0.775743745240953 H9B H 0.659296285965671 0.483599380887563 0.829898369439775 C10 C 0.555431696872388 0.649052633246701 0.877736730595952 H10 H 0.659210187547106 0.688516094446730 0.892444840997279 C11 C 0.457685820581278 0.767050409606207 0.862756962435435 H11A H 0.514299575144613 0.856875548090717 0.847288151107632 H11B H 0.376968347506999 0.743129589448045 0.825036478470682 C12 C 0.396642428020949 0.694627518172379 0.969585378304814 C13 C 0.487405266979671 0.585157353895732 0.940135169777734 H13 H 0.413741267485742 0.505706800569704 0.924866134330800 C14 C 0.589232277797704 0.529543894827013 0.993585277822859 H14A H 0.650681786883368 0.612859576676628 1.014033368723615 H14B H 0.526277075682515 0.487776768455901 1.034725275042299 C15 C 0.689322646314824 0.426914347856636 0.965904490396265 C16 C 0.653687321848687 0.292380116170013 0.961735661129617 H16 H 0.553048015882247 0.257873926336323 0.981776557028202 C17 C 0.747036753386474 0.200655967424464 0.933073529155592 H17 H 0.720771512849416 0.095309406739725 0.930240755632492 C18 C 0.876962814080441 0.242363602914373 0.907680944546282 C19 C 0.915405462811973 0.377391463041428 0.913718101146452 C20 C 0.822200096777912 0.467848259818865 0.942561982627644 H20 H 0.851255740681830 0.572025979115431 0.947486586233734 C21 C 1.087640531009804 0.545457591908553 0.892617890233229 H21A H 1.096867836569856 0.579875175595551 0.944895999958659 H21B H 1.011218415129195 0.607940771342457 0.865637637272657 H21C H 1.190218286921830 0.550600147382948 0.867544277628992 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2743_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.814509922085958 _cell_length_b 8.192612406166290 _cell_length_c 10.947056531920127 _cell_angle_alpha 91.466928611427278 _cell_angle_beta 81.453959312665361 _cell_angle_gamma 79.385989707541995 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.361307590070830 0.285488162576182 0.193331000284642 C11 C 0.322136867604027 0.385155664077333 0.087059145028024 H11A H 0.399348430716615 0.317685501729694 0.003493830850616 H11B H 0.356537728000367 0.507754631208089 0.097320061992296 H11C H 0.182330344313538 0.399331723958286 0.077952680622023 S1 S 0.238749663921303 0.337265377188796 0.330585272301335 O1 O 0.351279196591228 0.303471480429354 0.424822637610609 O2 O 0.137024370680644 0.503567713509036 0.325698696992148 C1 C 0.102293892149333 0.189057805348198 0.335424750982070 C2 C -0.075650449682242 0.229379414755380 0.385097911515662 H2 H -0.132516348515060 0.355655256835449 0.421316499103388 C3 C -0.176513756158169 0.105354310535317 0.388877860129814 H3 H -0.316522344162133 0.135775455186020 0.425545708147467 C4 C -0.097269087389921 -0.056915459093040 0.345492185742828 H4 H -0.174447664851174 -0.154933944248315 0.351016166962635 C5 C 0.080212761612886 -0.095586842238226 0.294452046511939 H5 H 0.138620068690676 -0.222125137525703 0.259819595247034 C6 C 0.183907694709971 0.027938732817446 0.286008884495336 C7 C 0.366045502288753 -0.006789053460436 0.221779270158459 O3 O 0.450191576871880 -0.168331439186834 0.203307190328600 C12 C 0.485704549814934 -0.253885177579337 0.315370581078859 H12A H 0.364110864874258 -0.288297091409395 0.362155185373483 H12B H 0.527873002270049 -0.166921345826541 0.377460277390865 C13 C 0.628015247631838 -0.405186433494148 0.278059596293682 H13A H 0.586998067047290 -0.492907829797370 0.216452229376091 H13B H 0.655015016397893 -0.468915473999072 0.361782948743790 H13C H 0.749818847816151 -0.370436283770090 0.232389024331537 C8 C 0.448844502717594 0.117335450675101 0.174454308535701 C9 C 0.633213533080157 0.086221211041969 0.108992168483281 O4 O 0.721930187413130 -0.048125366969586 0.067609652884084 O5 O 0.695297503351848 0.230979282837472 0.101971633403718 C10 C 0.876996713221072 0.214718438287208 0.045202735191068 H10A H 0.963593595798917 0.130048797736995 0.095195386224629 H10B H 0.905377792674213 0.340115789112103 0.050844658410813 H10C H 0.895474038917359 0.167979138511391 -0.051262118411859 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2744_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 9.491358209846776 _cell_length_b 10.258609541538679 _cell_length_c 22.883367298215859 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190725493299180 0.210554615053394 0.107777004682972 C2 C 0.330545274275315 0.239725190067786 0.093914192413347 H2 H 0.415951577176495 0.196540044989109 0.118879707668952 C3 C 0.357440929063987 0.327456873326016 0.048935744448483 H3 H 0.466136680715486 0.352178376082506 0.038639277207254 C4 C 0.247575978851996 0.384889133080677 0.016977468306746 C5 C 0.108674575668475 0.350856909781660 0.031110162438837 H5 H 0.021900448810834 0.391964163687673 0.006037805188517 C6 C 0.079008112729088 0.265493305268163 0.076679635035281 H6 H -0.029071555241262 0.241968753944220 0.088322630415909 C7 C 0.278149782247200 0.268519860351180 0.246554081756722 C8 C 0.254094522838522 0.360958356838361 0.298957195729633 H8 H 0.167537779339866 0.429214841664128 0.290887033232435 C9 C 0.277129643250729 0.483069273707792 -0.030106609611265 H9A H 0.373393660943763 0.460356570103693 -0.054529085986525 H9B H 0.290896342668682 0.580522331869551 -0.010859312357966 H9C H 0.190279064567972 0.489855440210854 -0.061502754809708 N1 N 0.157708265529827 0.215120965868097 0.225409500120149 H1N H 0.058757173038677 0.238667020155695 0.242461626214036 O1 O 0.005849991527466 0.070667534855241 0.165714836535404 O2 O 0.263096195227431 0.014262565416274 0.175815552766032 O3 O 0.395938580814125 0.246522001422960 0.226210127436724 Cl1 Cl 0.408858574131341 0.450685263960280 0.313265067630725 Cl2 Cl 0.203746782205009 0.265384079401049 0.361309747335935 S1 S 0.152491037888305 0.109535079396438 0.168021511419879 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2746_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.749158387711525 _cell_length_b 6.779494377451740 _cell_length_c 18.127583633422699 _cell_angle_alpha 90.104788094063863 _cell_angle_beta 82.213559182646080 _cell_angle_gamma 78.720713686538502 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.129837415699529 1.167770462705280 0.344889682359122 O2 O 0.640825286717113 0.925217168309209 0.224056578923744 O3 O -0.001626053732126 1.463376441739841 0.228362885643734 O4 O 0.916900963301898 1.117018872448556 0.114216268909164 C1 C 0.279299465326893 0.506129135977646 0.412806282319153 H1A H 0.457819787933441 0.418684373046619 0.418324580952174 H1B H 0.198634907645351 0.423067235650423 0.374414649359442 H1C H 0.168372582431520 0.516404736977132 0.467489335063041 C2 C 0.371439421857992 0.839748718433242 0.445480442339577 H2A H 0.541635646451973 0.761174460704606 0.461772855801866 H2B H 0.237767991315557 0.858947120474908 0.495632295725640 H2C H 0.395627192873675 0.989272002376652 0.426725444860597 C3 C 0.295905278535853 0.716973124975964 0.384833472557544 C4 C 0.050296543775186 0.823148762702178 0.364679503940465 H4A H -0.002972962290053 0.727308401967782 0.323262207721385 H4B H -0.087428557398859 0.841115009196676 0.413701387960167 C5 C 0.043227062967074 1.028027642486200 0.330082562159239 C6 C 0.258714108200029 1.040467232674129 0.277627133951674 C7 C 0.456650555821375 0.884928231681585 0.273395428952982 C8 C 0.483322618516962 0.695710530484124 0.314094713659064 H8A H 0.666020592776077 0.648218825907498 0.327299532023597 H8B H 0.458950976212551 0.574825439760020 0.276998169503108 C9 C 0.560355061065369 1.109249077043915 0.195820630610643 C10 C 0.327551511478128 1.187305217963162 0.226479789673076 C11 C 0.206036973695067 1.384363844192082 0.203136862581677 C12 C 0.354408534191958 1.488875729063542 0.147736296001400 C13 C 0.594771883767303 1.403935272240381 0.119748619513356 C14 C 0.711364025809229 1.200726788334180 0.141049838044075 C15 C 0.252981852112968 1.679778713865441 0.125099764838964 H15A H 0.068307482657766 1.745928659125524 0.146774188942470 C16 C 0.387971559004229 1.785659555612082 0.075879309477999 H16A H 0.303667434362918 1.933678765143357 0.059407482255440 C17 C 0.626825791633121 1.702934257934548 0.049433171112599 H17A H 0.734587994283700 1.786551192932107 0.012161072446107 C18 C 0.728768192513180 1.512395476801835 0.071298070851054 H18A H 0.914384435884789 1.444058765729408 0.051933851750013 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2747_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.461807720868977 _cell_length_b 25.813359687114204 _cell_length_c 7.023412857696234 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 112.428226082770905 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.251411845532405 0.523629473156622 -0.448968616648801 O1 O 0.061785911259270 0.759502097983667 -0.205777210414159 O2 O 0.359799780524611 0.830762270478011 0.673902775943543 O3 O 0.284138102292418 0.925829380908355 0.516692238425098 O4 O 0.175923119596210 0.942817793282677 0.107754202194998 N1 N 0.258966368171905 0.713748889508407 0.031770305799638 H1 H 0.362643513596792 0.719681201827711 0.151554619027753 C1 C 0.167273887300043 0.756420557133735 -0.032059183708664 C2 C 0.203133511588266 0.800091048194699 0.117775330429122 C3 C 0.268135720070486 0.791817763042647 0.330888302813410 H3A H 0.293491721331793 0.752788966724513 0.391996348740384 C4 C 0.297617857299753 0.834235666321975 0.464554409684622 C5 C 0.262786810885585 0.884650775254456 0.384595361176517 C6 C 0.200241732882687 0.892558807910063 0.169889318159368 C7 C 0.168354492439809 0.850114185597954 0.036905301865651 H7A H 0.119974509102144 0.855236577574737 -0.128809486658202 C8 C 0.419534949583181 0.781142148584947 0.758388349834598 H8A H 0.328679959107193 0.751855807655712 0.717661644949851 H8B H 0.469920153230983 0.786170009941518 0.925398366632480 H8C H 0.508074065698383 0.768543908055000 0.703452807093254 C9 C 0.427215094654581 0.952642417875749 0.561159348249831 H9A H 0.524054497261048 0.927024364319493 0.642845000272633 H9B H 0.426898717422421 0.985463063584981 0.659311247208868 H9C H 0.435865976887568 0.966752749918721 0.418715006796204 C10 C 0.110042742618288 0.952513114094037 -0.110627520671242 H10A H 0.180141500208905 0.935548047888094 -0.188537534876243 H10B H 0.108761340917193 0.994565897774695 -0.127074387065531 H10C H -0.007004746724863 0.937229132063741 -0.177932553867473 C11 C 0.250816622590391 0.668744581944253 -0.085829324715770 C12 C 0.112717818864528 0.648816325310209 -0.227301123240531 H12A H 0.005540613361893 0.668090418755145 -0.250369796373290 C13 C 0.112504647053838 0.604180747447403 -0.338996697523185 H13A H 0.005282704479686 0.589476858871626 -0.451051588497115 C14 C 0.249954410606447 0.578894670449640 -0.307432576372953 C15 C 0.387785070235460 0.597702818724662 -0.164706523698718 H15A H 0.494289114908148 0.577665545593367 -0.140304220708509 C16 C 0.387911154844532 0.642751089355355 -0.056076121636747 H16A H 0.495594708316013 0.658711157711190 0.050454181379310 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2748_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.690304890958815 _cell_length_b 23.995065876043302 _cell_length_c 14.800322739585104 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.022226819341540 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.504812999414053 0.201021714834461 0.501717826497625 O2 O 0.457699524370142 0.186024040247146 0.672813588673662 H2 H 0.502054955867322 0.178560950384049 0.607180554969465 O3 O 0.287968388498991 0.231363773393414 0.838484179273635 H3 H 0.197596913830390 0.192788918724635 0.826830673140921 O4 O 0.071085453007003 0.342269074084294 0.841967800612281 H4 H 0.073486060330707 0.317031284096064 0.896827276406133 O5 O 1.457018499097532 -0.007095523427610 1.029612668283248 O6 O 1.209397889671539 0.085038428423095 0.954914560118225 H6 H 1.320200124397156 0.058061484592859 1.000697193699663 O7 O 0.895197382805861 0.136427378495928 0.804810004625356 H7 H 0.739685478117304 0.148314250126853 0.750388967989098 O8 O 0.727476356567151 0.075470287061262 0.651899456176869 H8 H 0.630320202484138 0.047674587536522 0.603838944926244 C1 C 0.392747186523887 0.250424733612631 0.512176050262307 H1 H 0.355522416810208 0.277661249114635 0.452521165568337 C2 C 0.311290620870989 0.272896147057704 0.597149301126094 C3 C 0.345486373196483 0.239909506294767 0.677005951947266 C4 C 0.260435075284057 0.261790101712570 0.760203319533053 C5 C 0.151940575910628 0.318133759304884 0.764322422586028 C6 C 0.122999023815807 0.351198341181023 0.685135418855791 H6A H 0.033357985438558 0.394047979793609 0.691336915805634 C7 C 0.198481668888841 0.328909325722830 0.603056536220486 H7A H 0.173787708746934 0.353703362012613 0.541323918840929 C8 C 1.363660790850033 -0.031424267599566 0.955055664481121 H8A H 1.411331168380410 -0.076601174631061 0.949126942955604 C9 C 1.200931714209325 -0.003883540242991 0.878013413753899 C10 C 1.129945749691187 0.054634106299463 0.879329058494490 C11 C 0.970921880182342 0.080663563895817 0.802104565707567 C12 C 0.884794171403660 0.048619289516127 0.723629464866109 C13 C 0.957967230131000 -0.009198178284436 0.722225014210938 H13 H 0.891104285908335 -0.032159511649448 0.659988853224798 C14 C 1.110566605036514 -0.034963270786984 0.798383640168628 H14 H 1.165127540261510 -0.079514750216605 0.799628685998496 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2750_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.920848640012191 _cell_length_b 13.720388602948768 _cell_length_c 10.948088279398767 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.081798560811123 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.737360609985654 0.662858369941061 0.293970492810813 C2 C 0.581012955810961 0.694318513601667 0.400785652701147 C3 C 0.543282813759881 0.793590897099914 0.423990500108663 H3 H 0.419027109414356 0.816979164382495 0.506991465133207 C4 C 0.660040132144241 0.861154246389412 0.339442613288294 H4 H 0.627717564951520 0.938561316017069 0.357334512854322 C5 C 0.816250757564325 0.829799875137199 0.232965345430775 H5 H 0.912886737705551 0.882387557496228 0.167753406167916 C6 C 0.855871213714432 0.730647684436559 0.210236126883146 H6 H 0.983285709180820 0.704928530058299 0.129131957120679 C7 C 0.668596018192167 0.517348198048201 0.175470803276288 C8 C 0.752966569545417 0.412826402450382 0.177570649867467 C9 C 0.930456134187005 0.369005025912635 0.275522448098423 H9 H 1.019548580374063 0.413397506723377 0.352036749195939 C10 C 0.992092813099304 0.269240000750890 0.274293492705205 H10 H 1.131350036781777 0.235538843078933 0.350142171060681 C11 C 0.879282899727560 0.210842372080234 0.176653840076175 C12 C 0.701161989893844 0.255416268875648 0.079138668261743 H12 H 0.605626548810611 0.210590509376716 0.003809674756027 C13 C 0.640480180772305 0.355010994571904 0.079125395279436 H13 H 0.499237587207615 0.389325910642505 0.004231868927044 C14 C 0.949043902538332 0.103254402402125 0.175277684306812 H14A H 1.071075359186349 0.079304898327299 0.261026382317417 H14B H 1.116457933350854 0.084116912240739 0.099480410934151 H14C H 0.712315571673047 0.061921289503111 0.160315970532292 O1 O 0.791057059722710 0.563706167110793 0.279478175069037 O2 O 0.505362423208622 0.559440872755730 0.095223677430204 Cl1 Cl 0.432458554477862 0.608957270588879 0.503765045002246 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bt2751_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 30.343724021066230 _cell_length_b 3.942072743926793 _cell_length_c 12.561068513346756 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.696133933296068 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.469861860224171 0.303989151566574 0.890293654304769 O1 O 0.317389403376060 0.624598182712927 0.592104655479214 H1O H 0.293598848991803 0.743304460256977 0.635436659843989 O2 O 0.197431154990234 0.995472245919044 0.646619694365352 O3 O 0.052597283096689 1.443164674526186 0.805119186552559 H3O H 0.024587503041306 1.387815760410449 0.843371275120855 O4 O 0.050983996334632 1.154670029061514 1.003388528550143 H4O H 0.044604197292109 0.954049311755645 1.052518247632160 O5 O 0.121707461713620 0.776045634995665 1.076051446386583 H5O H 0.150108061689641 0.662608524689377 1.097523830649034 O1W O 0.256298950765019 1.315038770617276 0.993387867871972 H1W1 H 0.234895213586969 1.375090062760864 1.049586452894123 H1W2 H 0.280168576054272 1.194611980677015 1.031007993139981 O2W O -0.029170149428433 1.323474230246529 0.867682884718928 H2W1 H -0.045330473715595 1.253848024185607 0.802454215789791 H2W2 H -0.043518996413823 1.522594627948321 0.900966303154963 N1 N 0.276350346813670 0.870145644952668 0.751826421239627 N2 N 0.239925809505539 0.994727388094182 0.799681967653209 H2N H 0.242514906199597 1.079418356019611 0.878685904736527 C1 C 0.351637753967674 0.559650691632933 0.659942069016415 C2 C 0.389383658014094 0.402446760753775 0.621142839898212 H2 H 0.390930718796495 0.335818680847873 0.537204082233895 C3 C 0.424735856431930 0.329940917632699 0.688899700214109 H3 H 0.453925448562381 0.204783048183766 0.658398994530132 C4 C 0.422134390747636 0.415918645867625 0.796474773234349 C5 C 0.385200124632760 0.575282112648345 0.836667809921708 H5 H 0.383444104800025 0.643882603379656 0.920450611204807 C6 C 0.349189451684858 0.649969287281086 0.768987027045803 C7 C 0.310305666857305 0.804586501874860 0.812801504129249 H7 H 0.309671869012534 0.850201845379040 0.898725212356287 C8 C 0.200547596666245 1.019708567173038 0.746746762248637 C9 C 0.162326337356262 1.063348509205205 0.816105530240142 C10 C 0.124938396446507 1.233784339271944 0.777746165105600 H10 H 0.124490175358352 1.351948755490314 0.699604745326840 C11 C 0.088233420401393 1.264656114938284 0.842105679653778 C12 C 0.087797827731474 1.114366923939116 0.943645397629104 C13 C 0.124984505978159 0.931970375643971 0.980018310545891 C14 C 0.162454933384215 0.914431024658035 0.917634189201046 H14 H 0.190467265478275 0.767057713527398 0.946089224758190 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bv2099_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y+1/2,z+1/2 4 x+1/2,-y+1/2,z _cell_length_a 11.330800349766770 _cell_length_b 19.606831944973372 _cell_length_c 9.614079442285041 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.028653400228344 0.406388164442606 0.274027533273004 O2 O 0.116990878632512 0.483481894484763 0.435128353429343 O3 O 0.264694914753904 0.406045966455203 0.399859130518797 O4 O 0.484611439684176 0.510113208028841 0.498097847287892 O5 O 0.788185444886341 0.755041751022062 0.343972610599334 N1 N 0.407653375347238 0.509898832414228 0.279486244259852 H1 H 0.423499184713706 0.503076794663456 0.175199049539494 N2 N 0.705704999192816 0.612656694293564 0.348844701855758 C1 C -0.108045344651348 0.367518871779807 0.188472638945568 H1A H -0.087788188320938 0.312826812988295 0.194034799050862 H1B H -0.094242725406951 0.386127920853503 0.082533274228240 H1C H -0.200307819642857 0.376060523496009 0.218936135509055 C2 C -0.031988703835650 0.394759212802071 0.413686077685700 C3 C -0.108341518057124 0.348573222138827 0.478727112358710 H3 H -0.167833037521398 0.317641775175374 0.416328898808029 C4 C -0.108850230848017 0.342040660965450 0.623541746140164 H4 H -0.169974620273820 0.306626788409755 0.673018671731075 C5 C -0.032971500472085 0.381304246311369 0.704840573991752 H5 H -0.033046101778660 0.376768908409345 0.817546993847895 C6 C 0.043893577834040 0.427391480661039 0.640897412822599 H6 H 0.102027756508547 0.459561065102769 0.702612065021220 C7 C 0.044614356118159 0.433522322404130 0.497384862314662 C8 C 0.226155657910365 0.463584155872905 0.389973191698280 C9 C 0.289973171710329 0.524762964064071 0.328313574170620 H9A H 0.236577154479754 0.545194427005580 0.242948788382339 H9B H 0.293642102177308 0.564588851118663 0.408688709820575 C10 C 0.498531456230636 0.505177361563569 0.369869340786528 C11 C 0.621125690029723 0.495836926645094 0.305652872338558 H11A H 0.649559561978790 0.443582431405566 0.329278197297475 H11B H 0.617261351276521 0.500504701064382 0.192059726790913 C12 C 0.705325874173860 0.543823061321962 0.373169352431278 C13 C 0.782207105870842 0.530273110995621 0.482776499619549 H13 H 0.802066410662129 0.479827658282627 0.522255575768351 C14 C 0.827884153215805 0.592683862108357 0.528581227021680 H14 H 0.889609155219944 0.600096905799041 0.613006061804023 C15 C 0.779889467766254 0.644124987450733 0.444532435325478 C16 C 0.638551560537759 0.646898399232889 0.240477906766364 H16A H 0.696765806596707 0.662942091957080 0.155695918909530 H16B H 0.594107639425975 0.691931068801288 0.282505878838934 H16C H 0.572578686397999 0.611623449208666 0.199630100601589 C17 C 0.803449504051767 0.717108388692578 0.446740290962277 C18 C 0.847525321982850 0.745494879429510 0.580954383153593 C19 C 0.809078063796737 0.719223815992131 0.708940044678836 H19 H 0.746325277887945 0.677395713975465 0.711844805817993 C20 C 0.849850980110776 0.746622310593625 0.833143011633702 H20 H 0.820428010740795 0.724465719802182 0.931167213926239 C21 C 0.926114962807321 0.800775487127583 0.580749623144873 H21 H 0.955165708086546 0.821818757461489 0.481657517653626 C22 C 0.967595910618966 0.827635719950109 0.705553523278457 H22 H 1.031100320751831 0.869376508281488 0.703887554436469 C23 C 0.929799900995880 0.801118018381023 0.833857455699708 C24 C 0.971472923473556 0.830229681417707 0.969348702551194 H24A H 1.052938849137280 0.859468627423596 0.956319011682625 H24B H 0.985811702916333 0.789442619576852 1.045596823388456 H24C H 0.904415156188068 0.864410701109728 1.014347946400884 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2154_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.915569071616586 _cell_length_b 10.924556611460586 _cell_length_c 11.036223483995443 _cell_angle_alpha 67.645573738928221 _cell_angle_beta 79.352052044393886 _cell_angle_gamma 87.685721679748326 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br -0.112138454883399 -0.011439343765889 0.213673332128239 S1 S 0.284108893528106 0.352022188054201 0.472034773514562 O1 O 0.506555732259721 0.306790971075833 0.503820258902590 O2 O 0.103359787399393 0.361551115403892 0.577354020410350 O3 O 0.572881897305440 0.459506616052630 0.202311996587083 N1 N 0.304659785102616 0.505004241637175 0.355255495485425 H1N H 0.180508170626180 0.565941886346399 0.377089226224256 C1 C 0.181119778885905 0.253433985086338 0.397034876818044 C2 C 0.290638619838084 0.136640626964877 0.401661637816872 H2 H 0.442902351677519 0.109706039301255 0.446983641142674 C3 C 0.203882779909090 0.056421354644803 0.347275179995336 H3 H 0.285888270641268 -0.035581759385297 0.351088371537724 C4 C 0.010575298042144 0.096815110034010 0.287926553078821 C5 C -0.097689640562584 0.214227011449225 0.281640185333333 H5 H -0.247116254031649 0.245702344840987 0.234478767595306 C6 C -0.012325454814780 0.292906440472154 0.337768109367200 H6 H -0.099349456975989 0.383347124538151 0.334629563890405 C7 C 0.437459065871155 0.538255136415404 0.228246000239707 C8 C 0.393567802649215 0.674657712852688 0.126556700332221 C9 C 0.145435083064587 0.672029604686903 0.102078532138994 H9A H 0.120585330270110 0.593867139233859 0.065675328836843 H9B H 0.114979709894428 0.767539612801987 0.025558948490529 H9C H 0.016066423546742 0.657113698335190 0.191833325487082 C10 C 0.425256856820810 0.783005609540034 0.179794996656487 H10A H 0.301365903668736 0.771995549268028 0.270626803797411 H10B H 0.401017808960451 0.880105348058426 0.103733712933334 H10C H 0.598639145961286 0.781848405821400 0.202167609408709 C11 C 0.562976508248302 0.700873880846594 -0.004252708100614 H11A H 0.741681412018764 0.699159222906747 0.009768534606216 H11B H 0.532877270354198 0.799227141510047 -0.076176794331978 H11C H 0.539812166296737 0.627788892575591 -0.047034842881361 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2155_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 19.551596830895519 _cell_length_b 11.363261458755050 _cell_length_c 8.782857776100270 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.582192321472713 1.344620715825050 0.576322376197320 Cl2 Cl 0.419605036214662 0.133006550571849 0.651216928269018 O1 O 0.585647601875362 1.041885389511101 0.743940994149078 O2 O 0.615600796063327 1.056914118129060 0.495593430034341 O3 O 0.437800238556675 0.452696534385087 0.479808285589831 O4 O 0.406986365928112 0.413773150039821 0.724038044471312 N1 N 0.533538900557946 0.846992094965205 0.655460486993707 H1A H 0.553219743120251 0.936800125388193 0.693115916945778 N2 N 0.495417215217465 0.646862858336935 0.568322898812985 H2A H 0.475539731960166 0.559343511936948 0.532494655801741 C1 C 0.671569804989603 1.179525387003983 0.676947566317158 C2 C 0.660601544215647 1.299178524439031 0.650066027882502 C3 C 0.710042541187626 1.383702108951201 0.683697320054954 H3A H 0.699985596580632 1.475923213247233 0.659162921113888 C4 C 0.771732842635138 1.348678948859977 0.749204060878122 H4A H 0.810175228553181 1.414874736298181 0.776707861048804 C5 C 0.783321628040158 1.229754728083275 0.780329060678412 H5A H 0.829923344812636 1.199865750437462 0.836229010642639 C6 C 0.733681454251846 1.146534460732350 0.743711966184095 H6A H 0.742828620399315 1.053899860329193 0.767597669582674 C7 C 0.619985876571908 1.086454290838427 0.632780043135495 C8 C 0.349372179329184 0.314772424146735 0.522565075868886 C9 C 0.351523352901477 0.193453303682403 0.549178382515020 C10 C 0.300950502419514 0.118076164572574 0.494065452448693 H10A H 0.304912436454122 0.023875863476468 0.514217588442929 C11 C 0.245973612938696 0.164821320904312 0.413151984258790 H11A H 0.205837714307338 0.106063104312516 0.372772752651050 C12 C 0.242055174038692 0.285914559277504 0.386371896013698 H12A H 0.198779496397228 0.322873229656262 0.324255059147160 C13 C 0.293807463568051 0.359433176575656 0.439779333047024 H13A H 0.291746078858913 0.453818273339922 0.418658171042827 C14 C 0.402616578992193 0.399453857688489 0.582850100835017 C15 C 0.489688379713250 0.859583436737711 0.516911679804502 H15A H 0.516966589078660 0.916849194885834 0.437637280252761 H15B H 0.442477369479930 0.903858911876074 0.550879850730829 C16 C 0.476482985255176 0.736416622861760 0.450382439221194 H16A H 0.422498174555160 0.723962095685165 0.421991016077976 H16B H 0.507358014366886 0.717930712971960 0.349231674515454 C17 C 0.493964028525208 0.789230951407150 0.780095605984916 H17A H 0.455610070111154 0.851085706400093 0.823444839007511 H17B H 0.529783979322060 0.769452055640532 0.872235783726528 C18 C 0.461487881771598 0.676558695648842 0.716095335025858 H18A H 0.468104103221549 0.601253985584621 0.791798428509974 H18B H 0.406952659495933 0.687201137611661 0.692039436212911 C19 C 0.594617605216074 0.773849825497643 0.616444423160320 H19A H 0.631327329323767 0.780267889531937 0.710195546930233 H19B H 0.617438018944634 0.813178032781795 0.514879818657963 C20 C 0.571387310576074 0.646127570559008 0.590224940656104 H20A H 0.594471752245109 0.608645320541238 0.487656122243117 H20B H 0.581831579151022 0.590210750919394 0.689094251083624 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2156_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y,z+1/2 4 x+1/2,-y,z _cell_length_a 21.360127061390958 _cell_length_b 4.792236428671321 _cell_length_c 12.337998874571166 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367977645393319 0.157929234354119 0.426945137727541 C2 C 0.428332700152777 0.262591121452085 0.473547879344380 C3 C 0.486025203132811 0.153816502934981 0.439416892708506 C4 C 0.541945675905519 0.240409158211425 0.486905464861996 H4 H 0.586175351715548 0.155444240724931 0.458197486769855 C5 C 0.540618313915802 0.436019358892246 0.570570584478929 H5 H 0.584376933687511 0.503841979608880 0.607373989348916 C6 C 0.483708567621600 0.545582928974712 0.606037165437987 H6 H 0.482861399748079 0.698899687429957 0.671117956852307 C7 C 0.428154904365060 0.460285939192725 0.557140234609054 H7 H 0.383623163937664 0.546230090980084 0.583660054272507 C8 C 0.272155426933651 0.273869561918519 0.334031003034089 C9 C 0.270659749116544 0.105648942944196 0.240619649735667 C10 C 0.214380568383028 0.018237480801887 0.194767129886624 H10 H 0.214725689490677 -0.109958324013085 0.122088858797445 C11 C 0.158135059292434 0.101141688017989 0.241757517914888 H11 H 0.113928291920371 0.033418425809056 0.206802815346431 C12 C 0.157775306486889 0.274635005038826 0.332185350287363 H12 H 0.113946362611710 0.342977585757702 0.368291378898253 C13 C 0.214468264495144 0.359131982516370 0.377308126436677 N1 N 0.329426119921083 0.352316166646628 0.382683549732678 H1N H 0.339567724282125 0.561665348651094 0.392469561784659 O1 O 0.354476823690953 -0.093987884978833 0.430734147146719 Cl1 Cl 0.489489947773706 -0.085691219120258 0.333429815004470 Cl2 Cl 0.340315241367094 0.008536100585685 0.179757383868569 Cl3 Cl 0.213219163068438 0.572093597742091 0.490430865713496 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2157_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.507049247987846 _cell_length_b 6.014526438177707 _cell_length_c 17.269094223954994 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.864816204855416 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.270468511761330 0.167646879173352 0.609060949160176 O1 O 0.258085881807745 0.187755422148064 0.382380009112742 O2 O 0.177945052684624 0.177723470893860 0.656730464127007 C1 C 0.244620401788331 0.237080971225655 0.511464023595310 C2 C 0.189109599110778 0.415296418724146 0.473789917205622 C3 C 0.130688566449594 0.597832980245444 0.496641317120158 C4 C 0.091482258473989 0.730436518312100 0.437248632782433 H4 H 0.045264887465366 0.871282922994721 0.453415854679252 C5 C 0.106675827899643 0.692023372924056 0.357797343780520 C6 C 0.162624919605242 0.508100850176598 0.335171263141904 H6 H 0.173838856125090 0.466874560557372 0.274454883491815 C7 C 0.201140024465451 0.376467975617019 0.394213634833926 C8 C 0.282977041016079 0.105115559672698 0.454235342595594 C9 C 0.345007220721591 0.406292538663173 0.636384770127528 C10 C 0.316444043929760 0.536991913708188 0.698737109844437 H10 H 0.246567421684112 0.502924736487518 0.726956841218725 C11 C 0.378644063314824 0.709394114863622 0.723557986952827 H11 H 0.356216152839341 0.814996659777867 0.771412472809200 C12 C 0.469218969084706 0.745547131660953 0.687691629344701 H12 H 0.518057566975243 0.877790840085049 0.708119460605521 C13 C 0.497643301788218 0.610120102463592 0.626081611390376 H13 H 0.568841900730078 0.635786331217976 0.598735143823963 C14 C 0.435340869921396 0.440422438849017 0.599962990776016 H14 H 0.456721292494426 0.335512554894722 0.551576491162728 C15 C 0.110582710674345 0.651280665051259 0.579662600802151 H15A H 0.172721145755105 0.742471531059653 0.606577608570277 H15B H 0.099730664722696 0.500070404309306 0.613877048513601 H15C H 0.044797143236818 0.756824432086739 0.584329356037990 C16 C 0.061715935703472 0.846031223234854 0.298424015264888 H16A H 0.072186338650560 0.783512217493728 0.239601881124446 H16B H 0.095070152067468 1.012396812421072 0.302105151553626 H16C H -0.017987733335997 0.865723593190441 0.307865389863878 C17 C 0.345349482925637 -0.096957977371762 0.454697776710721 H17A H 0.355891682115346 -0.159237809864847 0.513783111409792 H17B H 0.418379252707393 -0.061983463719220 0.430136951583001 H17C H 0.310157122961574 -0.227278046335413 0.419292062237368 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2159_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 3.842112938612852 _cell_length_b 28.408104931802136 _cell_length_c 11.604793757953297 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.031366471265358 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408888741982619 0.154878419774433 -0.116451279252247 C2 C 0.283919812656995 0.134274033652894 -0.017696972365807 H2 H 0.188056104266237 0.155761224813263 0.051104781736597 C3 C 0.275984605200648 0.085381255190973 -0.012647537142949 C4 C 0.383092590388471 0.057031740704006 -0.102074601350957 H4 H 0.371890036346700 0.018933618208084 -0.096669889488121 C5 C 0.504040738654639 0.079261465844013 -0.199024732881184 C6 C 0.520809698103453 0.128095143286556 -0.208027492283371 H6 H 0.619921682021902 0.145107835232581 -0.283501681055779 C7 C 0.548305232323642 0.231991239780113 -0.043819777665206 C8 C 0.484639386555263 0.282163327712791 -0.068051561071461 C9 C 0.328627685734643 0.298474256317479 -0.172465905553575 H9 H 0.252287804817964 0.274023114558158 -0.241236402061969 C10 C 0.274085347653996 0.346467146104685 -0.188952186379299 H10 H 0.152215994969917 0.358798988797011 -0.270273818564619 C11 C 0.370921033886435 0.379079525269303 -0.102602272799606 C12 C 0.530693815552398 0.362332444610289 0.001161480619911 H12 H 0.610125439685911 0.387354712706602 0.068678663076243 C13 C 0.587293397137958 0.314613236473632 0.018499315720307 H13 H 0.710590514893614 0.301487808045762 0.098795709643481 C14 C 0.305407076869954 0.430754780564307 -0.119473582626599 H14A H 0.551129199091068 0.450442995009228 -0.121310871302545 H14B H 0.163334868975778 0.445208824610302 -0.047859377580148 H14C H 0.153846301691270 0.437801598663540 -0.200102955448484 O1 O 0.405349875164923 0.203419821441276 -0.131436378654669 O2 O 0.708083180503498 0.216067740205507 0.041148298770722 Cl1 Cl 0.127911730315637 0.058475334850709 0.109989395666894 Cl2 Cl 0.638629413142421 0.044616944268254 -0.311742839844814 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2161_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.695417576060528 _cell_length_b 9.475935932280407 _cell_length_c 11.280795538290507 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 104.411064700173625 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535184698756630 0.219553305097115 0.465427078495939 C2 C 0.551585371700760 0.106670937377077 0.391351499042845 C3 C 0.460166511446618 0.078345255415542 0.287762730108363 H3 H 0.469394015474884 -0.009556556202617 0.228488211882111 C4 C 0.357393714244431 0.159557421742249 0.260191159735734 H4 H 0.288025103180340 0.134608803325695 0.178940367326678 C5 C 0.344292196247397 0.271484394902656 0.336173297927371 H5 H 0.264415990578524 0.335412839455861 0.315178078370858 C6 C 0.434038386292275 0.302151404866813 0.440255397739205 H6 H 0.424671388711746 0.387742116165790 0.501334880102844 C7 C 0.709288536590831 0.337495526038220 0.578704866194090 C8 C 0.806498346656582 0.321500794146820 0.690477121247847 C9 C 0.808571658788126 0.210543232646024 0.773054018163541 H9 H 0.736038057376630 0.135626564754959 0.757517241588950 C10 C 0.902547705350220 0.197684265740858 0.875972698127740 H10 H 0.901639767549631 0.112065512937764 0.940099432731252 C11 C 0.996243150203258 0.294180546247373 0.899897709210078 C12 C 0.993522058254736 0.405036533991682 0.816334824248025 H12 H 1.065309124944736 0.481671367993628 0.832731597867439 C13 C 0.900164523104499 0.418537704170406 0.713097752945769 H13 H 0.898504691280012 0.504803781511749 0.648929391356213 C14 C 0.661914429617390 0.019618358703339 0.424488657123032 H14A H 0.675697055053821 -0.023760451076759 0.517200805206772 H14B H 0.740096647661276 0.083213065558342 0.422780326422387 H14C H 0.656654602806765 -0.068070473980401 0.360354739147211 C15 C 1.096443492423166 0.279115610386068 1.011859295203913 H15A H 1.178880002043017 0.251630179213232 0.987197112860621 H15B H 1.077965367628627 0.197039211134557 1.072979340390648 H15C H 1.112769223955569 0.378397233037687 1.063383581508071 O1 O 0.622693783647256 0.239457046184882 0.574952047593832 O2 O 0.705945059766842 0.425143786436466 0.498161271280666 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_bx2162_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.598739725794550 _cell_length_b 10.580320408465990 _cell_length_c 10.877393850202822 _cell_angle_alpha 101.495320452679408 _cell_angle_beta 93.039800169746400 _cell_angle_gamma 98.223623011391851 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242419127679056 0.018258934715999 0.164673138689667 H1 H 0.330141106468471 0.022537673215064 0.086779396356899 C2 C 0.363310431261504 -0.001826875865700 0.278081190965156 H2 H 0.427974898190275 -0.087241405956864 0.244974949523694 C3 C 0.264418911239127 -0.019107129663829 0.395981488546825 H3A H 0.151708050219607 -0.099353910748212 0.369001989474671 H3B H 0.356656081870318 -0.051359433653360 0.460114191075376 C4 C 0.198891657543386 0.104139283088170 0.465882950413796 H4A H 0.167177155327457 0.090124594833177 0.560197247208126 H4B H 0.075188966881123 0.116595436150707 0.416618713498498 C5 C 0.336934719609246 0.227849562494010 0.478972574383690 H5A H 0.276371849588249 0.315602297533932 0.511184768660628 H5B H 0.443987524924541 0.229368043692369 0.551708867776573 C6 C 0.426949587750224 0.239928940957737 0.356636865741367 H6 H 0.534777764012865 0.323850597130175 0.376088665246829 C7 C 0.299983252016005 0.255592046338523 0.244537337208887 H7 H 0.388687735489254 0.272853572367550 0.169892262728229 C8 C 0.505877722467787 0.117137701095351 0.314182493891561 C9 C 0.095983625158772 -0.097894261841476 0.121744513213171 C10 C -0.076327849858414 -0.094862168633083 0.161514369103260 H10 H -0.105750108495951 -0.005543790593400 0.220068527086725 C11 C -0.209881239004463 -0.203350534279538 0.127550247418715 H11 H -0.341758079274894 -0.197892000006019 0.160568527600120 C12 C -0.174827334398565 -0.318099442053273 0.051623881477508 H12 H -0.278707680717991 -0.403053406723335 0.024035470126927 C13 C -0.005634891315829 -0.323454032555071 0.009287389402928 H13 H 0.024302777635363 -0.410897914566743 -0.051900902814359 C14 C 0.127133518109550 -0.214491380774246 0.044668229636697 C15 C 0.208840260993151 0.374478341576622 0.278502245795376 C16 C 0.293125028599806 0.499489558335124 0.271318963737660 C17 C 0.208075167904266 0.608884475316903 0.297921036137401 H17 H 0.277480090982184 0.703318707473651 0.288735461340982 C18 C 0.034148481059981 0.595154951595489 0.333526928452480 H18 H -0.032931307400538 0.680360676846108 0.353283913121273 C19 C -0.052260132195653 0.472378181826095 0.342463706598479 H19 H -0.188038759641067 0.460430144449946 0.370274244277885 C20 C 0.034124076276925 0.363801451995283 0.315224342231471 H20 H -0.036419231194922 0.267977410852327 0.319690496545670 Cl1 Cl 0.336727547184119 -0.228578763337717 -0.010408040765024 Cl2 Cl 0.509429944921410 0.521976911370104 0.223492674467377 N1 N 0.167493521219994 0.138277056405634 0.201515358736784 O1 O 0.666640146657554 0.113760569185020 0.310888112901818 H1A H 0.086361146372588 0.151156408922261 0.128572162414021 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2620_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 11.187162311972296 _cell_length_b 7.420310574051399 _cell_length_c 25.143200688710667 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O2 O 0.392792861656004 0.115767452703542 0.063852943176037 O1 O 0.099111351185994 0.065109918195565 0.384481543392650 H1 H 0.021776595833744 0.101394206210838 0.400904634256181 O3 O 0.324207021767995 0.351150046957137 0.013510189706918 N1 N 0.229803208757099 0.217361536630793 0.140106053568452 N2 N 0.234561118565932 0.294275749867644 0.090664832711089 H2A H 0.183506634797888 0.407098052958784 0.081628636260504 C4 C 0.219207684253409 0.110462577746289 0.250781751371350 H4 H 0.298383747685170 0.070101706504372 0.228823502099139 C6 C 0.130202062078631 0.211705922951918 0.224820553175596 C1 C 0.106468670925347 0.117279381504149 0.332734893176447 C3 C 0.017355552702388 0.219633606422232 0.307685371496905 H3 H -0.062481826766251 0.259202895846009 0.329579919728511 C7 C 0.141863199746697 0.269140890722323 0.169903212805086 H7 H 0.073992737138044 0.363331545335524 0.154955650075511 C2 C 0.207815890344598 0.063097432953228 0.303755263910602 H2 H 0.276463592506264 -0.017053930583050 0.323213606700161 C5 C 0.029564790085636 0.265260021780172 0.254321947453842 H5 H -0.040557255627862 0.343883180734099 0.235211079727501 C8 C 0.322518938296622 0.244468380928170 0.056717372343073 C9 C 0.403826354533028 0.295169868067013 -0.029802507824767 H9A H 0.494008909947145 0.276141865710225 -0.013639834820279 H9B H 0.371919763473173 0.165395156943496 -0.045018075293214 C10 C 0.398746024031227 0.440998369487358 -0.071578068563919 H10A H 0.455627117375893 0.402942789289665 -0.105295205271361 H10B H 0.430695398752386 0.570313995694239 -0.056013024930664 H10C H 0.307170790670551 0.458529049438822 -0.086033641446008 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2623_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 5.730137983688959 _cell_length_b 17.455090757990412 _cell_length_c 13.204634931536940 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 110.374292017959405 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.201706269554525 0.098190730894185 0.039590636833233 N2 N 0.412464402465177 0.099179945261003 0.259033093752678 H2 H 0.379669766520587 0.078897332166697 0.326839910136610 O2 O -0.337770939382246 -0.062414313666700 0.167808667522122 O1 O 0.177602762926586 0.026316049401962 0.370010931271799 N1 N 0.062349935074177 0.024867409539467 0.183326508004604 H1 H -0.058973489728768 0.002268403549159 0.112993847995524 C7 C 0.616421563367884 0.148897125658362 0.278336162441803 C2 C 0.236551700572266 0.074896687701283 0.166967921675078 C1 C 0.034183173850533 0.004564448435813 0.279651791550475 C12 C 0.711230855378946 0.172743524457416 0.198786293575358 H12 H 0.621781400109881 0.153268711466284 0.116236933010473 C3 C -0.176426355213389 -0.044905243552198 0.269921196669697 C8 C 0.733914664102586 0.172569523591736 0.386995467352652 C9 C 0.939784751399590 0.221084906476798 0.411150089959636 H9 H 1.029675242383819 0.240560806427368 0.494112720065455 C4 C -0.253319516833564 -0.080137492272554 0.346073017897114 H4 H -0.165621125188524 -0.075146269762223 0.432947025743956 C10 C 1.033600460016444 0.245298083291955 0.332199881907467 H10 H 1.195486404838485 0.282750407228154 0.353727098280359 C11 C 0.919732348755833 0.220190810449189 0.226316338671967 H11 H 0.995538785030645 0.236492812977748 0.164406215347376 C13 C 0.643288841217479 0.145822807035640 0.474904583920589 H13A H 0.751716439342467 0.173167612109666 0.551381668776300 H13B H 0.662700025445509 0.083482594589048 0.487520955571074 H13C H 0.446044934018178 0.159677384180774 0.457347273713347 C6 C -0.515103093730247 -0.109546289956237 0.180344476010862 H6 H -0.661119532288781 -0.127125673538852 0.106640934305356 C5 C -0.470871903587802 -0.122311803042997 0.287774296300300 H5 H -0.582477855452846 -0.157987962536630 0.320139725119245 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2624_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.731035185230093 _cell_length_b 5.905206227368645 _cell_length_c 13.228297246429474 _cell_angle_alpha 94.579095804150398 _cell_angle_beta 96.644328646369900 _cell_angle_gamma 97.319135648944027 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.389207608578290 0.267278159857055 0.071408942710456 C1 C 0.038949763695748 0.769131298626995 0.197386080535736 N2 N 0.131041552827069 0.763700603406060 0.095718553071001 H9A H -0.048975718270075 0.741754008225295 0.037752330978068 H9B H 0.252652775983441 0.631582221906414 0.082953805157267 H9C H 0.250719501787924 0.922293304265440 0.085239041495927 C3 C -0.216464876646859 0.936217712355099 0.323629155379898 C7 C -0.392297888288441 1.098631589944761 0.356853838643657 C6 C 0.130375727201156 0.615530039980392 0.264516364211813 H6A H 0.265649944997851 0.490186913971581 0.240748107211487 N1 N -0.534842187280059 1.228319070580979 0.388095206611918 C4 C -0.127481916664290 0.781900411243514 0.392295447630640 H4A H -0.199255540385672 0.786910327343277 0.467594709082774 C2 C -0.132943218349333 0.931869404233452 0.225126721164207 H2A H -0.201281602303227 1.053479082223907 0.172721276600260 C5 C 0.047179221284159 0.623796371396162 0.362263665632360 H5A H 0.123686871944069 0.505275628063172 0.414299631851233 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2625_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.393193230786622 _cell_length_b 18.167537058510288 _cell_length_c 15.491289789266878 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 110.558798019986284 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.044662196779534 0.383867922151513 0.371390883367352 S2 S 0.421405528095479 0.319204176725377 0.713953877902958 S3 S 0.167137015768791 0.378009827239458 0.897828048077876 S4 S -0.188977927614183 0.292829961555464 0.545645326141909 O1 O 0.062753511977956 0.345469667311991 0.470224247286078 O2 O -0.016814138005421 0.450798886629447 0.364976807716246 O3 O 0.004221254620492 0.324311429038169 0.306863621254819 O4 O 0.300566603412361 0.346175562039491 0.656211959064686 O5 O 0.483744213409924 0.385240786272776 0.720408199660270 O6 O 0.420664592917246 0.282200253569119 0.796659333377387 O7 O 0.149975662066635 0.341044266566815 0.798391346077935 O8 O 0.243098342132783 0.437885459737819 0.912599266656018 O9 O 0.190613899381465 0.315624240645311 0.959450228378389 O10 O -0.075701299601441 0.330718636670340 0.604812466732759 O11 O -0.262850432532688 0.353844144821557 0.527506263503965 O12 O -0.176057770298400 0.252138292398161 0.469810992137224 C1 C 0.113217979399518 0.341441428488161 0.634865923924816 C2 C 0.088805452904517 0.392731298428867 0.551048173315845 H2B H 0.020928176795853 0.428645077164866 0.544538649867765 H2C H 0.159029187145300 0.426310807454785 0.556737371740225 C3 C 0.213164173833223 0.295069794630085 0.646511717086953 H3B H 0.233210242186430 0.261011052366053 0.708736726164348 H3C H 0.201725393309769 0.260584583304699 0.585668696728055 C4 C 0.129939813719462 0.390248141559643 0.719681719851011 H4A H 0.198842616785450 0.426602697391676 0.732007630456627 H4B H 0.058668200650230 0.423425980390687 0.711075442055059 C5 C 0.020965306548739 0.287180071221306 0.621598394233456 H5B H 0.010589289111295 0.251946124426977 0.561654006384372 H5C H 0.034157759342368 0.253728664108974 0.683589909712884 C6 C 0.174186635047318 0.407020494850478 0.376402958169867 C7 C 0.207744363599014 0.480266338736838 0.386603619594134 H7A H 0.154937836787384 0.523912561679841 0.392400315368169 C8 C 0.310187368753648 0.496670341874299 0.388682933939654 H8B H 0.336455818954577 0.553739790160282 0.397194639389758 C9 C 0.379108122435048 0.441213479124839 0.380858923535783 C10 C 0.342953855022222 0.368026951965906 0.370838333503746 H10A H 0.395067920868263 0.323906910829080 0.364856124629923 C11 C 0.241290676413717 0.350304405257305 0.368772173091845 H11B H 0.214605519727740 0.293360886626040 0.362640958206714 C12 C 0.488993036675471 0.458883334399613 0.382022837410891 H12B H 0.515862341682427 0.513246813761876 0.411420896927044 H12C H 0.490757306315276 0.459677008368675 0.311625620739217 H12D H 0.547326509097452 0.417683848646709 0.420967625514900 C13 C 0.450533368601436 0.254573940211843 0.641724950639104 C14 C 0.487879930722349 0.279236771738292 0.573303736190697 H14A H 0.499227420900530 0.337760765805325 0.565330693842040 C15 C 0.512196509683933 0.227839287343093 0.517242207246560 H15A H 0.542211835943120 0.246490009473300 0.464214243939559 C16 C 0.499446016144264 0.152247764420509 0.527960230794270 C17 C 0.461969772579863 0.129099502641150 0.597480724676192 H17A H 0.452508735836746 0.070501084309955 0.607260690783599 C18 C 0.437398703179493 0.179500945219975 0.654449347963638 H18A H 0.409797203441361 0.161306163579621 0.709112400524050 C19 C 0.524894422652753 0.097233390257003 0.466480039446741 H19A H 0.571622271037248 0.051216365211733 0.506549658397558 H19B H 0.569294603956573 0.122418820952332 0.426831293482224 H19C H 0.450755393163229 0.074539858364107 0.417031866309471 C20 C 0.040828669145933 0.414513866838796 0.885600929536121 C21 C -0.040443098861387 0.366554697736276 0.886717770799792 H21A H -0.026917779131945 0.307408975437307 0.893635941338716 C22 C -0.139331039843649 0.395996540533714 0.878098042712863 H22A H -0.202435659714430 0.358852070487173 0.879649511254829 C23 C -0.158850592668362 0.472011650226694 0.868257717252820 C24 C -0.076081097209145 0.518503825171101 0.866588179209236 H24A H -0.089733616685508 0.577634527010356 0.858247205569443 C25 C 0.023540838575209 0.490351135467033 0.875071009302241 H25A H 0.087130718982193 0.526743591553797 0.873370024451990 C26 C -0.265519003830451 0.502406716335343 0.861456210130239 H26A H -0.278261851997821 0.557074276273850 0.829569101680432 H26B H -0.270538791640137 0.508208779570565 0.930487181929808 H26C H -0.330683313022502 0.466069461678331 0.821195073318436 C27 C -0.214289093986532 0.230962825196294 0.622402113698202 C28 C -0.210825807110346 0.155387289761259 0.607638459329807 H28A H -0.190263912032947 0.135253053597237 0.549858995653992 C29 C -0.236291953307085 0.107241080272019 0.666506155007150 H29A H -0.236140550805756 0.048232473187209 0.654328500880705 C30 C -0.264000268147764 0.133336598282363 0.740154498110731 C31 C -0.267118208622778 0.209565465134226 0.753044962163750 H31A H -0.288553697279843 0.230449144091823 0.809988339348163 C32 C -0.242627215807341 0.258627672490611 0.694719892372559 H32A H -0.246464444448948 0.317737508670992 0.704313514785109 C33 C -0.287639005014094 0.080494995930680 0.804824826199541 H33A H -0.336771388649744 0.034171766879134 0.767743859426385 H33B H -0.327912869037551 0.107579020040986 0.846527721501986 H33C H -0.212582276477156 0.057552125872855 0.852592378871132 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2626_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 12.188547777101862 _cell_length_b 14.419532529975680 _cell_length_c 16.543064674411550 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 107.564263629371766 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1A S 0.301378221808193 0.344247355997197 0.210650357885678 O1A O 0.297103340719500 0.519326783032795 0.118522635409711 O2A O -0.286265856508780 0.766101610726074 -0.017622553792448 O3A O -0.227273134974903 0.909433805630695 -0.089099093745857 C1A C 0.220704079594160 0.266011015168463 0.245793808173400 H1AA H 0.261125991172265 0.205209011423144 0.281039531410794 C2A C 0.106332366485797 0.291033226588137 0.223702275768370 H2AA H 0.040442564954459 0.250161819996949 0.238963808272409 C3A C 0.084488910120587 0.375178043532690 0.178102876470738 H3AA H -0.000491581581324 0.405895096345361 0.154484857750861 C4A C 0.182482824039137 0.413823592525441 0.165856088643927 C5A C 0.199395126535554 0.500174962895190 0.124789081270427 C6A C 0.100563169867855 0.562138519526978 0.093933406977858 H6AA H 0.018202975956061 0.539945902745415 0.100253958928653 C7A C 0.112201430121680 0.645753099268015 0.059493321578101 H7AA H 0.198188764478877 0.662402926399184 0.055935490384215 C8A C 0.025004764895319 0.715140917139855 0.025995940522705 C9A C 0.055865191095336 0.795548791958061 -0.009898390457917 H9AA H 0.144739026956565 0.804570018819655 -0.009501618022824 C10A C -0.025611991025650 0.862555990542308 -0.047901921498002 H10A H 0.000073365191667 0.923153797720305 -0.076901126194495 C11A C -0.140358486609103 0.850310472179551 -0.051042608615497 C12A C -0.172862607367485 0.770549240399086 -0.012697579623744 C13A C -0.090894813882805 0.704389723219158 0.024993151914122 H13A H -0.116373149041944 0.643266536641942 0.053410174975648 C14A C -0.325080273457609 0.682128570552990 0.011725280938171 H14A H -0.417769189434936 0.691253801496128 -0.000540855891570 H14B H -0.282591088466095 0.670806930481581 0.079657159471658 H14C H -0.309348814966112 0.622010662303060 -0.024088793875081 C15A C -0.198969724429267 0.989036694380933 -0.131252244203169 H15A H -0.279997281248046 1.026056948373415 -0.158409711646261 H15B H -0.163122636067200 0.967479542441300 -0.181727774277544 H15C H -0.137208566684319 1.034221132802233 -0.086312309548255 S1B S 0.371125956917369 0.389704584304814 0.721717742205787 O1B O 0.165820687964285 0.302234665803643 0.599999813981603 O2B O -0.100996859244835 0.604422083745285 0.209735369752530 O3B O -0.250245649251923 0.487079951052781 0.120321302688482 C1B C 0.457195614628356 0.485911887560352 0.741488606583992 H1BA H 0.533205338940620 0.488376867226821 0.796883040576668 C2B C 0.418883122639363 0.552305813443845 0.679210561923939 H2BA H 0.461823354393854 0.618319518311945 0.679417372284943 C3B C 0.318947174200844 0.524458123325125 0.615150669481709 H3BA H 0.274450970030998 0.567481814376861 0.561478189862825 C4B C 0.282114914338883 0.436350358780715 0.628438924193045 C5B C 0.185640011496294 0.381451776087423 0.576202807805318 C6B C 0.117513744699699 0.422853387791306 0.496247074995780 H6BA H 0.139076156273845 0.492918931138641 0.481956488799312 C7B C 0.030593220790001 0.375360538329117 0.441131806606039 H7BA H 0.014559505279437 0.305351531831828 0.460168443021448 C8B C -0.042683219296672 0.406067019718013 0.359813289358955 C9B C -0.126629998332265 0.345083996105717 0.311346463729926 H9BA H -0.135543260683301 0.276722368057910 0.336562305660243 C10B C -0.198140427401174 0.369545321771321 0.231402500154364 H10B H -0.260280535589613 0.319671876074069 0.194587698642028 C11B C -0.187436024873936 0.456875242200179 0.198205350977278 C12B C -0.104188008965319 0.520643082949159 0.247129809877790 C13B C -0.033052618134722 0.494934197764673 0.326273347945841 H13B H 0.029833699184426 0.544060351793830 0.363328388505418 C14B C -0.019815033106875 0.671241738438288 0.257682713838879 H14D H -0.029037137910875 0.731216132138346 0.215749461653373 H14E H 0.068597842548345 0.644435366951468 0.273874774976596 H14F H -0.040165996732584 0.690910073436952 0.315671870368306 C15B C -0.339158121609342 0.426565090969231 0.070698794810297 H15D H -0.372263700797922 0.460136056714203 0.008885383341403 H15E H -0.407151580308533 0.418603270716171 0.101283717763290 H15F H -0.305052048126317 0.357851605553262 0.062876019583599 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2627_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.659657292800318 _cell_length_b 9.408165268634516 _cell_length_c 14.397903158580791 _cell_angle_alpha 104.294322719821437 _cell_angle_beta 94.736456811876465 _cell_angle_gamma 110.289336718219573 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.790450774920599 -0.431988812692845 -0.061941692810953 Cl1 Cl 0.437663311800458 -0.069384364546556 0.212558709866403 Cl2 Cl 0.416045266117406 -0.341383626638688 -0.175232285384248 N1 N 0.965773409313257 -0.323098137607698 0.215957939808891 N2 N 0.950972809092308 -0.392690186104512 0.118644618422926 H2A H 1.027687392305143 -0.453526421024376 0.095532168044486 N3 N 0.773537905437336 -0.279494124817737 0.127928920199026 N4 N 0.656651735243412 -0.213576484797953 0.118249865202109 C1 C 0.942199900229290 0.023074335371462 0.323118199490875 C2 C 1.108577713725261 0.067990639057527 0.309661885221716 H2B H 1.163383385445539 -0.021206914324611 0.291168810972947 C3 C 1.204768903430450 0.225337911726394 0.317537487423202 H3A H 1.332923306567014 0.256109319567805 0.304595398206536 C4 C 1.138719101507675 0.343524988704974 0.339383034157230 C5 C 0.973489141386186 0.298619533529260 0.355838174253326 H5A H 0.917503552695884 0.387285944539992 0.372344446449372 C6 C 0.876905927822744 0.141198712331163 0.347563658527084 H6A H 0.747238027516201 0.108936298450513 0.357670357846556 C7 C 0.834195272967340 -0.150109220031469 0.310910929135394 H7A H 0.702666745709587 -0.162353316523154 0.298628822617429 C8 C 0.858366203159712 -0.253294522104666 0.220749414488472 C9 C 0.836511176648393 -0.370133229327795 0.060429079916224 C10 C 0.554307342525224 -0.264853755418807 0.035930027407122 H10A H 0.562754510667546 -0.354953727535138 -0.025603128797977 C11 C 0.426185207861646 -0.202539375576611 0.017879566867730 C12 C 0.365021304507117 -0.113866072921489 0.089135830290725 C13 C 0.239536406864655 -0.061633735375222 0.064409715226455 H13A H 0.198087389895362 0.007074454182071 0.122144974024947 C14 C 0.169854059821752 -0.097460502160631 -0.033040084565966 H14A H 0.072061285084982 -0.057041849038100 -0.053037165967383 C15 C 0.225008889354584 -0.184625918971912 -0.106004954673191 H15A H 0.172152515006513 -0.211973432431617 -0.182302334296187 C16 C 0.350298897290658 -0.235360629201961 -0.080257822660830 C17 C 1.238241492873893 0.511528298385544 0.341116565131243 H17A H 1.174354767778887 0.539761874689452 0.282982416715403 H17B H 1.361982231763498 0.520288568184117 0.323458093378897 C18 C 1.262213400060504 0.639387269109056 0.437672282405493 H18A H 1.137070995481367 0.624593240643727 0.455185411681972 C19 C 1.340459189621197 0.804273846232671 0.424747882283612 H19A H 1.352032177179088 0.897582200671734 0.491153843773143 H19B H 1.265147039622860 0.816651078494401 0.364408761721342 H19C H 1.467022679394299 0.825475181654610 0.408326510376802 C20 C 1.367068406330388 0.621920351777080 0.521740105601886 H20A H 1.378528901649249 0.709615198050761 0.591042609045131 H20B H 1.494501156725060 0.639928740246882 0.508129420432920 H20C H 1.312084974443670 0.503490476449270 0.531232649583355 C21 C 0.869399093282432 -0.202364124409734 0.400678207597517 H21A H 0.789209116159380 -0.326802866187066 0.389425039820922 H21B H 0.844697616168159 -0.129197935951001 0.465127412862308 H21C H 1.000071392391813 -0.190472662489732 0.415515271372829 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2629_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.885369199848119 _cell_length_b 7.802635841958004 _cell_length_c 11.614472511631535 _cell_angle_alpha 81.655345582206294 _cell_angle_beta 88.090499330835698 _cell_angle_gamma 68.286890784491789 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 1.078206785725756 0.012224304041962 0.771784824751663 S1 S 0.128501726529127 0.372100430041958 0.180669401561004 N1 N 0.530615360432597 0.494142869683669 0.262672623553626 N2 N 0.398518568664213 0.568858815020707 0.167618621149551 N3 N 0.184855927198343 0.640986527757838 0.022277777718934 N4 N 0.303892309242072 0.747855466186230 -0.003452697356056 C1 C 0.818356305889823 0.334368458576180 0.456502739023267 H1A H 0.858924740962144 0.425041162523487 0.387596307316616 C2 C 0.949066024282952 0.251606780362177 0.553782881214121 H2A H 1.090290364826537 0.280195753770750 0.563485419546971 C3 C 0.898676311117457 0.129832309508508 0.639275956677803 C4 C 0.717853124480114 0.092057388280725 0.629258152253515 H4A H 0.682316256110353 -0.005325833095679 0.695515171944544 C5 C 0.585859511527885 0.178835461900282 0.532723060449636 H5A H 0.442908993418256 0.151807057597531 0.524882685089657 C6 C 0.634226935878615 0.299406815331397 0.444854638564621 C7 C 0.490973258897948 0.382481513321508 0.345210108914771 H7A H 0.352478085808746 0.346002397479954 0.343093455823294 C8 C 0.235978955658391 0.527096528093329 0.124850340392410 C9 C 0.433476512621569 0.702935903045866 0.085682123392265 C10 C 0.596766578732949 0.778933720082783 0.100466025005309 H10A H 0.634589585466984 0.837839550097996 0.015398844087328 H10B H 0.737615787853051 0.668776932967082 0.141637569103150 H10C H 0.544254753428371 0.888286950368121 0.156776685673983 H1N3 H 0.075616203670716 0.642854166406964 -0.037962844878430 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2630_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 9.455985907457665 _cell_length_b 10.099498195255338 _cell_length_c 23.000028018118691 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189956514607014 0.204895403812710 0.108320602703494 C2 C 0.076255230820116 0.256026963984483 0.076826847075401 H2 H -0.031307361806385 0.226907659608841 0.087516732021785 C3 C 0.102489670066315 0.345020424473971 0.032011863566415 H3 H 0.015268102353043 0.385272898194356 0.006837995650520 C4 C 0.241493611604781 0.382713260440404 0.020199981060488 C5 C 0.355346154600119 0.330935638499447 0.051450959727620 H5 H 0.462662883776378 0.362696825121978 0.041817014854640 C6 C 0.329472087340640 0.240105547576892 0.095663500561127 H6 H 0.416194690819320 0.199999935812011 0.121140634330205 C7 C 0.279839308200026 0.262467992648936 0.246753049543929 C8 C 0.256205012124990 0.355194937271478 0.299317426216814 H8 H 0.169405129998398 0.424811976167665 0.291618054043015 N1 N 0.158958168889870 0.208784492949441 0.225471962958499 H1N H 0.059561980111071 0.232731056255267 0.242476535449016 O1 O 0.006896995681466 0.061071697978478 0.166437595876703 O2 O 0.265841487522434 0.006126879570199 0.175690555401516 O3 O 0.397928432733555 0.240425508438967 0.226275249764741 Cl1 Cl 0.272549329747659 0.497032854436526 -0.034732970443377 Cl2 Cl 0.411940594883437 0.445044507493897 0.313819078133522 Cl3 Cl 0.205856465175364 0.256722659492567 0.360977474117978 S1 S 0.153551452710898 0.101809573335968 0.168451344916614 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2631_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y-1/2,-z-1/2 7 x,-y,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 27.465259018205231 _cell_length_b 11.428095076110335 _cell_length_c 7.922685212480176 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.495429595175226 0.699989012626964 0.505651352597200 O1 O 0.366520278218821 1.027432955122230 0.577746954699474 N1 N 0.443525387031093 0.518942026183149 0.642654673194298 N2 N 0.399670298550908 0.491970782077431 0.711970813065678 N3 N 0.404902297422393 0.681508759401808 0.657709499820540 N4 N 0.389194781492361 0.795361520287880 0.631687322557870 C1 C 0.448777605743202 0.633384658149187 0.603351417448633 C2 C 0.375762410134890 0.592133375818356 0.720328097527257 C3 C 0.326037986013366 0.602602364687271 0.784500663675682 C4 C 0.306352646111516 0.507947251902319 0.875008524745301 H4A H 0.329168309067232 0.432154214951721 0.900280471765171 C5 C 0.258395295658901 0.511085417141237 0.931034345556708 H5A H 0.244082651563236 0.437711553968898 1.003186442028531 C6 C 0.228843052932021 0.607648382432547 0.896382643876545 H6A H 0.191155137176659 0.609014451194473 0.938770561188018 C7 C 0.248181908662616 0.701905366948332 0.806936026791377 H7A H 0.225673588000973 0.777761568101520 0.778224859725474 C8 C 0.296394821891754 0.700355539676303 0.752081354599603 H8A H 0.311048701008510 0.773870394935472 0.681760121857110 C9 C 0.418295031125049 0.875156028594541 0.690915795924843 H9A H 0.451074660571141 0.853431584292069 0.763381650189106 C10 C 0.407019091818736 0.995981398685585 0.670812518587797 C11 C 0.428172234552783 1.094975950176643 0.738343930896185 H11A H 0.459761331140178 1.098455723266855 0.820128464235330 C12 C 0.399484433422783 1.191627990035029 0.686092463856217 H12A H 0.404465767293878 1.283290292297436 0.717191819778911 C13 C 0.362969192487828 1.146143244587502 0.588597509357224 H13A H 0.333070191738746 1.185277986374607 0.519663508826093 H1N1 H 0.466830234083160 0.451609962132624 0.605545547488496 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2632_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 14.129547915348958 _cell_length_b 9.201022068659121 _cell_length_c 15.332004676024502 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 97.119788736631364 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br2 Br 0.550695077070633 0.803206550512089 0.977586954985193 Br1 Br 0.542611704106133 0.151468117884532 0.806350332011510 O2 O -0.133282565699526 0.521947591029219 0.556777080921408 O1 O -0.054817108667799 0.582382390751402 0.691559873591749 O3 O -0.006424240140848 0.285355654296782 0.960606328378935 O4 O -0.121167089477989 0.328369111267996 0.844162170882244 N2 N -0.002546877142312 0.398762437139616 0.605546906492871 H2A H -0.017495866695470 0.339823670773081 0.548037973096684 N4 N 0.012152373420937 0.459082928000589 0.855255512398214 H4A H -0.015956858549755 0.503072047113132 0.794924953048067 N3 N 0.100919456664663 0.496552688942998 0.892124189372623 N1 N 0.081852216344447 0.379547819675765 0.657568725386112 C8 C -0.062191128940939 0.508000731192869 0.623984564098713 C6 C 0.226947273720985 0.241550608340014 0.683556332422151 C7 C 0.131742308031476 0.268619451597749 0.638624231137345 H7 H 0.104889979687135 0.192968751239670 0.585960021468278 C16 C 0.139413459917668 0.605489105025840 0.856394410925305 H16 H 0.101078197199869 0.665484087007623 0.801044342554676 C14 C 0.271203678223277 0.782253795372264 0.856258420935871 H14 H 0.225497629556325 0.846933055445417 0.808566928842056 C3 C 0.273366406042633 0.112160860990711 0.665054465395803 H3 H 0.235755852418590 0.033184846624339 0.620655458538554 C17 C -0.035245005688988 0.351193148588852 0.892579194547616 C15 C 0.236013052342509 0.652390923941853 0.888282626203862 C18 C -0.179613317316641 0.217065167343007 0.877639117638279 H18A H -0.249399009414390 0.227920683291349 0.838519241136275 H18B H -0.185509806225819 0.235082795463282 0.947302272002827 H18C H -0.149567163212265 0.109270899654707 0.868078212196886 C4 C 0.368516077668759 0.313774261494174 0.780419199840775 H4 H 0.405724598250758 0.392013885983779 0.825419801326551 C2 C 0.366337181438740 0.083324256144849 0.702410477333925 H2 H 0.401710984426436 -0.016965857444726 0.687220738721201 C5 C 0.275799997796539 0.341113247323346 0.742443346100417 H5 H 0.240454052949359 0.441071327678733 0.757977777140787 C13 C 0.296480098913778 0.570514698445953 0.949588756363827 H13 H 0.270638032787759 0.468789255060537 0.974009050161703 C10 C 0.363773350366358 0.829231317931751 0.883918272279377 H10 H 0.390733337335862 0.929118861076852 0.858309923298055 C11 C 0.422102286616696 0.745131547800782 0.943988944233171 C1 C 0.413457396719851 0.185825029391011 0.758996936687205 C9 C -0.202500800364707 0.633835101473517 0.568335807583446 H9A H -0.254871270766934 0.625729216367518 0.509791679966492 H9B H -0.168281813119076 0.740891016903269 0.572071507827176 H9C H -0.236087369860728 0.614088433671774 0.627855730137531 C12 C 0.388784989916919 0.616539769269551 0.977900819352693 H12 H 0.434742053125110 0.551910166539418 1.025073684077871 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2634_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.258793615077556 _cell_length_b 16.981715031960888 _cell_length_c 17.396398839056463 _cell_angle_alpha 64.099733563137278 _cell_angle_beta 79.725328429790039 _cell_angle_gamma 78.746497152183323 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1A Br 1.466211602400779 -0.136192546371052 -0.024634008189480 S1A S 0.725400405307122 0.243341868166941 -0.217692617206166 O1A O 0.194972907908577 0.308472930664386 -0.055374649628583 N1A N 0.941345953915902 0.200784915681946 -0.069888260810009 N2A N 0.829209329774704 0.261624430848725 -0.089040325222956 N3A N 0.654957346204316 0.354163828585060 -0.137918325943301 N4A N 0.693295035990251 0.376365564785773 -0.078902902394964 N5A N 0.414509044851038 0.395393954625500 -0.160204422915065 C1A C 1.175865711594726 0.072701596441696 -0.025401576025206 H1AA H 1.152990291017729 0.117113937403369 0.006612394435231 C2A C 1.287497131298830 0.008873779834204 -0.007791162999177 H2AA H 1.352763655049891 0.002616688183977 0.037957964696924 C3A C 1.314498680699696 -0.047413822252743 -0.049644406864783 C4A C 1.232686511148744 -0.041315838614304 -0.108299849158004 H4AA H 1.255035169345475 -0.085823310304769 -0.140015354673139 C5A C 1.120919705880395 0.022582863873202 -0.124923274171913 H5AA H 1.055571420665690 0.027524512788152 -0.170251077169012 C6A C 1.090624569873537 0.080190639858957 -0.084001734261279 C7A C 0.970723992302293 0.144392258992477 -0.103770535278692 H7AA H 0.908037982335848 0.143196908277618 -0.147811763387681 C8A C 0.736295270451470 0.284824073760752 -0.148315059688077 C9A C 0.549505643485466 0.413595913321411 -0.191703016260350 H9AA H 0.558541506602824 0.479433611588921 -0.198073150343544 H9AB H 0.575596720017347 0.410569595905235 -0.254354126925639 C10A C 0.381264765821023 0.318330378815251 -0.166444372052464 H10A H 0.440091188178048 0.256378099512310 -0.126142591844651 H10B H 0.406459625276715 0.326404965161642 -0.233333487825882 C11A C 0.233112774506065 0.311300708092188 -0.140078327197206 H11A H 0.171819653378489 0.367326262597910 -0.186077654498959 H11B H 0.209298079002824 0.249844123662971 -0.137118040100720 C12A C 0.221451834659770 0.387620877883711 -0.054217329038939 H12A H 0.186158522944372 0.383625780770925 0.010529330435239 H12B H 0.163848322040882 0.445521474099717 -0.100875012272048 C13A C 0.369701323575592 0.395915825106203 -0.075710944807317 H13A H 0.388653483450296 0.458185191945478 -0.077300644681483 H13B H 0.424918933973457 0.341236162526663 -0.024554918209375 C14A C 0.798364136206444 0.319851083335189 -0.049736810271248 C15A C 0.878355282893992 0.317260111724265 0.015358171768509 H15A H 0.983216913538557 0.299386849223621 -0.005226290932588 C16A C 0.843715141087572 0.246493356446039 0.104552006745244 C17A C 0.943045831501467 0.180132274031049 0.147609429661272 H17A H 1.043668693489576 0.177298364915854 0.114816521627842 C18A C 0.914036668506817 0.117728550705800 0.231048181744599 H18A H 0.992953166651539 0.066184145248654 0.263050704933634 C19A C 0.785031790710917 0.119656092033168 0.274206272603893 C20A C 0.685564418809141 0.185799825341089 0.230411806388836 H20A H 0.583540073402217 0.188354357681867 0.261254660144024 C21A C 0.714285193973494 0.247893759439944 0.146737029585088 H21A H 0.634287461684430 0.297458636951690 0.113655945430520 C22A C 0.755675052167902 0.052690355738219 0.364961192405912 H22A H 0.788394224146871 -0.014423061559351 0.368400101734993 H22B H 0.646872725485751 0.057384224186816 0.382935955702489 C23A C 0.822498144722222 0.063440777379184 0.432030931454928 H23A H 0.931231929380685 0.058359504858489 0.413061249386506 C24A C 0.796250847482061 -0.011507606426247 0.520734341573078 H24A H 0.840761935162166 -0.004177389184378 0.569814302637367 H24B H 0.837522515787886 -0.076427288300531 0.521121275541467 H24C H 0.688223516591090 -0.011705980448398 0.540517912944610 C25A C 0.775991856657800 0.153888731598523 0.433808535611563 H25A H 0.794703103250270 0.207802041969177 0.370371755560033 H25B H 0.827458797771749 0.163024465620539 0.478821275236183 H25C H 0.667910733531641 0.162013596953494 0.453097322072040 C26A C 0.863046390287948 0.408307414493218 0.017198493270470 H26A H 0.896848447521594 0.458267929187291 -0.045604834021900 H26B H 0.923192107101581 0.404332449230983 0.065286583991375 H26C H 0.758556465448331 0.430200334986030 0.034204860065815 Br1B Br 0.502982738845666 0.642045796245081 0.643647106698584 S1B S 0.071078781719495 0.564598255202709 0.287093646829403 O1B O 0.349379115277382 0.261127384715732 0.210426317282337 N1B N 0.137040165274811 0.444875721925467 0.494713461163387 N2B N 0.079547327967373 0.419008906236709 0.445456425630908 N3B N 0.002186622119015 0.398784024180861 0.348979472212263 N4B N -0.012550128957664 0.323760605431359 0.423574119246260 N5B N 0.095360230793463 0.360422981824461 0.227707811789735 C1B C 0.364052662385697 0.601416108664683 0.455529937300904 H1BA H 0.372406185926111 0.630499476807218 0.385432210916254 C2B C 0.430117540913341 0.633415263426271 0.496983033887464 H2BA H 0.492009953182120 0.685831249794881 0.460466548919289 C3B C 0.415320219763099 0.596709652052322 0.586401894210569 C4B C 0.338711175982630 0.528094464798664 0.635214094845013 H4BA H 0.331045311515829 0.499621412078798 0.705243434424913 C5B C 0.274115740004449 0.496288956521057 0.592973811168162 H5BA H 0.213487289572182 0.442961005176689 0.629586482667453 C6B C 0.284908115999843 0.533158053031387 0.502645875686713 C7B C 0.218281998034878 0.503233499087055 0.455103144185744 H7BA H 0.238908428463383 0.532622681013741 0.385074195006110 C8B C 0.055137652811534 0.461243082271660 0.359009542523136 C9B C -0.017167176579952 0.401712710134324 0.265893865175047 H9BA H -0.105357760729787 0.369316569215853 0.276589001185628 H9BB H -0.036364494789340 0.472249147591717 0.223768628387272 C10B C 0.115053694897621 0.263584011460291 0.269973846162817 H10C H 0.021911880977270 0.239167076627079 0.272861593897209 H10D H 0.140561623413703 0.238733940071971 0.336536539596399 C11B C 0.226685751127479 0.228209641694017 0.218554445512605 H11C H 0.247064767605755 0.156187442303474 0.250934910974083 H11D H 0.198054832181825 0.246728917482103 0.153943872088478 C12B C 0.330792128506621 0.355574024390949 0.168193278959799 H12C H 0.307664239039099 0.376885290745628 0.101862653458848 H12D H 0.426323766962341 0.377050921208613 0.165474317044353 C13B C 0.220373279657666 0.395847705057573 0.216199200368991 H13C H 0.252909848493944 0.381564516356324 0.278957925146446 H13D H 0.204871379083362 0.467944920936434 0.180514518629927 C14B C 0.031859005195957 0.338009708220790 0.481857684975364 C15B C 0.031320630766500 0.277576715415749 0.575217196993479 H15B H -0.014060054411693 0.318076642595571 0.610773839386543 C16B C 0.172115526280522 0.240087755686526 0.601004367175367 C17B C 0.267982766041118 0.206434327643799 0.551246534776815 H17B H 0.243420568286650 0.209492757169047 0.491429611407715 C18B C 0.395821706341506 0.170508560167695 0.576417124417809 H18B H 0.469808506226232 0.145708055074875 0.536112927858829 C19B C 0.431812817304723 0.167183309644439 0.651812694905851 C20B C 0.334277617730616 0.199565210939338 0.702207679893713 H20B H 0.359785542664590 0.196516494110576 0.761741127504459 C21B C 0.206633138919125 0.235929275015500 0.677090237402776 H21B H 0.132800208054140 0.262779148175159 0.715928557821593 C22B C 0.570738234487403 0.130205783897885 0.678358404562933 H22C H 0.607897370694443 0.175995437813797 0.696006407191566 H22D H 0.638387186623794 0.125753609422814 0.623252740232661 C23B C 0.579867983035553 0.038413184525795 0.754560132804468 H23B H 0.515392169036058 0.045010233707732 0.809942616112467 C24B C 0.528653772994942 -0.028588680242337 0.734686035975293 H24D H 0.533794145405426 -0.093838511669974 0.788839495044134 H24E H 0.588080227360389 -0.035849973948895 0.678340041510944 H24F H 0.424450507455904 -0.007601276986082 0.720320676875563 C25B C 0.723431322047042 0.008169777856952 0.778405586348035 H25D H 0.731637655210064 -0.056565330418923 0.833500135359895 H25E H 0.758344628648338 0.055525907822910 0.794857870229523 H25F H 0.791386739114742 0.002212048715485 0.724032289993551 C26B C -0.053693133777965 0.203525116235471 0.599097961096983 H26D H -0.155398736048181 0.230673758002511 0.581288027540627 H26E H -0.059195584472499 0.163516767831448 0.668624696686871 H26F H -0.009507356228147 0.160622534500712 0.566302404582608 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2635_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.504808165895891 _cell_length_b 21.719727045945426 _cell_length_c 8.646074949165197 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 109.487533907070741 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.671746413612352 -0.006190902705865 0.554318249084739 H1 H 0.611407866106993 0.014144828567126 0.452341775330729 O2 O 0.440259270396909 -0.013660178844275 0.137503865666773 O3 O 0.325071755549602 0.063046645812821 -0.026322437110221 N1 N 0.564245071004448 0.075387420793402 0.345982673426682 N2 N 0.474545059699776 0.089129356871480 0.203404502184201 H2A H 0.453792230030021 0.134428408068862 0.167548281558207 C1 C 0.743201169610883 0.039471812374905 0.642555441729271 C2 C 0.835917647650912 0.024860156810608 0.790205519713755 H2 H 0.845924415429256 -0.022995721704717 0.829959105238666 C3 C 0.911290896165488 0.070837928470748 0.883572670952216 H3 H 0.982598724586118 0.058683163467635 0.998453138452531 C4 C 0.895581528096077 0.132269983419498 0.831792870781197 H4 H 0.954733152680953 0.168235269030957 0.904751836391002 C5 C 0.802959417554710 0.147360030495493 0.686597177518846 H5 H 0.787576589153751 0.194928372821855 0.645116235755604 C6 C 0.725505705617565 0.101809082624759 0.589198869638119 C7 C 0.630080944058047 0.118747045145687 0.437590419931883 H7A H 0.617206895425025 0.167614293059104 0.404880458009189 C8 C 0.414787002986768 0.041095558133626 0.106584063249883 C9 C 0.260184334338170 0.017333239535021 -0.149052761204421 H9A H 0.216348988357473 -0.015904154461804 -0.090590482624357 H9B H 0.328657746552710 -0.007034720121491 -0.188776837832074 C10 C 0.168023169090317 0.051559368876698 -0.288683197453249 H10A H 0.118308403280810 0.018500008894816 -0.383520426599168 H10B H 0.214035277076787 0.084364197714555 -0.345360999103064 H10C H 0.100178039186216 0.076167167419955 -0.248010504678751 O4 O 0.443481157025502 0.280209332496222 0.627729249255108 H4A H 0.493559634385087 0.247239845702141 0.707722799207198 O5 O 0.701211850876274 0.232652264351522 0.985108799179623 O6 O 0.748215550543772 0.140515179893693 1.121769966781982 N3 N 0.517067936127034 0.175852043398006 0.754841600228460 N4 N 0.592618673789223 0.144128758898753 0.883535137282864 H6 H 0.588743249457547 0.096688747138156 0.889843426618379 C11 C 0.358086289462983 0.249464345780720 0.504581340950304 C12 C 0.272727423512836 0.283054563554750 0.379807354415804 H12 H 0.276522779877417 0.333040692303235 0.385854380350339 C13 C 0.185650654206817 0.252600487180869 0.251177881375176 H13 H 0.120520502095967 0.279418606026261 0.153941242843461 C14 C 0.182439236715973 0.188202929640555 0.244908750511592 H14 H 0.115915029505625 0.164577540718367 0.142235148451452 C15 C 0.265557317986235 0.154554795912687 0.369806887760477 H15 H 0.264622695568110 0.104435833310284 0.368577422495965 C16 C 0.354202131934117 0.184025411825313 0.502212635418351 C17 C 0.436756272382179 0.147656922187500 0.633546078183862 H17 H 0.428433855554798 0.097407402975602 0.628613987072967 C18 C 0.682886813102989 0.177405934613616 0.996636071589774 C19 C 0.850686941575580 0.170661454909905 1.246382985618200 H19A H 0.812424737322947 0.201418241005714 1.318169818846518 H19B H 0.900935259184408 0.198795041144028 1.184231508521957 C20 C 0.931483989332092 0.121117917896240 1.350989385388166 H20A H 1.010228085331766 0.142688663181216 1.444082289097067 H20B H 0.967874657308964 0.090441521269470 1.277350965022913 H20C H 0.881299928675781 0.093683599958309 1.414324383553333 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2636_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z+1/2 4 -x,y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z-1/2 8 x,-y-1/2,z _cell_length_a 16.459515676912797 _cell_length_b 6.558096329202761 _cell_length_c 7.974720990343687 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.765090436598518 0.083701062877548 0.919821655236937 O2 O 0.824138738403019 0.250000000000000 0.712373196045923 N3 N 0.785469932562689 0.250000000000000 0.846557287353464 N1 N 0.689626079122970 0.250000000000000 0.236525479423118 N2 N 0.617869561241008 0.250000000000000 0.656219617520132 C1 C 0.587794244201671 0.250000000000000 0.523883890786551 C2 C 0.552343802127168 0.250000000000000 0.361219817054461 C3 C 0.467423772880055 0.250000000000000 0.342287121015044 H3 H 0.429309322792475 0.250000000000000 0.453603757063586 C4 C 0.433396566616765 0.250000000000000 0.182804904365121 H4 H 0.367814328999465 0.250000000000000 0.167542859211091 C5 C 0.483339906827812 0.250000000000000 0.041686642716936 H5 H 0.456331257710723 0.250000000000000 -0.082750130529372 C6 C 0.567737483428104 0.250000000000000 0.058438592928917 H6 H 0.606270430932534 0.250000000000000 -0.052537084902378 C7 C 0.601881151525907 0.250000000000000 0.217106078341127 H1A H 0.709043038756192 0.117938361967093 0.303283849903317 H1B H 0.717425532920056 0.250000000000000 0.119819338103106 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2637_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.486369228280358 _cell_length_b 6.923137620353505 _cell_length_c 33.954211272651563 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.382988124190745 0.509951803792960 0.566359517577622 O1 O -0.336343000153939 0.489570672046154 0.423417995926053 N1 N -0.043002978669550 0.461862032285760 0.385960664105001 N2 N -0.154659561094954 0.469500196037731 0.352009903822929 N3 N -0.440785546368995 0.482145868601037 0.169024696654576 C1 C -0.094454167505527 0.438385846785275 0.493038269397782 H1 H -0.253076899136201 0.388072509706133 0.494300437030188 C2 C 0.024493650627353 0.443025858989868 0.527120095860377 H2 H -0.038050900647457 0.391536559133536 0.554927174552757 C3 C 0.227466854677345 0.508997159776398 0.524622169712435 C4 C 0.312242447848930 0.569814644782287 0.489027676463274 H4 H 0.470452584086203 0.620434876853977 0.487391419382841 C5 C 0.192574059088917 0.560438839576901 0.455133150004334 H5 H 0.260871287951773 0.607804136832320 0.427574980195502 C6 C -0.011145867238300 0.493513060384861 0.456607747145584 C7 C -0.144336677192171 0.482056517242542 0.421000203039743 C8 C -0.058620797478823 0.427194936431394 0.319649250525342 H8 H 0.104308894829964 0.383618758001571 0.319584873285300 C9 C -0.161855901090764 0.438332086294509 0.281864536190740 C10 C -0.055912992910774 0.383907364579690 0.247568460329818 H10 H 0.101222346630837 0.329205243948993 0.249884929303907 C11 C -0.148071013853524 0.395011632738737 0.210745255170156 H11 H -0.061694148947962 0.346251213433066 0.185259258603165 C12 C -0.350909436747928 0.465374511152100 0.206318974860034 C13 C -0.457994987862718 0.519394240682452 0.240979499242613 H13 H -0.614882876731503 0.573556625065907 0.239372588394684 C14 C -0.366162882582642 0.504808854846634 0.277599106110553 H14 H -0.453159059971217 0.543856373042921 0.303838245240806 C15 C -0.666049069559469 0.476138747103099 0.166344436475783 H15A H -0.736357531909390 0.577330380267479 0.187009755916645 H15B H -0.725554154480021 0.329500045421346 0.171820763888671 H15C H -0.711176331048143 0.519660451843045 0.136609804948817 C16 C -0.339130248278966 0.380810607022557 0.136479739378817 H16A H -0.184075259703550 0.438697473677222 0.131466907793301 H16B H -0.429478059661012 0.404032559783935 0.109705833905544 H16C H -0.328715410676660 0.223998759469200 0.141759116217497 H1N1 H 0.112876080152458 0.424820529094943 0.384718731092447 O1W O 0.369355348946158 0.358188061867382 0.373354777641195 H1W1 H 0.409011140500354 0.249636141858661 0.356335822195762 H2W1 H 0.495498658653568 0.404468235738107 0.387336981217839 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2640_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 15.355801332083805 _cell_length_b 3.867207199908217 _cell_length_c 19.383595357243230 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.970297401302346 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.488887260640397 0.776966948371705 0.078323508168314 Cl2 Cl 0.722604667965884 -0.109950039694744 0.679464934951256 O1 O 0.592579565554145 0.338336131715653 0.360944925242986 O2 O 0.728261935054218 0.583020246439645 0.360907938393609 C1 C 0.572025935098551 0.448852650538339 0.293303955971178 C2 C 0.491713043007395 0.609731604101579 0.282452682861615 H2 H 0.449990066982771 0.656832724386404 0.325680013123936 C3 C 0.465147852923640 0.710034981029437 0.215961919398178 H3 H 0.402779924192152 0.837757434330354 0.206934529003304 C4 C 0.520175460046502 0.647586871922191 0.161694254427231 C5 C 0.600169377246433 0.482915586723240 0.172542056284721 H5 H 0.642185309379795 0.429568035460269 0.129906579769501 C6 C 0.626410227654892 0.381094210816062 0.238914960957585 H6 H 0.687971716372348 0.246856177349836 0.247141720185179 C7 C 0.673550157193332 0.412581201200354 0.389800648006367 C8 C 0.684458058883124 0.270010372763781 0.460438413329848 C9 C 0.616496894855926 0.103817552274794 0.493582871200470 H9 H 0.554604837167522 0.065365754801848 0.465904655588973 C10 C 0.627907914255858 -0.012121979826698 0.561141173486023 H10 H 0.575636886817825 -0.142737661705125 0.587269473362398 C11 C 0.708508918376790 0.036149107569471 0.595249389329846 C12 C 0.777671029534558 0.195412887082689 0.562827639026183 H12 H 0.840311073979157 0.227959853440307 0.589875075044409 C13 C 0.765145200719078 0.312668532272642 0.495441812959686 H13 H 0.818028475492759 0.439963785102117 0.469442784404344 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ci2641_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 23.756072781435297 _cell_length_b 39.522610887585579 _cell_length_c 5.451746791843502 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.059356123169497 0.153673311769784 0.498737874642420 N1 N -0.016892463260427 0.146042565118605 0.997844991539341 H11 H 0.009364627701982 0.148894395165124 1.152790354742973 H12 H 0.009020130427068 0.148889177627917 0.841719150399487 C1 C -0.059011366703458 0.174508410003096 1.000125750412727 H1 H -0.088724183665817 0.169405498677503 0.849953554996279 C2 C -0.027961912879088 0.207655014984121 0.947428756586579 H2A H -0.005753038475157 0.205757159391666 0.771084759464475 H2B H 0.004408492123520 0.211352725970496 1.089795611548722 C3 C -0.069136627757852 0.237443157392524 0.948763008259270 H3A H -0.046622432112965 0.261308584032274 0.916294551977798 H3B H -0.099072656850454 0.234607199744612 0.795471216499283 C4 C -0.101668677563053 0.239413988754505 1.190437024504544 H4A H -0.072316650015898 0.245822397886945 1.339842825558828 H4B H -0.132423061309805 0.260083104090572 1.182076751374315 C5 C -0.131116136898937 0.205954500594964 1.249246386172485 H5A H -0.165075515949094 0.201608790400859 1.115504392844401 H5B H -0.151628055160103 0.207243108426237 1.429773268407077 C6 C -0.090573195019181 0.175812840666262 1.244261389097602 H6A H -0.059244915102141 0.178245095758697 1.392304886198139 H6B H -0.114106582111926 0.152243657674592 1.275028953304044 C7 C -0.039305214526977 0.110308822675919 0.996786423645107 H7 H -0.067728967190664 0.107950871021442 1.155040253316622 C8 C 0.010811148906840 0.086336759519588 1.028067403803401 H8A H 0.032706014504994 0.092273188466583 1.200498030981943 H8B H 0.040799167594104 0.090951933532337 0.877215395237794 C9 C -0.008552072538558 0.049392446578704 1.022303020794344 H9A H -0.035984122921017 0.044412986427184 1.181331338593261 H9B H 0.028025471176836 0.032557729327534 1.042038971687399 C10 C -0.040727624995985 0.041551191245116 0.785853904242616 H10A H -0.011828928340929 0.043800570060505 0.628440213955417 H10B H -0.055586018252936 0.015221067961959 0.787589008391228 C11 C -0.090388373918787 0.065756244874554 0.753590560160771 H11A H -0.121321352267144 0.061416788527643 0.900726481533183 H11B H -0.112484064414772 0.061298949914323 0.579762071712537 C12 C -0.071942070424861 0.102873688308786 0.761591256393648 H12A H -0.109402949283724 0.119025767208262 0.747500271146706 H12B H -0.044711006621035 0.108691303005043 0.603416448746107 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cs2080_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.578883769789272 _cell_length_b 11.059244206576459 _cell_length_c 13.031326602087947 _cell_angle_alpha 98.565822267467539 _cell_angle_beta 95.232860555675074 _cell_angle_gamma 97.552932960285531 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.257694442630207 0.037183471312180 0.008106652815093 O2 O 0.585683647650220 0.029931901983354 0.326840538971258 O3 O 0.109854485895031 -0.016519077317591 -0.198200982360448 N1 N 0.247295717550931 -0.401634586380081 0.059112869582563 N2 N 0.235991737080977 -0.037573876943384 0.302231972762687 N3 N 0.385882881066353 0.068823672851231 0.180518542687344 C1 C 0.665684812435436 0.404102670317730 0.213385061752701 C2 C 0.310782249484085 0.405248023112292 0.271492365508163 C3 C 0.075866508559525 -0.328736335184877 0.479486430575285 C4 C -0.036373757022719 -0.215452191023301 0.490933755758894 C5 C 0.086161465220191 -0.343550461848767 0.035036686660272 C6 C 0.537751649971161 0.464144609620663 0.293638065335054 C7 C 0.286320295565722 0.264798615584999 0.267198434241883 C8 C 0.644269492384052 0.263663702477947 0.209577734384110 C9 C 0.303728316858973 -0.291962419468689 0.466710282187536 C10 C 0.428677780175478 -0.330786886825915 0.094553843592466 C11 C 0.100412443097035 -0.215592262152193 0.043907276375330 C12 C -0.007613917296740 -0.142300214046631 0.401137587448726 C13 C 0.328878916208902 -0.221513114886369 0.374915789659817 C14 C 0.457251945253787 -0.202024091967978 0.109829550869508 C15 C 0.221362484909926 -0.106026105671613 0.390007766044843 C16 C 0.416542015779290 0.205847590728654 0.187402037453425 C17 C 0.411630090473606 0.017977739117406 0.276611877855465 C18 C 0.289258294764899 -0.142879970087881 0.083629866050053 C19 C 0.308310271662981 -0.005534079728809 0.088488217358241 H1 H 0.297146861228006 -0.044794241816146 0.461601712188286 H2 H 0.357955681718013 0.219897689353909 0.109105589259549 H3 H 0.608367036619118 -0.150207931046310 0.139691418901185 H4 H -0.032786805425826 -0.172616286414080 0.021154964699444 H5 H 0.259283520155687 -0.280992056460579 0.301378256699606 H6 H 0.165432919428746 -0.011260152952335 -0.124452161482814 H7 H -0.082209138427708 -0.198988717287214 0.327108708035311 H8 H 0.336691841052767 0.244313376403288 0.344902793521265 H9 H 0.551674648957735 0.564190452802229 0.293058403116115 H10 H 0.100057005430591 -0.027251611525031 0.258732308090833 H11 H 0.709646347797605 0.242988839463476 0.284553623095334 H12 H 0.222334198427993 -0.028986097591317 -0.242657015479939 H13 H 0.558658213517885 -0.379533069751729 0.111358228322103 H14 H 0.614506619291483 0.423802633094519 0.135572338880424 H15 H 0.380333010529090 -0.232460079416646 0.538765549177841 H16 H 0.731596717626732 0.222105230838952 0.149296367155247 H17 H 0.492692253399170 -0.194505480252111 0.367226460429530 H18 H 0.599295906505678 0.452847066302861 0.372646958073170 H19 H 0.001615199979135 -0.395529190691228 0.410643870585999 H20 H -0.059938877658684 -0.403118469623355 0.005804011022672 H21 H 0.245410822756170 0.426847604249120 0.196596750187919 H22 H 0.124184186870262 0.222681213882689 0.247478031961992 H23 H 0.060987212735505 -0.376151582364430 0.547426069115288 H24 H 0.023559923456819 -0.155386035064019 0.565592843787216 H25 H 0.382208694495468 -0.373979505503201 0.455891444275159 H26 H 0.220705132958084 0.445365518565425 0.331457818484067 H27 H -0.084423679409493 -0.059721833063951 0.412239731733279 H28 H -0.201860919189666 -0.243373165350662 0.494354898957110 H29 H 0.829493544223539 0.444187343400513 0.230581760788746 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2421_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 19.713162563843230 _cell_length_b 12.328439136291893 _cell_length_c 18.374328157844602 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.461752610952284 0.442830874407500 0.226599077779798 N2 N 0.565526146855202 0.304119564497878 0.201243718997861 N3 N 0.233256506020141 0.576301058248652 0.101286129530789 N4 N 0.128198118467326 0.708744557193955 0.132431775155122 O1 O 0.506119786776474 0.529018976173690 0.114654486783730 H1 H 0.497402730691818 0.474466474501067 0.159464628247915 O2 O 0.656023912676842 0.423454911941480 0.148242152617358 H2 H 0.615978018496324 0.394119527444558 0.180005304338665 O3 O 0.191543056777525 0.484371271340239 0.217269040718026 H3 H 0.202775359698248 0.566765539416234 0.147974506597127 O4 O 0.037479775145615 0.579921388292270 0.176549573696785 H4 H 0.078148858287313 0.612632304509647 0.148254747526297 O5 O 0.200554618665047 0.547308585805905 0.357860040354669 H5 H 0.196947095142850 0.524665829346256 0.306069988265326 C1 C 0.468217823533965 0.355106437273397 0.273851496645850 C2 C 0.521059561414438 0.280436172324486 0.258314744754709 C3 C 0.528049211863748 0.186041836795342 0.300130160024614 H3A H 0.568804306838977 0.129490065816094 0.287108563677086 C4 C 0.483765194501809 0.165562181534024 0.357484820718133 H4A H 0.489491106482374 0.091739096991367 0.389318638829616 C5 C 0.432275396162152 0.239709607459442 0.373735568344192 H5A H 0.397283181972303 0.225073674997045 0.418504283939772 C6 C 0.424633249977386 0.333252638580715 0.332393587684356 H6 H 0.383210014242265 0.388406678989630 0.345073488379268 C7 C 0.416965964601946 0.520149555482116 0.234032060584722 H7 H 0.381725727121596 0.520981660192590 0.280057833819222 C8 C 0.413848974289054 0.606866592450801 0.182398017429394 C9 C 0.460626704490573 0.608036786035357 0.123522003943100 C10 C 0.461001206010147 0.695396953716465 0.073255487237988 H10 H 0.497652267473546 0.693595196242445 0.028913091427906 C11 C 0.417495060694487 0.780956496395698 0.082379500372131 H11 H 0.418893186591200 0.849053826226499 0.044660061320837 C12 C 0.369481289733064 0.783692602470562 0.140140095297462 C13 C 0.366168375254761 0.694810163168643 0.190118305627166 C14 C 0.315232738350752 0.697707019667054 0.244402102245125 H14 H 0.308752845293263 0.630915295049900 0.282421115431303 C15 C 0.271126661038231 0.784432786223769 0.249707211086949 H15 H 0.231343425503128 0.781778363435431 0.290798508885206 C16 C 0.276136604496641 0.873681370938552 0.202112957511066 H16 H 0.241396055744641 0.942125733966834 0.206308829875149 C17 C 0.324527164937513 0.872243286351069 0.147908311548394 H17 H 0.328413758638508 0.939237978369799 0.109513004166339 C18 C 0.581083817572315 0.229308259434840 0.154011374349682 H18 H 0.557222535811884 0.149324737305033 0.158069629583457 C19 C 0.628870385294027 0.249717319576078 0.096835869640288 C20 C 0.666094996643578 0.347884862858482 0.096970482754516 C21 C 0.715452675127540 0.368067335530631 0.042662472640695 H21 H 0.743056973629182 0.444335445180855 0.044726006240760 C22 C 0.727417200819600 0.293060123678816 -0.010908421069905 H22 H 0.764385589214354 0.310637561702400 -0.053313972792151 C23 C 0.691488154789371 0.193062974752991 -0.013465598703969 C24 C 0.640614711012306 0.171484345028325 0.040205003036766 C25 C 0.603836234155003 0.073107201396480 0.034520641132111 H25 H 0.564359401349592 0.053990556472464 0.073742407963802 C26 C 0.617594663730688 -0.000755018812751 -0.019944526787343 H26 H 0.588865465655975 -0.075994907189447 -0.021851784876606 C27 C 0.669065852206629 0.019060374459501 -0.071455844533344 H27 H 0.679790026382007 -0.040591612922716 -0.113594371332247 C28 C 0.705310967893769 0.114688574568264 -0.067875326946739 H28 H 0.745049813313189 0.131956750119619 -0.107346376043294 C29 C 0.225158744225392 0.667648481733386 0.057394368984630 C30 C 0.171840579740602 0.739662830317597 0.076191992386637 C31 C 0.163675053414955 0.836162712212421 0.036741287833350 H31 H 0.122678359750725 0.891087219157674 0.051781304780608 C32 C 0.206979484964350 0.860387189682323 -0.020950603291576 H32 H 0.201141078063764 0.935385502411638 -0.051591376657869 C33 C 0.258835307922516 0.788323092718935 -0.039691841762727 H33 H 0.292819495505436 0.808476599653405 -0.084258750463865 C34 C 0.268063636177681 0.692714513175880 -0.000851968129660 H34 H 0.309891974323128 0.638988836288355 -0.014742087097967 C35 C 0.276952090647215 0.495132926941038 0.093853862191470 H35 H 0.310806966588759 0.497519595976200 0.047142073388660 C36 C 0.279922185617304 0.408322632590881 0.143238920671832 C37 C 0.234118231098451 0.406793622119497 0.204871579628998 C38 C 0.236464742044283 0.315365871226433 0.253161396247524 H38 H 0.200830141046912 0.315416559690772 0.298356980862442 C39 C 0.280736456543023 0.232173069489914 0.242251014579231 H39 H 0.281419657963034 0.163248690710737 0.279485889862385 C40 C 0.327397936598696 0.231615385182057 0.182795402303142 C41 C 0.327749033298316 0.320027278776631 0.132646457087956 C42 C 0.375446274245507 0.316384938089039 0.075327827956609 H42 H 0.378925233939023 0.382181500965435 0.036035284453422 C43 C 0.419585062474114 0.229787588612333 0.067440144716277 H43 H 0.455684928999089 0.230337931949008 0.022554056115365 C44 C 0.418275720591851 0.142427667625882 0.116551458129802 H44 H 0.452541194201797 0.073807706989993 0.110239718461541 C45 C 0.372846287323169 0.144409208964309 0.173734647604971 H45 H 0.371227672012258 0.078091151298238 0.212873824165879 C46 C 0.109467880853672 0.777652683600861 0.182531563664524 H46 H 0.130596915825873 0.859828329834145 0.182194025954541 C47 C 0.061023503868216 0.748604981516206 0.237428871036197 C48 C 0.024531161679717 0.650071500923104 0.230514343755755 C49 C -0.027472854600125 0.623244514556847 0.280496927380805 H49 H -0.055275123937707 0.548035217584143 0.272251329728842 C50 C -0.041602830011974 0.690955158475446 0.337655745676503 H50 H -0.081851908066907 0.669996156965299 0.375732500530060 C51 C -0.004613154512182 0.788490244399933 0.349176520301494 C52 C 0.047780233971520 0.818137700197595 0.298939272831792 C53 C 0.084848202799163 0.914258998244702 0.313510962546329 H53 H 0.125272754144718 0.939695435669925 0.276973939975600 C54 C 0.070580104806155 0.977588781924056 0.373751913771291 H54 H 0.099558048865820 1.051650807205375 0.382912555721261 C55 C 0.018437146595410 0.948759045829430 0.422576076234074 H55 H 0.007531035284758 0.998760278342356 0.469986158930601 C56 C -0.018579369423591 0.855595128825105 0.409963302958470 H56 H -0.059026994229170 0.831592717011922 0.447130454786950 C57 C 0.133530444293097 0.576333782929668 0.381011137740018 H57A H 0.132538621396856 0.662985830807300 0.396141612451791 H57B H 0.097847162396078 0.566582160323701 0.335555883920758 C58 C 0.110898834544230 0.508048258091750 0.445352850316384 H58A H 0.109406696321165 0.421842256488139 0.430642572479003 H58B H 0.060072088911424 0.532812807765906 0.463443487209018 H58C H 0.145727157427343 0.517913722154736 0.491421967827947 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2422_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.853577954288480 _cell_length_b 8.216540306426548 _cell_length_c 14.583921089274995 _cell_angle_alpha 98.585900212774320 _cell_angle_beta 91.785934628486444 _cell_angle_gamma 116.439550271496785 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.596290401913378 0.439800423990434 0.280824749146933 H1 H 0.573776035306151 0.560311014077875 0.303325604380578 C2 C 0.439879196239793 0.265897545887520 0.251132885429654 C3 C 0.467924911118560 0.109869131199931 0.221663293411736 H3 H 0.345563235624891 -0.023758253825428 0.196067215932293 C4 C 0.654582443953571 0.128113511983052 0.226230324028692 C5 C 0.812555091936149 0.300069421632552 0.259277810251255 H5 H 0.956620911632742 0.312530528494556 0.263813015310965 C6 C 0.781153849671992 0.455088801668274 0.285151590061380 C7 C 0.579224345917911 0.204204124796978 0.627157645517270 H7 H 0.551236933392345 0.121038724150199 0.681118681450691 C8 C 0.716242614432171 0.402116051270691 0.537428774073306 H8 H 0.829437174399822 0.514727305757873 0.512189538389110 C9 C 0.528695208378978 0.298441437284754 0.499852529382959 H9 H 0.452339211662378 0.304437638950476 0.438562922396635 C10 C 0.244955929569541 0.026702948436226 0.547172459871517 H10 H 0.210572744809201 -0.001467454430398 0.617252956178872 H11 H 0.239037780188713 -0.099178372386438 0.505867081345421 C11 C 0.101940465613448 0.077551928047509 0.502216874985465 H12 H 0.134567273171815 0.101722106292098 0.431206386625257 H13 H 0.113208945872382 0.206156489182748 0.543267186794886 C12 C 0.276439393767893 0.547780463303270 0.112669679600171 H16 H 0.247989825425717 0.513257053223919 0.181314972010672 C13 C 0.401903071427358 0.683814899727403 -0.002442351429283 H14 H 0.496509892322151 0.791385388839095 -0.037617700384024 C14 C 0.254741612320116 0.514701351725365 -0.040946944141921 H15 H 0.199520206406490 0.447530785879489 -0.112503287475238 C15 C 0.017728592006960 0.244802179114773 0.024639015915017 H17 H -0.084142885464216 0.224805628177088 -0.034282087869077 H18 H -0.054433395938991 0.239760952728426 0.088063613523499 C16 C 0.084846897053510 0.096091766827490 0.009215215789244 H19 H 0.178260957785441 0.112232734969374 0.071122049203750 H20 H 0.169531247416257 0.115032244987737 -0.050301119415139 N1 N 0.442954914310028 0.173685341415659 0.558001701473044 N2 N 0.746406702704893 0.342226659817826 0.616898429701215 N3 N 0.175724008816216 0.430753418523973 0.032837634542838 N4 N 0.414336115111591 0.703035870593678 0.093453489141772 O1 O 0.684569263618967 -0.022529576768757 0.199954911980058 H4 H 0.563332760378858 -0.137988498735734 0.157385833592873 O2 O 0.930082599166636 0.627363546138623 0.315354039761190 H6 H 1.057779790422055 0.624954910089487 0.336508828253945 O3 O 0.260977754691224 0.252276427245075 0.253556160990903 H2 H 0.162091941076471 0.117490163002460 0.242537371849444 O4 O 0.988231503438219 0.912178135906513 0.222708943601984 H21 H 0.871895736706591 0.931038346119385 0.218180570592301 H22 H 0.964222860792690 0.813962761763205 0.259906461828771 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2428_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.123902144816016 _cell_length_b 7.505810692299071 _cell_length_c 21.238718659467413 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.509683322244803 0.403213305903083 0.360576640952130 N2 N 0.464502124398715 0.447667003801095 0.421357042007744 H2 H 0.576516991808837 0.520210102806129 0.448577156208731 N3 N 0.148099798903014 0.284032327275533 0.413442094443665 H3A H 0.201002768660047 0.244146917211439 0.370293149440082 H3B H 0.016560419322900 0.222345423697141 0.433735440689589 O1 O 0.268204067805973 0.863409362382487 0.511316393210327 H1A H 0.290962389241066 0.733315468368208 0.515622181050602 H1B H 0.408941511392290 0.918812927616431 0.499405175660771 S1 S 0.218595706395250 0.442342778588440 0.524300375637889 C1 C 0.278975382429777 0.386315734913872 0.448130544819985 C2 C 0.695629326719748 0.456601336288212 0.338528382580052 H2A H 0.812119819312580 0.529147667733242 0.368301580788875 C3 C 0.756094634294825 0.426818728906181 0.273130036462497 C4 C 0.608527171260750 0.354557186301926 0.229147403924825 H4 H 0.446109742387353 0.316086739219091 0.244847617068282 C5 C 0.669398972643318 0.335452603800308 0.166520951844491 H5 H 0.553588957334899 0.283024910292041 0.132369731601943 C6 C 0.878721922276886 0.384807381032507 0.146575810361861 H6 H 0.922983806306034 0.371405125713951 0.097135854672268 C7 C 1.026498715512468 0.455493153215443 0.189978366732675 H7 H 1.188816788616115 0.496286069727620 0.174727891503060 C8 C 0.965668593031435 0.477287870235707 0.252775879269598 H8 H 1.080367445796870 0.534794500992238 0.286358869394398 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2430_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.511568473769938 _cell_length_b 7.185241396799054 _cell_length_c 17.142896822348224 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 110.906599797371300 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.042479305152662 0.231569074146820 0.174740842263801 N2 N -0.013731813516923 0.203320364101450 0.259857521005412 O1 O -0.011207410099568 0.203229041810304 0.054599061966649 O2 O 0.172949202778857 0.109115012566818 0.044252048509976 H2 H 0.088556181323695 0.142080298124701 0.031297447364236 O3 O -0.216252542458337 0.088483835275178 0.083052328831757 H3 H -0.187051709572627 0.070041563880480 0.037356011410580 C1 C 0.031840441537780 0.213154902810733 0.133910798186379 C2 C 0.157606853357323 0.205217863330532 0.176264650033406 C3 C 0.224316113807067 0.148173822274453 0.126694063256043 C4 C 0.341723702914972 0.130507218942323 0.162916370294425 H4 H 0.389300276017327 0.083724965631516 0.124369473093903 C5 C 0.399728974821819 0.171147313443920 0.248030229768375 C6 C 0.519683517978640 0.147018859308494 0.287500380448043 H6 H 0.568142524106214 0.092480517263669 0.250892302039493 C7 C 0.573355678224831 0.190349977975642 0.370579590810534 H7 H 0.665318588217910 0.170808073653327 0.400131797418802 C8 C 0.510746014002716 0.262308084548458 0.418374914067171 H8 H 0.555759204847924 0.298934803052147 0.483588452491589 C9 C 0.394195146923651 0.286860488265835 0.382173186444323 H9 H 0.344665619088165 0.343258259539989 0.417615107126011 C10 C 0.335690860136303 0.240168990046774 0.296781766312028 C11 C 0.215607634113645 0.255108754679935 0.259130662564100 H11 H 0.167614450768047 0.304180978962985 0.296821299646022 C12 C -0.198391837068276 0.428012334908276 0.076041173274427 H12A H -0.157923591808568 0.548596700449258 0.114329706250303 H12B H -0.291268131544716 0.449097954536035 0.052228100540917 H12C H -0.168588547244143 0.417973682265634 0.023504015520855 C13 C -0.170532846142657 0.251547364189563 0.128814793089930 C14 C -0.211477861239126 0.257432027235630 0.203450617178079 H14A H -0.246762024317003 0.393735812335851 0.210253481376427 H14B H -0.278662923182667 0.153193617541617 0.195364352977692 C15 C -0.105834366032660 0.215476334115958 0.277314010980080 C16 C -0.103845222031126 0.188121533168523 0.363517255669791 H16A H -0.018108845736751 0.152239205211811 0.406303448494287 H16B H -0.163176856411347 0.076300484425998 0.364698194537841 H16C H -0.132267828485921 0.313893065559335 0.386789331235053 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2431_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 9.530564489776406 _cell_length_b 8.699821864943523 _cell_length_c 22.232587667069662 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O3 O 0.372659539617352 0.403098917126393 -0.074456814401917 O2 O 0.372490920941567 0.627755353396928 -0.021146542588288 O1 O 0.176327121964375 0.703950993455207 0.134174225435700 H1 H 0.200959043204444 0.645762080432120 0.096261635472436 N2 N 0.223245259223444 0.425876361774386 0.001615285822062 H2 H 0.192439428063242 0.314727157877661 -0.009243452943691 N1 N 0.167383260409714 0.498393781709850 0.050199609065726 C6 C -0.000402343541160 0.504017099749745 0.129627849923971 C8 C 0.326702114588839 0.496902817982703 -0.030234562347916 C5 C 0.060690674496430 0.635453752030511 0.157305982398574 C7 C 0.059366079089323 0.435708274630977 0.076194814371074 H7 H 0.011741694256515 0.330246950668911 0.058538262538291 C1 C 0.000871162476448 0.696623642910818 0.209597759999001 H1A H 0.050166436495932 0.796229567148885 0.230391326939530 C4 C -0.121696447721662 0.439624468042408 0.155687862873173 H4 H -0.168742884037929 0.339120773754977 0.134404726937608 C2 C -0.119553542069404 0.631075265477488 0.234021938259206 H2A H -0.165956538514199 0.680406883581194 0.274451848415468 C3 C -0.181503343816068 0.502369612645342 0.207102170696669 H3 H -0.275756773392706 0.451946175087790 0.226368377592805 C9 C 0.476569372523437 0.470231496502898 -0.114095953527388 H9A H 0.490057092685825 0.387021154418369 -0.150356691556867 H9B H 0.575259328432563 0.488092371309012 -0.090089697403672 H9C H 0.438830429892066 0.579712695163103 -0.131930858903194 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2432_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 5.522773434665271 _cell_length_b 30.191851220620297 _cell_length_c 9.587808304856093 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 115.769421662924742 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N4 N 0.589448914592507 0.721138851409114 0.652589214703744 H4A H 0.626826184219861 0.731397818752563 0.762867751340502 N3 N 0.947506260152311 0.815739998556096 0.592326743078238 O1 O 0.629960508625579 0.743406477267117 0.433976756392300 C7 C 0.957572207564792 0.876333308861755 0.473321215962156 N1 N 1.197221108683612 0.854207502981919 0.518449333733797 N2 N 1.191115935123737 0.817504159058355 0.589972088031601 C11 C 0.403547635930859 0.686133693919667 0.592416125316857 C8 C 0.795582354688659 0.851420967432599 0.520742247547186 H8A H 0.594551693722283 0.856359606220787 0.512767026449185 C16 C 0.376871444504248 0.661164436254108 0.463358781640658 H16A H 0.498930009717259 0.668907801178927 0.403532341672861 C12 C 0.244307416956620 0.675518832090617 0.668347591036029 H12A H 0.268541029834168 0.693902853793113 0.771306178126386 C10 C 0.688442915863056 0.746931566813474 0.574246966817074 C15 C 0.190104659691273 0.626881097630386 0.411112180593678 H15A H 0.171444682820594 0.608032758091155 0.309933058306602 C6 C 0.904086470847463 0.918859056065547 0.392322090505369 C14 C 0.025152459143221 0.616403238352518 0.483488371874652 C13 C 0.057614615793001 0.641284162023886 0.613724965808662 H13A H -0.064876801413364 0.633650136454419 0.673899157343091 C9 C 0.890495469189688 0.781163787637705 0.678159990538221 H9A H 0.818508516896844 0.796054933176710 0.757603304586458 H9B H 1.082890457441779 0.764838306321657 0.748672348665492 C5 C 0.639833635807762 0.931511435007633 0.293858891579301 H5A H 0.473900354911040 0.909194072471407 0.275486472213855 C1 C 1.116104422424253 0.947571353690413 0.411068257022696 H1B H 1.321348061098488 0.938067887473219 0.487973386545731 C4 C 0.589286049280982 0.971919409545222 0.216246392258799 H4B H 0.383374412879136 0.981107718214717 0.139343896513474 C3 C 0.801027136908074 1.000338118118348 0.235993713811916 H3A H 0.759838003157035 1.031972704121826 0.175570782681925 C2 C 1.064562486990636 0.987992583831916 0.333672420716046 H2B H 1.230968125390603 1.010099532517938 0.351001373817461 C17 C -0.177326257994577 0.579513474125587 0.424252948120597 H17A H -0.322826635837208 0.585313199244497 0.303365917437145 H17B H -0.288961812152224 0.576104971708523 0.494109464841780 H17C H -0.079371226846953 0.547619828649153 0.427171498415870 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2433_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.729997497641847 _cell_length_b 7.461778076213483 _cell_length_c 17.785754957373637 _cell_angle_alpha 80.307635686686339 _cell_angle_beta 88.526877795234327 _cell_angle_gamma 81.068398811274619 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.858693832856030 0.351659962639095 0.363466003233633 O1 O 0.411394266508363 0.832216939925577 0.274584134559457 O2 O 0.237681006642446 0.970810045386817 0.447877685240873 O3 O 0.651287030879287 0.777603701926179 0.478857103777064 H3O H 0.694467813497902 0.880301751714368 0.507371754929914 C1 C 0.695239303108372 0.555169712082904 0.307422855756102 C2 C 0.770448872620592 0.633509645900335 0.230872992284153 C3 C 0.969379001739243 0.578175251289327 0.176551170077635 H3 H 1.114113943786246 0.448353716412959 0.189254219226360 C4 C 0.981499392319400 0.693429953320057 0.106400933980609 C5 C 0.794421184023410 0.862383882538421 0.092090060528214 H5 H 0.804774312299535 0.950190270789811 0.036785846385056 C6 C 0.593420895176712 0.923276855989962 0.145047496646489 C7 C 0.589789062863159 0.802872149208815 0.213734861216277 C8 C 0.478866495762919 0.679134857437270 0.330379907319582 C9 C 1.195976263011376 0.640166617924841 0.046921208163811 H9A H 1.402644649897464 0.682874182041169 0.056346937456094 H9B H 1.123643227825850 0.704596216795964 -0.010795114907288 H9C H 1.235327514545541 0.490961569776579 0.048671928431085 C10 C 0.395791365696203 1.103036313748493 0.129484193604414 H10A H 0.173358019019162 1.084011428528604 0.142823433861018 H10B H 0.407655697273922 1.166306351096841 0.069516184837106 H10C H 0.451419343713379 1.200364621491466 0.164631395490518 C11 C 0.316226028115674 0.679982840359357 0.402780685564048 H11A H 0.365627232111325 0.542769385592447 0.437454079753123 H11B H 0.085423887858248 0.711122588927307 0.391870485971577 C12 C 0.397288833213785 0.822922248232967 0.446124456155617 C13 C 0.735509572397721 0.179052438709574 0.316783186296569 H13A H 0.502027626736742 0.191144614092354 0.319827389927265 H13B H 0.834421949931778 0.046655979750884 0.348641754533505 H13C H 0.809096494395403 0.189990361480673 0.257555059825238 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_cv2435_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.850163083990564 _cell_length_b 11.340647961385860 _cell_length_c 18.483821445485912 _cell_angle_alpha 91.624904223656870 _cell_angle_beta 94.651604340230591 _cell_angle_gamma 99.437944412176122 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N -0.264633946428129 0.091976951332095 0.077670481026170 N2 N 0.714145952851881 0.333724553531272 0.546132439318838 O1 O 0.333232595547127 0.295324494998734 0.246298929273282 O2 O 0.347032185526209 0.692166557573087 0.227194764345861 O3 O 0.931457478092190 0.735569722402472 0.306897975205548 O4 O 0.779999034805691 0.532236353818069 0.113929797697514 C1 C 0.168158041729087 0.466861757738817 0.198121455705503 H1 H 0.258941603381793 0.464491567631086 0.167467304046500 C2 C 0.054424775208778 0.366855110190106 0.167357915842259 C3 C -0.040256876435810 0.303379811259270 0.210401850927073 H3 H -0.032455012477570 0.321601147608124 0.268888588457073 C4 C -0.147198388988318 0.215254774423650 0.181060062859794 H4 H -0.216507402601307 0.168311423827630 0.217508133464937 C5 C -0.163527086275824 0.184780501552604 0.105964012294361 C6 C -0.069875557014785 0.250664470748994 0.061871313311573 H6 H -0.079045507986824 0.232576912124442 0.003448062945550 C7 C 0.035849097240018 0.338813604382697 0.092468613290322 H7 H 0.106249360661839 0.386965512250875 0.056513664696670 C8 C -0.289554941833461 0.071695924630593 -0.000476604597557 H8A H -0.331841345542013 0.145033693564576 -0.027463705919050 H8B H -0.362542823569604 -0.011549455347877 -0.012195914861670 H8C H -0.193946452467951 0.060952749182535 -0.024579721909549 C9 C -0.374346032796001 0.045023393168256 0.122053742370469 H9A H -0.333070495710577 0.008500040352958 0.172087782951560 H9B H -0.443722450047824 -0.027823975525243 0.091474117283798 H9C H -0.435622398976321 0.113471823444856 0.137735858779910 C10 C 0.212923612132847 0.452909868548087 0.278505503398513 H10A H 0.296542786346628 0.527612538707766 0.296026605528509 H10B H 0.128701205775072 0.461452717111969 0.312558493229524 C11 C 0.268136530354818 0.337892672333932 0.292093931568158 C12 C 0.246757677093140 0.277604989589098 0.361799834491919 C13 C 0.213527851453619 0.337582250362994 0.423752889666922 H13 H 0.203138825109713 0.431656471723623 0.422334501408251 C14 C 0.199213805060627 0.278489538946804 0.488581854625999 H14 H 0.176553795955504 0.326527816213102 0.536851304815706 C15 C 0.214848450002637 0.158486155450550 0.491481997152016 H15 H 0.201887027708384 0.111894849577354 0.541736479095826 C16 C 0.247290696095224 0.098035861551888 0.429862885842125 H16 H 0.259032157886338 0.004312334580540 0.432303715826323 C17 C 0.264442705620270 0.157475235016280 0.365681699611053 H17 H 0.289561899649847 0.112174922321515 0.317087867838415 C18 C 0.119913021668784 0.587462082212155 0.186514155858492 H18A H 0.072352154433093 0.588716735550935 0.130639970095533 H18B H 0.035104186101217 0.597132639970982 0.220584987948437 C19 C 0.228125586420890 0.697828635200093 0.201155263509913 C20 C 0.188032218436947 0.815251261487812 0.183565845123118 C21 C 0.289602336310649 0.918021106643165 0.193905087431585 H21 H 0.394270599478626 0.907277572839736 0.212686742537283 C22 C 0.256835023374062 1.030264060312415 0.180277751812723 H22 H 0.335080368815679 1.110087764441324 0.189096931976959 C23 C 0.121413495379733 1.041483302783299 0.156358718823407 H23 H 0.095372012263413 1.129676020710635 0.146883936505557 C24 C 0.019933994811999 0.939677481063955 0.144549362908197 H24 H -0.084933271510119 0.949284920381340 0.125046769911844 C25 C 0.052757760718993 0.826814913695082 0.157805329909205 H25 H -0.027273689275065 0.748061273714213 0.148883589913852 C26 C 0.734520366601122 0.531867228206966 0.262281307558162 H26 H 0.840498062010762 0.535812663583237 0.247214032004578 C27 C 0.728868480096279 0.483992552628835 0.337952331539786 C28 C 0.847228890833722 0.458065427162861 0.377038385099389 H28 H 0.945723887437411 0.477472301096377 0.353285942229206 C29 C 0.843799197697412 0.407701339915544 0.444841569436569 H29 H 0.939249321474996 0.388219012036074 0.471844869374602 C30 C 0.718420718131300 0.381484479363803 0.477895899394530 C31 C 0.598429169157833 0.407896575744825 0.438750529263010 H31 H 0.498687698251585 0.388142448146383 0.460840026988656 C32 C 0.605027047482350 0.458098950331600 0.371085218557817 H32 H 0.509514097441591 0.475661326059357 0.342739305775412 C33 C 0.832308265848301 0.283365218077693 0.575992696816604 H33A H 0.853190311479473 0.207484075079026 0.542133625516010 H33B H 0.813683394524985 0.252342096609889 0.630303697741535 H33C H 0.926527435727211 0.350551475009303 0.581943402166682 C34 C 0.581203020635694 0.283835288475454 0.571001898568890 H34A H 0.510738662895501 0.349384204299830 0.568713502254517 H34B H 0.597477298900882 0.260723141979246 0.627781568170054 H34C H 0.529512114039421 0.202851630132390 0.538887285065109 C35 C 0.699995501727038 0.658979733892904 0.258591931595747 H35A H 0.685761500373654 0.682403915570937 0.201234729838735 H35B H 0.600375169314905 0.662752858714880 0.280421100479910 C36 C 0.812340122759171 0.755161189606021 0.294259159738407 C37 C 0.778865406907490 0.875930413622429 0.312477113812871 C38 C 0.888128574195456 0.968101999125842 0.336739244028876 H38 H 0.993158267277256 0.949308250186253 0.338502809142665 C39 C 0.862001197687025 1.079997107542752 0.358609682153200 H39 H 0.947436711057215 1.150517752034913 0.377578823472272 C40 C 0.725977840916309 1.101890703865714 0.356368375773607 H40 H 0.705497994547324 1.189419702960922 0.373782930751830 C41 C 0.616933932566976 1.011623203157276 0.331168627470584 H41 H 0.511193688881110 1.029011277277269 0.328939425913056 C42 C 0.642844291812516 0.899379684512662 0.308924070041976 H42 H 0.556524933287081 0.830181977131992 0.289198834760676 C43 C 0.639374192738290 0.447840213125137 0.206253910383251 H43A H 0.642902353270188 0.353970337237682 0.218671159150329 H43B H 0.530648600050713 0.457410385814411 0.209436897873201 C44 C 0.676307900116932 0.463138273835252 0.128477765198701 C45 C 0.582518846283343 0.391486136494225 0.069739689942289 C46 C 0.454800943901354 0.324575945304683 0.083564088758696 H46 H 0.421576540816752 0.320865771402694 0.138343878997169 C47 C 0.366634428019074 0.264265254921680 0.026683457711861 H47 H 0.266779625921169 0.214485576553833 0.037813532845402 C48 C 0.405463493666423 0.269452750755859 -0.044196160762435 H48 H 0.335490044919199 0.223550367771022 -0.088625024444033 C49 C 0.533197065038270 0.334401187316359 -0.058370945744379 H49 H 0.562755788430475 0.338296329975225 -0.113857438174984 C50 C 0.621020303632456 0.395088683159085 -0.001708045838365 H50 H 0.720300177015024 0.447432662295876 -0.011394926141169 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2354_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.074430576051741 _cell_length_b 13.175216370087128 _cell_length_c 13.750674483145053 _cell_angle_alpha 77.089886385401712 _cell_angle_beta 69.117972375821978 _cell_angle_gamma 83.517969228151657 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290146007923890 0.471365814565301 -0.022615383247012 C2 C 0.200445286735046 0.548034242877687 -0.061703745247223 C3 C 0.175405643893926 0.536242822349854 -0.152758648385261 H3 H 0.231187861779991 0.473373960429277 -0.192997846654575 C4 C 0.077474032475579 0.602590643513716 -0.188085665418119 H4 H 0.058553181069886 0.593354560910444 -0.258651043681643 C5 C 0.003254117388440 0.679143192741968 -0.131520263898664 H5 H -0.076681029041394 0.729406171342800 -0.156843069366305 C6 C 0.030564990406770 0.692182426886032 -0.042670803346960 H6 H -0.025157466504809 0.754187265232063 -0.001375148240286 C7 C 0.130710069792346 0.628480395290498 -0.006177172208400 C8 C 0.163746464995114 0.644955847001605 0.085721421688302 C9 C 0.305871536123392 0.645347995737724 0.079634413534768 H9 H 0.392367435117379 0.636420444156331 0.006836495141052 C10 C 0.339365526154529 0.658496644957068 0.165813057597952 H10 H 0.450521980859722 0.658481583381256 0.158771042869091 C11 C 0.231872821795343 0.671461502113087 0.260781447253394 C12 C 0.089847329130706 0.673076119135025 0.266875490952417 H12 H 0.004542526721794 0.681159299728053 0.340699989227299 C13 C 0.055933796904478 0.660565716576001 0.180388254150759 H13 H -0.055271386567666 0.659971569072434 0.187560785796278 C14 C 0.269949214720882 0.683014259392056 0.354620395271707 H14A H 0.375817879507722 0.714824398075410 0.327971690188447 H14B H 0.191625468086180 0.732750044562682 0.403347727512453 C15 C 0.339108539757953 0.437716412027806 0.494266617195525 C16 C 0.417828344173039 0.339490697263914 0.512124281972641 C17 C 0.555860313182034 0.321389517660059 0.443371372186349 H17 H 0.607753024558180 0.382498668215506 0.376442712787348 C18 C 0.566851674147492 0.153989725984925 0.535652567693177 H18 H 0.628720505548538 0.080710104862997 0.541183219613511 C19 C 0.431156977457371 0.164747680501133 0.608937445386606 H19 H 0.385112956265886 0.100314924783045 0.673624532800561 C20 C 0.355589637198830 0.258964958167623 0.597215231152072 H20 H 0.249659838545002 0.270630324624149 0.652808762157329 C21 C 0.691499068946048 0.798702335780699 0.092559878164333 C22 C 0.694537399156136 0.882541998493656 0.005992779335288 C23 C 0.663547053486628 0.861021421097968 -0.079307754127375 H23 H 0.643302464692235 0.781113618963683 -0.077983300292279 C24 C 0.656967936471956 0.941759012846269 -0.162154271469321 H24 H 0.634422287601126 0.925263577835325 -0.228577751157094 C25 C 0.677595837666000 1.043834956621604 -0.159202166104402 H25 H 0.671490719256860 1.106998447973646 -0.223822178922891 C26 C 0.708954047438407 1.065059818781330 -0.075219304945449 H26 H 0.728237901006903 1.144633973007937 -0.074981160020730 C27 C 0.720963889805392 0.985327249575770 0.008025114291616 C28 C 0.764709578663867 1.009412785471860 0.091807074360505 C29 C 0.705171157237550 1.095656223944797 0.138943696428559 H29 H 0.621692968114842 1.144277659418286 0.116721771810963 C30 C 0.749587753140514 1.119569716272739 0.216046972598527 H30 H 0.699793417275272 1.186064389037287 0.252427603546554 C31 C 0.856644636348028 1.058690022638567 0.246112065189920 C32 C 0.917496688222674 0.973098974218766 0.198780853761684 H32 H 1.001952785173948 0.925457852527180 0.220681858542242 C33 C 0.872019743166626 0.948654741397556 0.122901681677681 H33 H 0.923318610213715 0.883305184511441 0.085328206210518 C34 C 0.907575871678937 1.085025123437927 0.328203159205045 H34A H 1.015491444686651 1.114481080188871 0.292554680107291 H34B H 0.835593641665862 1.142595663932658 0.370222764175709 C35 C 0.861257826697219 0.856610107130311 0.521128634192674 C36 C 0.780236288051856 0.776943309318056 0.607239572414324 C37 C 0.845424711434831 0.681553031205429 0.638301109641896 H37 H 0.957741225953512 0.665154087493514 0.597620894604520 C38 C 0.762708907998099 0.607953485934702 0.720018519902336 H38 H 0.808732553116404 0.532869282400400 0.746454627548189 C39 C 0.618237389718604 0.631065799840153 0.767536677183496 H39 H 0.551259629669937 0.573856511179967 0.830964594634219 C40 C 0.634634652417026 0.792900377483137 0.660498314902906 H40 H 0.580619011144696 0.865896570128234 0.637125479153496 N1 N 0.359613533732801 0.404128510975301 0.008307289257836 N2 N 0.382707218423340 0.513921471466222 0.408018449659176 N3 N 0.274976835273747 0.583390364103813 0.427166261226482 N4 N 0.169743211719430 0.554304793010880 0.519016555624974 N5 N 0.209124850297834 0.461892509448837 0.562582847567674 N6 N 0.629439439675560 0.231083578243591 0.454431840131403 N7 N 0.686118835871974 0.728067386855316 0.162244922321701 N8 N 0.803701836198217 0.944724132239426 0.479485532475017 N9 N 0.917038084490010 0.991073488309778 0.405708831443477 N10 N 1.038890767171677 0.936471157245254 0.399152502530421 N11 N 1.005149030475160 0.850918356792061 0.472539510758104 N12 N 0.554353594067510 0.722112678268140 0.739225583752217 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2358_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 10.512705928142516 _cell_length_b 11.357739925469664 _cell_length_c 18.105579206423052 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.641140442720854 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.047408393285229 0.880843771243780 0.579510867389706 O1 O -0.023906941362179 0.436237826237369 0.662137734635912 O2 O 0.074555996967901 0.311955354960509 0.586832783861972 H2A H 0.023570946311057 0.246343722189658 0.613534950714438 O3 O 0.248308461873330 0.400768696844516 0.505273056569266 O4 O 0.401800513424496 0.683549872736640 0.405500549032065 O5 O 0.497530990020451 0.461013306923459 0.381956189666776 H5 H 0.535261305302928 0.535920729388842 0.360126943683385 C1 C 0.110546659422232 0.518296894467912 0.574058587274306 C2 C 0.066840610725047 0.630707123299792 0.590095937268567 H2 H -0.007605151758575 0.637803127278919 0.628813529916886 C3 C 0.115739349254030 0.730698412338670 0.557054983977415 C4 C 0.210819685251030 0.721285554633668 0.508167907616723 H4 H 0.251083947724530 0.797437523395788 0.481849610143703 C5 C 0.257268974874223 0.609497032245039 0.490678691282443 C6 C 0.206675940172392 0.508761525664045 0.523011158890569 C7 C 0.357107773067712 0.597419012005970 0.438637426803714 C8 C 0.401639675332444 0.478253402340404 0.426049835928368 C9 C 0.342219636120641 0.383037702755984 0.457215031466248 C10 C 0.048302161131186 0.418012507588815 0.611977278311574 C11 C 0.363686679292899 0.257461296553377 0.445396277392483 C12 C 0.449898879275489 0.215320144095981 0.395011860714501 H12 H 0.503352589333170 0.277668487370364 0.364014084378502 C13 C 0.465976765643706 0.094835943957718 0.384970294196112 H13 H 0.531854741401883 0.065020162900564 0.344934318943834 C14 C 0.398590190707288 0.013319539616983 0.424916203287301 H14 H 0.413161058108794 -0.080985498251570 0.418010675759130 C15 C 0.311497349736973 0.054364067551631 0.473976204441956 H15 H 0.255660306775905 -0.007200508969367 0.504749577782309 C16 C 0.293463600113597 0.174364667904055 0.484125460130464 H16 H 0.223766301189345 0.204927197493618 0.521593793352798 N1 N -0.208782721605264 0.104117119046326 0.717728721154794 O6 O -0.040996715962657 0.145785809707978 0.647269479950907 C17 C -0.139832666105139 0.176193989145464 0.678466880983745 H17 H -0.174365323862382 0.267553865636284 0.675039973738255 C18 C -0.322537136353649 0.147008246026317 0.751210762267588 H18A H -0.302694410897476 0.160306874661662 0.810962381275481 H18B H -0.398875100225879 0.081735617144099 0.743559905763991 H18C H -0.353273684127130 0.229814709400730 0.724855453902779 C19 C -0.172539707656990 -0.018797344239602 0.729430184102105 H19A H -0.220261081779657 -0.074614316331101 0.686632668935904 H19B H -0.201909658401201 -0.046372998600875 0.783666010653286 H19C H -0.069332766038294 -0.028070640764907 0.727676105287196 N2 N 0.714980483001750 0.786982407116882 0.285739336504782 O7 O 0.628971732242636 0.607860129812768 0.312347088078684 C20 C 0.641067380523814 0.716335337218075 0.323611678086264 H20 H 0.588808937205973 0.760664212109003 0.366462045976297 C21 C 0.730123900742520 0.910931038590918 0.304497358763841 H21A H 0.677561182472577 0.930120959303554 0.353361358520498 H21B H 0.694754370773628 0.966330573475546 0.257942468105315 H21C H 0.831125121822635 0.931162774114753 0.317073291691249 C22 C 0.791548985568062 0.741142712168913 0.228008773197821 H22A H 0.887013173764876 0.716449946739207 0.251008991200415 H22B H 0.800732213373578 0.809443234597407 0.186016084347276 H22C H 0.744344519543335 0.663817205288571 0.202992799680185 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2361_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 4.901704621508066 _cell_length_b 16.817564944734031 _cell_length_c 10.843301119179717 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 101.810639203051295 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.063191718494021 0.472110371214879 0.865246266738296 H1A H -0.151483732731332 0.461130749086998 0.863634556832552 N4 N 0.496198119637198 0.464226664412061 0.852103064665100 C1 C 0.278120684929115 0.421518720678576 0.870761307809360 C2 C 0.267266582153889 0.336209715138160 0.892716995443894 N2 N 0.147182457026318 0.546113322165920 0.843468642824030 N3 N 0.407997697293796 0.540867768699837 0.836000703993931 C3 C 0.108999733964726 0.306409402847823 0.975224476693989 H3A H 0.001420310987292 0.345537465030743 1.029515209761259 C4 C 0.094445787821182 0.224407822459141 0.992649703493795 C7 C 0.409980196219967 0.283181210484154 0.828639398693997 H7A H 0.532962564301800 0.305036186824955 0.762744061265592 C6 C 0.389398092152176 0.201864754768261 0.846235048098212 H6A H 0.494286971765086 0.161312756825339 0.792781171728823 C5 C 0.234205969328159 0.169215065245203 0.929387333004919 O1 O -0.205977006309621 0.251418114804647 1.127778033911487 O2 O -0.089665346415069 0.127272033862770 1.106972854799129 N5 N -0.077854926009363 0.199280036208158 1.081366586916504 C8 C 0.233284280142466 0.080752718715114 0.944542270055323 H8A H 0.351122473062320 0.053561636620238 0.880096799906834 H8B H 0.021712354940051 0.056418259146735 0.925309450651179 H8C H 0.328256345352644 0.063667673380340 1.041471848217457 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2363_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 9.563868812466820 _cell_length_b 7.046017042585255 _cell_length_c 16.859189046969188 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 99.869668923443456 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.208516475563707 0.179633669163130 -0.074791796979691 C1 C -0.028797307589580 0.437074207853720 -0.168328186498447 H1A H -0.038007748321871 0.296519959266511 -0.195547281609116 C2 C -0.119678024432176 0.585616616000679 -0.199473133605306 H2A H -0.201074066119549 0.561982127298263 -0.252114944131377 C3 C -0.103995868727822 0.765247920635558 -0.164219400477754 H3A H -0.174165018323558 0.879764038514393 -0.189570269085181 C4 C 0.001560922713897 0.802641146188980 -0.097222496603445 H4A H 0.015378856639682 0.945078442100437 -0.072187557315702 C5 C 0.266044344471424 0.791238353824327 0.055600907730295 H5A H 0.221227746339844 0.933527174221306 0.050237301127973 C6 C 0.381804768408008 0.749460000429381 0.114074640049841 H6A H 0.427841633461054 0.858949945186606 0.156206399591159 C7 C 0.566631669375646 0.528032505483068 0.179528959522157 H7A H 0.607647919097010 0.640380960767350 0.221593617629024 C8 C 0.631600209749707 0.352953751435669 0.182804248169873 H8A H 0.725820613434732 0.324886960853074 0.227452896367007 C9 C 0.577595213444303 0.209225869193266 0.127387214829620 H9A H 0.632503649622222 0.073461504787414 0.128623533572504 C10 C 0.458695519125909 0.241280337061981 0.070011872525827 H10A H 0.417804800948585 0.131975908235283 0.026719040945977 C11 C 0.188441074827204 0.347418181157851 -0.058686856702647 C12 C 0.075336472527625 0.474301691025829 -0.102349617890511 C13 C 0.090454412941778 0.655038403766019 -0.066293161111305 C14 C 0.210306805031909 0.647731916397661 0.001663416578060 C15 C 0.269807116252062 0.466018640671973 0.006363302687161 C16 C 0.389701954040142 0.419973844260295 0.064828296190120 C17 C 0.445710289661917 0.567274301418839 0.120475769022338 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2364_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.817585901187170 _cell_length_b 8.272385629547999 _cell_length_c 15.011586664066796 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.115901831685633 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.963133250966164 0.755047376312718 0.548365691582264 O3 O 0.804063566285653 0.770366313186666 0.302366418582608 C9 C 0.598632943589760 0.752230155231396 0.354790357722255 O4 O 0.449985520704405 0.860926157715147 0.377978283621370 C8 C 0.555165300311615 0.574904911498642 0.376350791428639 H8A H 0.754865455778074 0.510095400749546 0.385345737148837 N2 N 0.432882691470715 0.565031308968389 0.463097241202141 H11A H 0.590643253033587 0.585905842264111 0.514719982313424 H11B H 0.338398400223060 0.452693985473502 0.471166269538668 H11C H 0.278985789055691 0.652546364668901 0.469996274826692 C4 C 0.485798939704498 0.481042783631149 0.214417230161920 C7 C 0.358859688111211 0.494139176149343 0.301298174079509 H7A H 0.308917456571217 0.373110793222754 0.325373519934389 H7B H 0.163071145043168 0.562797884454782 0.291558340527797 C1 C 0.717246608919876 0.456528015070070 0.053543889608447 C2 C 0.813043835626603 0.353474211940670 0.123944768720638 H2C H 0.975530888801084 0.265378526206241 0.115208882216600 C3 C 0.695137368198472 0.366575827372276 0.204153812251081 H3A H 0.766988885617340 0.287941285290613 0.260192261620818 C5 C 0.394730282375498 0.582435712086717 0.142401568654127 H5A H 0.230484220912022 0.670479611444864 0.149499461991867 C6 C 0.508939037951358 0.570720557913061 0.061634845544118 H6A H 0.441410878384211 0.647430966263934 0.004820378955602 N1 N 0.836202087785974 0.444235669614639 -0.031481697768648 O1 O 1.028866676016698 0.345502906272586 -0.037400236485007 O2 O 0.739311227174541 0.532229057351199 -0.094757902628075 C10 C 0.844636039611318 0.934519682155557 0.270704563165112 H10A H 1.008005939554729 0.925501550617075 0.225976503005535 H10B H 0.909483832300820 1.013021193790585 0.327937649555426 H10C H 0.650000463416393 0.977810236326758 0.234088045931907 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2368_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.882866719321552 _cell_length_b 26.370467885367418 _cell_length_c 10.340536926248499 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 108.161246608765694 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.444037400696384 0.675429303628129 0.761330582968819 O2 O 0.692565322992902 0.852578875068327 0.880139030680348 N1 N 0.522921796261053 0.857976396925440 0.604662148463478 C16 C 0.718882872183417 0.881003218353590 0.996203008294275 O1 O 0.651416472202711 0.759959882952628 0.984989707185978 C10 C 0.674760782016238 0.874427500461632 0.580890536484717 C6 C 0.334704820612018 0.756583362577148 0.879955555422165 O3 O 0.607608816563301 0.882788956267593 1.056526807970783 C11 C 0.628119177170608 0.922810905882481 0.522145160860409 N2 N 0.392562365701862 0.894018752990442 0.565083970709123 C17 C 0.890978229559807 0.908007492615971 1.034179541442427 N3 N 0.453211473906910 0.932635041945752 0.514513756804058 C8 C 0.523661462784621 0.827897184769981 0.829950705956887 H8A H 0.416671881808602 0.853690110132274 0.835698605749318 C22 C 1.002916338844828 0.907278321388950 0.951786017520036 H22A H 0.961608055664122 0.887122301178419 0.855267638628160 C15 C 0.844151015670288 0.853178420289932 0.602943282038477 H15A H 0.877987937128419 0.815519242345604 0.646080085974382 C7 C 0.516184915120286 0.779316025825016 0.908353298955333 C9 C 0.498227067061764 0.814104068560467 0.680264712108578 H9A H 0.594112949333538 0.785145333802193 0.672337541916652 H9B H 0.363469781446639 0.799024965961162 0.633433960704433 C20 C 1.220314375060463 0.959687055065466 1.116093229987757 C5 C 0.204474707221522 0.783296068800614 0.918915917268705 H5A H 0.237827342435349 0.820268084757590 0.967151642877988 C1 C 0.291582549329744 0.708700769076352 0.819133255530850 C14 C 0.966075752082628 0.882908538180557 0.565431095516557 H14A H 1.100722504038561 0.869157811593067 0.579557711625689 C2 C 0.122868342090673 0.687824359597969 0.798688373371102 H2B H 0.092221908938758 0.650794740974896 0.750849061004286 C18 C 0.943558328313940 0.935394162757184 1.156518260750115 H18A H 0.856083458886397 0.936026018303004 1.219814699017258 C12 C 0.753143367704735 0.952360360149051 0.484369897011124 H12A H 0.717021269523173 0.990014522335254 0.441720711437320 C13 C 0.921722522466903 0.931680820064474 0.507696144358571 H13A H 1.024504991824934 0.952961670995686 0.481231036362389 C19 C 1.106467111364521 0.960638855826028 1.196724781631413 H19A H 1.148025819612444 0.981274664983430 1.292686595079455 C21 C 1.164773830492464 0.932876532197743 0.992672169146558 H21A H 1.250655619185125 0.932286302248978 0.927981288921550 C23 C 1.397303069323690 0.986292195332396 1.159968126077710 H23A H 1.407454916604735 1.013301259084509 1.081797143907646 H23B H 1.505899467998885 0.958682804284292 1.173464417137310 H23C H 1.418221068432870 1.006763536675164 1.255766669290129 C4 C 0.037204894804555 0.761973754410026 0.902030115135794 H4B H -0.061354668213865 0.782178917111864 0.936215124859879 C3 C -0.003401872184558 0.714362372402698 0.841114195665951 H3B H -0.134169233600682 0.697562863770313 0.826681509942979 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_dn2369_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 14.539633624362146 _cell_length_b 7.421702611517209 _cell_length_c 19.068098259410711 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 112.158542067677203 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.082124963127491 1.157741217891747 0.123383173649867 Cl2 Cl 0.274064741099713 1.137861955179079 0.276662919737849 O O -0.003556167036579 0.694763634910856 0.392990865455652 N1 N -0.119804954461183 0.516913417890600 0.254108016184815 N2 N -0.258543895622455 0.672134944650343 0.186364959961864 C1 C -0.209839976323358 0.583485144796941 0.249624810222192 H1 H -0.235538487872168 0.560620958483377 0.295411323703235 C2 C -0.195998301829084 0.666481550618834 0.146440739215575 C3 C -0.206608408640327 0.743205791994299 0.076810913347132 H3 H -0.271860659254733 0.822941783932044 0.044939849995410 C4 C -0.129848823191729 0.719107385347311 0.050847048014379 H4 H -0.136529969659520 0.779491628758931 -0.002836305048158 C5 C -0.043487793445791 0.621830950551404 0.092938029919045 H5 H 0.015173662584275 0.606243115012012 0.070961500855531 C6 C -0.030990911885515 0.545708850255908 0.162727711967522 H6 H 0.036159947106396 0.471826377898085 0.195267510177717 C7 C -0.108268132357303 0.569496045328984 0.188327660689342 C8 C -0.045809224420697 0.427902986686285 0.318571735585908 H8A H -0.015937077216568 0.312100379192678 0.298380380409086 H8B H -0.083414099599601 0.374828933393019 0.354357283919233 C9 C 0.039391917909917 0.554793186227679 0.362739723319133 H9 H 0.068963620311892 0.615267749878804 0.322739057828274 C10 C 0.122601551399424 0.453360689102116 0.422449310873381 C11 C 0.215010762414554 0.438820032271785 0.416005508233964 H11 H 0.226900999694895 0.504549398423217 0.368993204841044 C12 C 0.291774149896117 0.340619760904083 0.469032770978915 H12 H 0.363511867246661 0.331440609247144 0.463507581961256 C13 C 0.276662944410148 0.255532818103642 0.529024121721752 H13 H 0.336294258684434 0.177810175243011 0.570025021413001 C14 C 0.184592799499926 0.269633340638867 0.535957035669175 H14 H 0.172083638740204 0.203748539009452 0.582646229853158 C15 C 0.107951310241051 0.367841237358875 0.482969926099018 H15 H 0.036951726540375 0.378113179205231 0.489553256952942 C16 C 0.051063246787682 0.861327733246561 0.408640002143412 H16A H 0.125515776473299 0.843470300549599 0.452860072604259 H16B H 0.008596082865352 0.950308274125171 0.431365416465034 C17 C 0.059225180525185 0.943035688713974 0.338689833882396 C18 C -0.025332039464709 0.961334966019171 0.272205514413852 H18 H -0.097327882526592 0.920315798338209 0.271890567971865 C19 C -0.017870178484119 1.028479438089040 0.206553501226072 H19 H -0.082952494180439 1.038639233835504 0.154297642003673 C20 C 0.074453521084535 1.080953299616500 0.206706680502499 C21 C 0.159031077081611 1.068634241883102 0.273542864794332 C22 C 0.151086792026525 0.997538793179277 0.338845534770404 H22 H 0.217687942816315 0.985455365901579 0.390023205460287 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_er2053_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.254632138689424 _cell_length_b 11.007787159433637 _cell_length_c 33.786671273828347 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.816279204265461 0.251290528618515 0.167254646666812 H1A H 0.912727487507213 0.209582754149369 0.149503809472406 C1 C 0.898824540956188 0.077164726989332 0.234650475583990 H1B H 0.972424092767799 -0.005982555357929 0.243045768150388 H1C H 0.819016287551801 0.106620601273092 0.260551126997987 H1D H 1.002789396979538 0.147149220101825 0.228477799056117 O1 O 0.608787084140527 0.389718354956413 0.248072260917625 C2 C 0.774740010296425 0.055861678947485 0.198871662658449 H2A H 0.669606453246632 -0.012148313109680 0.206295786981099 H2B H 0.853756196922261 0.018653681199490 0.173894821391742 N2 N 0.575651742213476 0.415384007858893 0.212975759044616 O2 O 0.421652609338177 0.409629003592531 0.197348431163178 N3 N 1.119621861544026 0.357890117801787 0.123556709970121 O3 O 1.249388365328863 0.411006271532115 0.106536563776239 C3 C 0.356383171593651 0.082663805632783 0.172976607075681 H3A H 0.247344191198874 0.067813985893680 0.151097846929943 H3B H 0.298028913469937 0.141042191353914 0.196171325240400 H3C H 0.391730560380600 -0.004579139736257 0.186717341371190 N4 N 1.114357063298759 0.802616981434353 0.146808916828197 H4A H 1.203444477906374 0.858734332068283 0.161118847965967 O4 O 1.098480707107825 0.244253953366577 0.120551359956741 C4 C 0.523899756231309 0.142785423110701 0.153949408523787 H4B H 0.481381839743143 0.227809847827882 0.139596291322073 H4C H 0.581756745812630 0.083780950218600 0.130750625764003 O5 O 1.014037887687998 1.263987578353115 0.029236606513579 C5 C 0.676121194577373 0.170945733418003 0.184352615854076 H5A H 0.613307731672194 0.214168967526144 0.210176975671571 O6 O 1.047489132037023 1.069909109020557 0.007319954226884 C6 C 0.842188427699141 0.372553356383806 0.168036803481745 C7 C 0.732378331214151 0.459046436279428 0.188918352542038 O7 O 1.381927847362067 0.952640259309634 0.025261754004624 C8 C 0.762037751037908 0.583703589455056 0.189921190984971 O8 O 1.355609541325188 0.800974595745204 -0.020531281478242 O9 O 1.342755288584675 0.751053061162364 0.078177316580809 C9 C 0.917438927757916 0.631277059940487 0.169645719173857 O10 O 1.569866547983057 0.805056664366778 0.121295329312505 C10 C 1.028365385867834 0.552639539479795 0.148861294486315 H10A H 1.147810594720699 0.588035193751455 0.133329087390208 O11 O 0.975658018445651 0.961620064827138 0.110055627096399 C11 C 0.993564642719143 0.427613120045384 0.146966867710838 C12 C 0.635379541015249 0.668668551643918 0.211492875262085 H12A H 0.523520944417981 0.622880344927627 0.227186154826792 H12B H 0.573821251246672 0.732579038834771 0.190306999171922 H12C H 0.711513415572766 0.723729919622872 0.233105586242979 C13 C 0.959103798918258 0.766014550697004 0.171582584486780 H13A H 0.833480037002971 0.816540063704146 0.163772060749034 H13B H 0.992172818853275 0.790432127672724 0.202362734848742 C14 C 1.072364083854763 0.845465156178687 0.108244629575073 H14A H 0.982050395462266 0.779843290449482 0.092928074955789 C15 C 0.918496510652540 1.002557512733560 0.071752401651111 H15A H 0.836585765830875 1.084913848403226 0.076247354835801 H15B H 0.833236035673970 0.933180122231323 0.056973084501046 C16 C 1.090679227246512 1.031751193022429 0.047383548592268 H16A H 1.165758049332988 1.105419377533245 0.062199422221955 C17 C 1.209235579856784 0.918459055375750 0.043629011459618 H17A H 1.140647587757647 0.850375627653752 0.024999297253237 C18 C 1.250042359256665 0.865552336276261 0.084341601670068 H18A H 1.342093011981025 0.926164505133851 0.100959029892360 C19 C 1.020658312246835 1.223987840643107 -0.041299082417909 H19A H 1.001032572953026 1.321951824189865 -0.044427692895914 H19B H 0.909460812194966 1.175720012376711 -0.056678796868538 H19C H 1.151478085662329 1.196658609041310 -0.055003333086700 C20 C 1.025327222262012 1.192205027550404 0.001746883497123 C21 C 1.614301027185434 0.939841658957848 -0.023244511639537 H21A H 1.622853849252450 0.922330916298986 -0.054996563916141 H21B H 1.729986008171242 0.891998041346051 -0.009222554334376 H21C H 1.624287919131825 1.037299634560889 -0.017499586753646 C22 C 1.438776775960829 0.888703442472852 -0.007221207941032 C23 C 1.575770386056117 0.606608691837433 0.089992703849715 H23A H 1.723631874460960 0.604370858142771 0.095969467034278 H23B H 1.547712312177234 0.579824387399321 0.059419293285655 H23C H 1.505740525525588 0.541327493682077 0.109458815823124 C24 C 1.502049177649259 0.730799175656994 0.098631517656007 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ez2127_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.786628733516159 _cell_length_b 12.082144918817002 _cell_length_c 13.397016539950485 _cell_angle_alpha 67.764709779533078 _cell_angle_beta 81.725719873022996 _cell_angle_gamma 82.763783147199433 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.640382327742734 0.487801499023448 0.749188397858390 O2 O 0.679456534811702 0.422694099107616 0.929383037800786 O3 O 0.513846771905197 0.705853804847130 0.739239976760116 O4 O 0.224880089246186 0.960517575811475 0.459518647509746 O5 O 0.133746042270265 0.944033895227547 0.272812291539317 O6 O 0.152075898009131 1.146723412625293 0.186731020263039 C1 C 0.639235858413388 0.500522904888915 0.843848752097581 C2 C 0.585856283077516 0.629239536199574 0.836081583196138 H2A H 0.499622995793915 0.625477050293240 0.909760169158073 H2B H 0.704190739244280 0.669937495303158 0.835998757852092 C3 C 0.357087846373047 0.679844834515710 0.720094310130526 C4 C 0.243151799711122 0.607231498414834 0.802461517610347 H4A H 0.275621733774978 0.568317431004273 0.885778985870711 C5 C 0.085308524652740 0.585748154552165 0.778098181326734 H5A H -0.001531511562658 0.527984741194800 0.842663389576846 C6 C 0.039548642833253 0.637879006997289 0.672421664057166 H6A H -0.084169372133376 0.622328675040376 0.653151822438654 C7 C 0.153504632041673 0.710713987821953 0.591130181599471 H7A H 0.118676498707036 0.751728349437433 0.508412342389625 C8 C 0.315004404300831 0.732135751442395 0.612035537185062 C9 C 0.440660017159717 0.800712481655649 0.522294351276870 C10 C 0.611520657521892 0.751132839152260 0.509805027144046 H10A H 0.647839626473829 0.663513827917867 0.568862401601289 C11 C 0.731845246740876 0.810071029735828 0.424372820377265 H11A H 0.863551217177944 0.769657441033818 0.416230001408261 C12 C 0.682273741816465 0.922159926852675 0.349497819728882 H12A H 0.775830491801632 0.970438774776027 0.283654012831252 C13 C 0.513452675746872 0.973864226236571 0.359087552985337 H13A H 0.478747320307340 1.062666324742671 0.301333026278489 C14 C 0.392614731253818 0.913585378844113 0.444620775861831 C15 C 0.167046240030223 1.066489592975268 0.375551187853263 H15A H 0.249631554310027 1.140282908106929 0.357868649896175 H15B H 0.036288720802834 1.092949595899938 0.406277806638039 C16 C 0.150309411521683 1.043029743145532 0.273270657871702 C17 C 0.679084655440985 0.368687219512886 0.735915387237763 C18 C 0.648907815850613 0.400035003795659 0.618299947468460 H18A H 0.516494191386018 0.441013305315471 0.603882355125354 H18B H 0.664640114461948 0.317991672561382 0.600221123286462 H18C H 0.741971131755004 0.462216062103385 0.562632380976653 C19 C 0.549513855671788 0.281506209558211 0.811740087297595 H19A H 0.570865920389903 0.256375276422178 0.896741077077829 H19B H 0.565258926552848 0.200502981188342 0.791722120850348 H19C H 0.415796215837788 0.321276052805135 0.800167532127688 C20 C 0.867459957496761 0.323553088488156 0.755561446525819 H20A H 0.887866523638448 0.304975243639111 0.839685997764671 H20B H 0.956714224205084 0.389771192108380 0.701595061901218 H20C H 0.897146942864596 0.240436213888562 0.739338457894884 C21 C 0.127402012072027 1.150579629960962 0.076487797604230 C22 C 0.275115409407453 1.073494583510800 0.040606565525512 H22A H 0.401571868242878 1.098417100838285 0.048849168435688 H22B H 0.270604989703269 1.089057450782082 -0.045195705194506 H22C H 0.264926488177054 0.978066648305762 0.088206246166243 C23 C 0.138560148756831 1.282829898532881 0.005891603703485 H23A H 0.266496323525003 1.312397708440407 0.004513215269377 H23B H 0.037356432820703 1.338356741019443 0.035079094664377 H23C H 0.119374447989668 1.296751214139278 -0.077585289452394 C24 C -0.052367173973542 1.111490831326368 0.078719570609379 H24A H -0.153323363481512 1.164252314914330 0.111531846280759 H24B H -0.061165203063148 1.015966719802698 0.126776888575074 H24C H -0.077243575074483 1.127865385295435 -0.004410278699614 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ez2131_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.780787046768136 _cell_length_b 4.955168489530779 _cell_length_c 10.576807608992782 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.516400109062289 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.499524497720044 0.177204530237995 1.122740438009813 H1 H 0.453435874642202 0.040729288732645 1.078661672716775 N2 N 0.586884872322352 0.185169335874796 1.039248173315908 C7 C 0.638219715044188 0.412720147620401 1.051291316717766 N1 N 0.614724202896114 0.602304264169261 1.139004054273990 H1A H 0.546220991347137 0.579827589365459 1.186280277259637 H1B H 0.635101692778016 0.796889731792556 1.120398625496956 C1 C 0.729804796272987 0.456643208440108 0.969310535392716 C5 C 0.828156740404565 0.355798151990633 0.780188580321674 H5 H 0.835881165954554 0.241684009735601 0.692742636695469 C6 C 0.741431910354779 0.312603923955486 0.856162661027605 H6 H 0.682683048842385 0.166652565680395 0.826619688425012 C2 C 0.806835392578071 0.645225069075668 1.004214663237919 H2 H 0.800191108629059 0.755955394892476 1.092642664962308 C4 C 0.904407008289491 0.544147106798123 0.815324692174104 H4 H 0.972090965623938 0.578398761241638 0.755635918325023 C3 C 0.893281787611518 0.688419557020926 0.927527307578474 H3 H 0.952583739196603 0.834265347660298 0.956261558643325 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fb2099_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 11.740792207946734 _cell_length_b 9.975223844343347 _cell_length_c 22.164990072103794 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665463270775356 0.106237253583786 0.521488506060036 C2 C 0.719438419313804 0.062980902144166 0.468182001272725 C3 C 0.665365183261809 0.087948091362692 0.413094777658504 H3 H 0.706613650254767 0.055427448689671 0.371520796684433 C4 C 0.559302557766243 0.150453889689793 0.410999812593057 H4 H 0.517541871000665 0.168653436982909 0.367894548019297 C5 C 0.505589372624509 0.187671954499715 0.464398235939344 H5 H 0.420621637759128 0.231162546195285 0.463104185857199 C6 C 0.557533464347793 0.167114840394606 0.520423357257146 C7 C 0.761410257271976 0.181086808040862 0.614220550666271 C8 C 0.834572807015694 0.134850525009193 0.665603454574870 C9 C 0.817395007142192 0.182794841110719 0.724776438260015 C10 C 0.891629852167908 0.137594304818310 0.769877290079966 H10 H 0.877298934836481 0.170906498423167 0.816069045534504 C11 C 0.982207297598435 0.051607770822352 0.757244195225536 H11 H 1.038708720240503 0.018906512137421 0.793380017049991 C12 C 0.999994361734194 0.007343559029305 0.698362067610804 H12 H 1.070563810989072 -0.059523008735938 0.687883076009512 C13 C 0.925365208202950 0.047932056960893 0.653118256159662 H13 H 0.937930349510318 0.013382414449678 0.607024173866486 C14 C 0.830801392919026 -0.010842360433099 0.470496654815448 H14A H 0.823494773716336 -0.103474541300297 0.497002890491235 H14B H 0.898256257118929 0.049411477311594 0.491655924996496 H14C H 0.858962381502532 -0.038661709193270 0.425100071022982 C15 C 0.497609301278126 0.205890561306102 0.577492169236166 H15A H 0.534984340000471 0.296950143855348 0.596981480654348 H15B H 0.506462348437373 0.126562160685224 0.611364106829053 H15C H 0.406714157429102 0.222698961823433 0.569272508237561 C16 C 0.723204544451365 0.278425987718300 0.740745488173073 H16A H 0.644724910202494 0.258019955395294 0.715769391242872 H16B H 0.746953140959117 0.382186179416378 0.729870445314005 H16C H 0.703983089615801 0.273023317233934 0.789079020948669 O1 O 0.742082264956443 0.302529278259716 0.605266056152734 N1 N 0.722293868320536 0.082294330286962 0.577486190459045 H1N H 0.740751817144431 -0.015457755126124 0.588556413440369 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fb2100_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.452839846135236 _cell_length_b 10.929097804192374 _cell_length_c 11.824379377334553 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607457785649458 0.421423843574467 0.264898212353036 C2 C 0.549442091127445 0.301274108981867 0.316405086378647 H2A H 0.570427299201523 0.230063452615389 0.251800936110604 H2B H 0.386511437159677 0.301495831849051 0.341885292584010 C3 C 0.701520711360476 0.290665067420592 0.416031522810945 H3A H 0.625668258466865 0.324308902062419 0.492866857368463 H3B H 0.753412254361086 0.196787619013377 0.431020402149620 C4 C 0.880224649653308 0.377373344495511 0.385343387327801 H4A H 0.939786277703398 0.429981820478262 0.456969083634949 H4B H 1.011529143094747 0.331278650625068 0.344232474283411 C5 C 0.890137198983825 0.572371309101528 0.265616609827186 H5A H 0.849396784616248 0.590396829456387 0.177388151674901 H5B H 1.057416370201506 0.558847614868516 0.273186046454395 H5C H 0.843466599838811 0.649786495530833 0.318847995444748 N1 N 0.786721923042276 0.461031087867720 0.302271527764575 O1 O 0.502577623327271 0.482326169013160 0.190092601749646 H1 H 0.369828594783941 0.434172990550186 0.164461041931220 O5 O 0.154349349562587 0.282489894439679 -0.061880063284248 O3 O -0.129522100191486 0.405432516853946 0.017646052357124 H3 H -0.206565239689359 0.324167697781595 0.032488994763721 O4 O 0.189454282211850 0.505308717537674 -0.033618529287246 O2 O 0.185576274032312 0.365901558958208 0.130061420510183 S1 S 0.113733802243735 0.389895950189694 0.011727754530844 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fl2203_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.331750157995456 _cell_length_b 8.680022485497014 _cell_length_c 19.830038904864992 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.847773378048899 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.521978665085928 0.009496735755522 0.208547816588168 C1 C 0.203785898295635 0.320543836726977 0.395437396673158 O2 O 0.496170267100427 0.352689127753243 0.447983915567401 C2 C 0.015503025087769 0.344192048381407 0.402006038133543 H2 H -0.033913158364591 0.420707465831098 0.441135489759736 C3 C -0.107172090013303 0.267469661937435 0.359817891495942 H3 H -0.252907386912838 0.286248047558086 0.366146622715393 O3 O 0.272797364364103 0.524052362925066 0.470813565548564 H3A H 0.371281699368356 0.570535716618969 0.503142594127292 C4 C -0.045786689576845 0.166032326571138 0.309766981831381 C5 C 0.142479155453850 0.143645338484139 0.303560887886401 H5 H 0.193494560442777 0.066818061997879 0.264713588946060 C6 C 0.266167596317701 0.219396451669417 0.345842581140000 H6 H 0.412078179571756 0.203140049777188 0.339997047812073 C7 C -0.180687690190527 0.084588874196027 0.264293084588550 H7A H -0.282414265914468 0.025159758031954 0.295036420533706 H7B H -0.112118105607739 -0.005228677778361 0.235117007290073 C8 C -0.281196241426042 0.196091771570149 0.216716627628105 H8A H -0.314167673987434 0.304197729463608 0.243077430623698 H8B H -0.193757060331933 0.230257704473568 0.174662737654493 C9 C -0.461067269046236 0.134608801469165 0.189406947493398 C10 C -0.567932236595468 0.232597393715006 0.141342476011190 C11 C -0.745138246839383 0.186332761141982 0.122825186057830 H11 H -0.796637402731518 0.078484641296479 0.142913094177869 C12 C -0.852019538918602 0.276471808706887 0.079782993689692 H12 H -0.988766112382871 0.238372229033502 0.065319836927808 C13 C -0.782687095625320 0.414923694860274 0.054942130760808 H13 H -0.865388374199134 0.486645908795167 0.021430454655008 C14 C -0.606938573950820 0.462631798792696 0.073105441049449 H14 H -0.554413989552828 0.571714948224292 0.054552682223464 C15 C -0.499695696806140 0.371511400564269 0.115756257575770 H15 H -0.363115730884785 0.410317628919074 0.129537801648163 C16 C 0.335950775590807 0.399857717439799 0.440165445301727 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fl2204_mi _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R -3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 x+2/3,y+1/3,z+1/3 5 -y+2/3,x-y+1/3,z+1/3 6 -x+y+2/3,-x+1/3,z+1/3 7 x+1/3,y+2/3,z+2/3 8 -y+1/3,x-y+2/3,z+2/3 9 -x+y+1/3,-x+2/3,z+2/3 10 -x,-y,-z 11 y,-x+y,-z 12 x-y,x,-z 13 -x+2/3,-y+1/3,-z+1/3 14 y+2/3,-x+y+1/3,-z+1/3 15 x-y+2/3,x+1/3,-z+1/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 28.500402691233063 _cell_length_b 28.500402691233063 _cell_length_c 8.273825769153675 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 120.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I 1.003989006232216 0.078225720623029 0.270602566656700 S1 S 0.814177220492329 -0.006261432624956 0.118971997602012 N1 N 0.879882429340921 0.037654887173767 0.160007331976087 H1 H 0.907414290925835 0.027217120807523 0.121855404134094 N2 N 0.705813933244661 -0.042599070427066 -0.048972856202978 O1 O 0.717390336472270 -0.067688228733060 0.054497900574105 O2 O 0.658542877060039 -0.058263024494079 -0.094557893869595 C1 C 0.952147474419872 0.109736225146001 0.318805983867242 C2 C 0.899148665963394 0.083974125852377 0.255374942214272 C3 C 0.866806715887974 0.107195909873220 0.289394720561022 H3 H 0.825580024031584 0.088046576834824 0.242753117041534 C4 C 0.886902510593685 0.154096539955535 0.381869167296232 H4 H 0.861100790472112 0.171532255813299 0.403593279519122 C5 C 0.939129287929918 0.178485519673511 0.446187763152007 H5 H 0.954795894562144 0.214821023823134 0.520089275896790 C6 C 0.971759733087118 0.155899759035000 0.414598459094576 H6 H 1.012678399193651 0.174605574530773 0.463159991095648 C7 C 0.802274267136221 0.025759582726661 -0.046482242004643 C8 C 0.750122856640332 0.005966372656495 -0.113131615113141 C9 C 0.740305045850216 0.031564072141711 -0.242643137335981 H9 H 0.699339136254227 0.014246174217475 -0.289524244315591 C10 C 0.783000404876910 0.077517695431224 -0.309859414118012 H10 H 0.776005020455398 0.096816665862324 -0.413221338835483 C11 C 0.835028090457403 0.098128438766742 -0.244357631917947 H11 H 0.869055157728149 0.134108648776514 -0.296400248154996 C12 C 0.844499643357321 0.073153469746495 -0.114642157002024 H12 H 0.885204242966537 0.090144572978370 -0.066050621762931 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fl2205_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 6.410718234880466 _cell_length_b 28.483796282018769 _cell_length_c 4.516949358012093 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.661751798768023 0.209806665051672 0.422533837665175 N1 N 0.804079341074543 0.070394269360960 0.763102525943707 O1 O 0.639439563439576 0.056897406285167 0.948387572351522 C1 C 0.690615910885576 0.013734146080871 1.100123487174880 H1A H 0.824200741932091 0.020101005637945 1.247264914468387 H1B H 0.733930904467400 -0.013113698738909 0.936663365813352 C2 C 0.500000000000000 0.000000000000000 1.279692088732951 H2A H 0.542488354549475 -0.029228270317124 1.426525171062889 C3 C 0.766266313263970 0.110735609743878 0.644962707646246 H3 H 0.622587599494962 0.129705332239416 0.696844363616648 C4 C 0.913078794225686 0.131818828670850 0.438912251423467 C5 C 0.877806224923449 0.176538292108121 0.316124338942486 C6 C 1.015239322739478 0.196459820384453 0.112668499065205 H6 H 0.981680752205331 0.230819253273155 0.019447494282936 C7 C 1.194519198372555 0.172151203975232 0.031418943886973 H7 H 1.300734688595022 0.187686891198245 -0.129124156071874 C8 C 1.236233677061291 0.128088819663944 0.154272415008846 H8 H 1.376623718706557 0.108954074525692 0.092938988601586 C9 C 1.096828310599822 0.108365769406557 0.353236050159826 H9 H 1.126455655588073 0.074006161161084 0.449922955721810 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fl2206_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.053178217872221 _cell_length_b 9.957654420435903 _cell_length_c 17.614691930615020 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.817612021184743 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.426102654285805 0.240331666879168 0.503274188173346 O1 O -0.142250824943280 0.660556401352194 0.778867751906002 O2 O 0.492896732448912 0.522352145965060 1.231952598401084 C1 C 0.052026250303208 0.529840432826994 0.647575212971496 H1A H -0.087017992563490 0.623142022556963 0.643096752002299 C2 C 0.132480343459056 0.459409787496897 0.582582163328093 H2A H 0.059406640217418 0.497046547499538 0.526572939257275 C3 C 0.306357108390833 0.338979410310207 0.590774929501238 C4 C 0.398298984873539 0.288435721713581 0.661939951130976 H4A H 0.532275092285090 0.194429247166966 0.667869524145274 C5 C 0.315463314255115 0.360556131022530 0.726237081068412 H5A H 0.386978045381209 0.318911907917578 0.781364158833327 C6 C 0.142969583974064 0.482323823940734 0.720315516516219 C7 C 0.046521867185507 0.562562810915887 0.787803668960681 C8 C 0.178489629180331 0.523778377277052 0.863084035376166 H8A H 0.351768747866861 0.440517574697000 0.867536243631340 C9 C 0.097950926305486 0.593678866988539 0.925972200506826 H9A H -0.069774803247809 0.678651301116745 0.916775902991513 C10 C 0.207723518163774 0.569590449546504 1.003600411345571 C11 C 0.392153964299014 0.455999246001180 1.027013847736257 H11A H 0.464949763198639 0.381897300399127 0.985237895517749 C12 C 0.485393898131537 0.434724122313625 1.102445599718632 H12A H 0.622639592968214 0.344931341580004 1.118600548615206 C13 C 0.402933325431456 0.530419065455412 1.157493837154926 C14 C 0.216338262295373 0.643921301790131 1.135618188715778 H14A H 0.144240588538263 0.714762492152823 1.179117876426029 C15 C 0.120860499975039 0.662242672230186 1.060289269426233 H15A H -0.026299572383679 0.749727429224362 1.043961893008200 C16 C 0.687893436378538 0.407322769217355 1.258047593284829 H16A H 0.897307371585343 0.394269083528361 1.220856414727472 H16B H 0.531968621457963 0.317308199721878 1.253890227828611 C17 C 0.805474823369781 0.435689599468429 1.338675661364459 H17A H 0.949428245236810 0.349755261157231 1.360180866454758 H17B H 0.598445036578421 0.450547759444338 1.376351458354027 H17C H 0.964442242945937 0.524767729125428 1.341428054791952 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fl2207_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.754591887923634 _cell_length_b 8.395113754537771 _cell_length_c 27.240185248626616 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 92.923599700465871 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.653317586133954 0.372069130516517 0.344558534024437 C2 C 0.923502770160267 0.369973233578997 0.391178504948850 C3 C 0.432340952175204 0.240699674754818 0.274593371791205 H3A H 0.542251024239017 0.242608260513041 0.250953357566033 H3B H 0.438586083226729 0.132576249139966 0.297101094835714 C4 C 0.263810414117911 0.255377589889500 0.245409291233758 C5 C 0.113901228468214 0.187656703265441 0.263007933768180 H5 H 0.119065548157237 0.124958119720559 0.297983434789261 C6 C -0.043563602010797 0.202253460906533 0.236830150007407 H6 H -0.159088418290898 0.150833669231087 0.251377291504488 C7 C -0.052281517099034 0.287940922867181 0.192442360679936 C8 C 0.097272018976989 0.356333407523828 0.174347390269499 H8 H 0.089295578808432 0.422699542278865 0.140076306205861 C9 C 0.253922347561994 0.339336112318485 0.200887352224901 H9 H 0.369954615512686 0.390584330243590 0.186498886383810 C10 C -0.215103524484189 0.312657565875251 0.167093732043514 C11 C 1.207881689402371 0.213223938761389 0.427023284807306 H11A H 1.119236732189444 0.127878711208689 0.442988023474079 H11B H 1.221383764117538 0.180282630946969 0.388550180810275 C12 C 1.380792441762090 0.213620983717403 0.454712529034596 C13 C 1.409651250646270 0.294473461375195 0.499377981432133 H13 H 1.305327496109025 0.361548688980816 0.514907715174589 C14 C 1.569564990256329 0.288252694658109 0.524704490114309 H14 H 1.591241937280671 0.349944873261474 0.559565811313573 C15 C 1.703546365180094 0.198785710614441 0.505461084373040 C16 C 1.675051133508018 0.114648979392586 0.461155645642001 H16 H 1.777501075111831 0.041938347747551 0.447011488929607 C17 C 1.514992281823854 0.123597730004759 0.436081841669098 H17 H 1.492700941875024 0.057005194998959 0.402052284646418 C18 C 1.868619400614697 0.190135387161695 0.530673843719026 N1 N 0.741564513228871 0.240546706575892 0.338717308631049 N2 N 0.896128157366140 0.239443194580502 0.365314190944941 N3 N -0.350036314058018 0.337664728114165 0.147625058421129 N4 N 2.005075221716662 0.180375165934401 0.550639863779492 S1 S 0.755813969343816 0.509084844416368 0.384574673799381 S2 S 0.452261192784541 0.413367665795940 0.316083933604799 S3 S 1.106169983904912 0.409473632264410 0.428769187123425 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_fl2210_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.936415896713186 _cell_length_b 26.416136544885426 _cell_length_c 8.097393637770708 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 105.765875580537468 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618028914853635 0.684481452164053 0.233790778731214 C2 C 0.643432723394224 0.632093691879769 0.234629410867263 H2 H 0.726530838877420 0.614334715196820 0.348732954475715 C3 C 0.570738123761544 0.604390713771804 0.085627402506526 C4 C 0.467496061279859 0.628812663926337 -0.062046888051435 C5 C 0.426198395601664 0.680371415216550 -0.054079829292845 C6 C 0.505610841838609 0.708606265931118 0.092433221661993 H6 H 0.480788666891223 0.748966793409607 0.096505386786688 C7 C 0.718716302465699 0.713182751347588 0.387012341759226 C8 C 0.926286504979919 0.831684483108103 0.433374462781420 H8 H 0.902694686052457 0.840950131934798 0.296876846948600 C9 C 1.019549191154231 0.869164856129098 0.556034120150750 C10 C 1.053168009859574 0.862974962353350 0.734774053617840 H10 H 1.009851744603121 0.828573552399597 0.784402718699393 C11 C 1.137340362776420 0.900466246494926 0.847607061493798 H11 H 1.164173967159121 0.895913634715976 0.986039255532113 C12 C 1.186377596037350 0.944513693005647 0.778430331084434 C13 C 1.158666866987329 0.952134405037263 0.603681409355063 H13 H 1.202959762615510 0.986910407413606 0.557074080354826 C14 C 1.074711470006726 0.914007605201984 0.492862901403696 H14 H 1.052374216731656 0.918852851821146 0.354934189020710 C15 C 0.677300888519437 0.526309398982851 0.223412147088653 H15A H 0.815880556888443 0.537098362192501 0.271001016294503 H15B H 0.665160966254401 0.486296967304478 0.187824364687490 H15C H 0.610841891505304 0.533263702376367 0.323792683899586 C16 C 0.530918423211876 0.593335058843040 -0.303645635645718 H16A H 0.565268365929206 0.629116698035850 -0.355544287935026 H16B H 0.472020358689521 0.567306732608143 -0.408143477267652 H16C H 0.648313970172529 0.575704969081669 -0.219373591483592 C17 C 0.234002340698277 0.748072707186813 -0.175629315678519 H17A H 0.186128045899645 0.748397459328280 -0.060527629155495 H17B H 0.123701982314651 0.753016337180751 -0.289691993654848 H17C H 0.328465628952767 0.778918697740608 -0.168062978596581 F1 F 1.265787580720260 0.982442726266759 0.888242329776669 N1 N 0.780694004616508 0.758892949249065 0.351823198323838 H1 H 0.767423627934381 0.769901084105349 0.224972378390750 N2 N 0.871147168649827 0.789460631608792 0.481597169808984 O1 O 0.593118422398602 0.553590726812912 0.069778218130073 O2 O 0.400626455570168 0.601900436517684 -0.211008094027630 O3 O 0.308807541112762 0.699715337885760 -0.195687405471996 O4 O 0.747541926873948 0.695420727261387 0.535418818426755 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_gk2144_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 18.445726620075575 _cell_length_b 9.670337954433398 _cell_length_c 8.027180544338476 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.523881148122513 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.043899604573398 0.756156902404665 0.743242227644599 O2 O 0.187389406580484 0.556668772115352 0.457319961695393 O3 O 0.260633767706499 0.307064736844735 0.561060067843405 O4 O 0.419451271947153 0.424155365569054 0.332282978932729 O5 O 0.413463306405501 0.746829438273011 0.369642674793238 O6 O 0.261243972850781 0.770894763005812 0.374015770278449 C1 C 0.157184947120281 0.680000200053959 0.497800743516825 C2 C 0.091526255970955 0.697245743999017 0.576656407194162 H2 H 0.058244563029401 0.609269103428781 0.611003201942123 C3 C 0.066343499163107 0.830809326847632 0.615587461203937 C4 C 0.107641625590311 0.946914747518025 0.574137805025471 H4 H 0.088114117830776 1.049675565579801 0.607392165249590 C5 C 0.173488766507461 0.930735181102703 0.492495752372527 H5 H 0.205725474325533 1.020603383442127 0.460035434335364 C6 C 0.198563310297182 0.798721006856293 0.453187641651318 C7 C -0.002257172976254 0.849638536476936 0.700561150341244 H7 H -0.016133092909286 0.959789622140595 0.725737493357765 C8 C 0.149564734559978 0.434067637243597 0.508363793198607 H8A H 0.096639973173768 0.426352727426160 0.444598747825612 H8B H 0.140900844272774 0.435969081892401 0.643745817849119 C9 C 0.195247626883542 0.311273981234798 0.461696693867695 H9A H 0.162924645967997 0.218312131628285 0.486804470007344 H9B H 0.207970711020804 0.312691789866130 0.328307727726212 C10 C 0.326293392591984 0.300090684396186 0.468182539713089 H10A H 0.323533553112877 0.216466283829609 0.374899805057471 H10B H 0.369009990618621 0.274163011934324 0.559201229010474 C11 C 0.345448753618529 0.436539586593792 0.383115399706345 H11A H 0.310151660865251 0.455883861748051 0.273900977740284 H11B H 0.338022206793276 0.523702105515761 0.468941596045527 C12 C 0.443504230280272 0.528585995735913 0.219238103080410 H12A H 0.400847659574753 0.550317123732332 0.125878528635418 H12B H 0.489571221619121 0.482912221712630 0.152697579792136 C13 C 0.469782656582186 0.661550818359408 0.301693018384116 H13A H 0.504948146539779 0.635177001888302 0.408237791367689 H13B H 0.501902098430300 0.721246149797568 0.211335141282553 C14 C 0.373549105566918 0.823152984744454 0.247416745159779 H14A H 0.357141104641898 0.757917953415309 0.141682231112634 H14B H 0.407081187449929 0.907514126032557 0.196244818526298 C15 C 0.307204936916140 0.884373502695390 0.327113094783893 H15A H 0.321755989654245 0.945064059051877 0.438642167127519 H15B H 0.278976388361438 0.952408490535103 0.237687994565628 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_gk2153_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.267755447330687 _cell_length_b 10.640025862060321 _cell_length_c 11.399886559768163 _cell_angle_alpha 102.344780319962666 _cell_angle_beta 102.470181213596845 _cell_angle_gamma 110.465767445844165 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.147415729259536 0.510846201828462 0.894202348735252 S1 S 0.249425256949759 0.244348118881674 0.577012327178163 O1 O 0.210802503953820 0.653684836802086 0.537283445055874 O2 O 0.370713895619547 0.185358900375983 -0.007117238876498 H2 H 0.327806824555842 0.080264008735826 -0.027424180051944 N1 N 0.205913225289523 0.782340688385936 0.945984170171622 N2 N 0.227627626176134 0.890291750692401 0.894944007828948 N3 N 0.220789931205084 0.485841062881106 0.633183711684774 N4 N 0.262773099627341 0.426303416001647 0.438552910207540 C1 C 0.198733321576060 0.798923564839554 1.072270364387428 C2 C 0.323906631978429 0.776699208007326 1.159807450982211 H2A H 0.428656645570026 0.749701819936620 1.132236807882847 C3 C 0.314268847511801 0.793138606703091 1.282553020122803 H3 H 0.413211306220075 0.777960794415386 1.351987718569488 C4 C 0.180852800701607 0.830309723596082 1.316546106587522 H4 H 0.171740378135960 0.840058113290477 1.411578937432330 C5 C 0.057593021641156 0.853150025765002 1.228104996390694 H5 H -0.046967447512272 0.881194799667644 1.254402771133668 C6 C 0.066221195150170 0.838017976656434 1.105470057131890 H6 H -0.027808884090811 0.856340474168534 1.035851357035394 C7 C 0.239560763119145 0.928815523189712 0.691842325312742 H7A H 0.271217038960481 1.037494547156352 0.745614343122222 H7B H 0.111327613847858 0.888040438196345 0.613897799472353 H7C H 0.346215731030383 0.928505071388937 0.649180607184979 C8 C 0.222841939226974 0.838894291100561 0.775830618098738 C9 C 0.200646715067931 0.695565044207143 0.748136628596722 C10 C 0.188878680529031 0.665032172318561 0.860283786732623 C11 C 0.208832649096569 0.611463224572648 0.631302403374917 C12 C 0.244749911748416 0.388597086632630 0.542087568592390 C13 C 0.294654034372652 0.360421920145579 0.330425794674638 C14 C 0.312651583752572 0.431707121386714 0.240134698113456 H14 H 0.303319092884727 0.533216397219066 0.256959487195550 C15 C 0.342260488465655 0.374533764191751 0.129575406289663 H15 H 0.355364854661241 0.430084148113821 0.059995574793821 C16 C 0.352044575510644 0.242970767203922 0.105560461492915 C17 C 0.341331207930375 0.174852954441214 0.197524140345148 H17 H 0.355374657470563 0.075328911176411 0.182039476266153 C18 C 0.311724817358923 0.231641863397272 0.308285354494460 H18 H 0.301724419802803 0.176469731755318 0.377959363473091 H3A H 0.213521215289128 0.455447226401999 0.711440559878783 H4A H 0.252666516499301 0.521512159097335 0.442723877268859 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_gk2155_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.648075364426457 _cell_length_b 16.213986094715953 _cell_length_c 17.205657051881744 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 97.391873132489252 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.700928170529977 0.691709215432796 0.209728313179141 O2 O 0.631570402479144 0.847430233957283 0.218552385847068 C1 C 0.866964961358118 0.622582233516704 0.171785136506689 C2 C 0.832580736583189 0.584067932229148 0.100573471455339 H2A H 0.765400037879630 0.611120542824586 0.058413649725558 C3 C 0.884358642195184 0.509030575656206 0.084697101949822 H3A H 0.857917868680656 0.477570769249066 0.029407751200387 C4 C 0.968960930951996 0.473542388924045 0.139560409662565 H4A H 1.006938473609269 0.414539379045171 0.126789813189639 C5 C 1.003853326117877 0.512217352080825 0.211332212813764 H5A H 1.068636186251668 0.483475839265304 0.254150119852947 C6 C 0.952540017467047 0.587161422333320 0.227113176226342 C7 C 0.968091057736333 0.639574908428554 0.297205470369846 C8 C 1.040675192518073 0.630990728034236 0.367915544085627 H8A H 1.101428954036207 0.579771445380445 0.377154126756910 C9 C 1.033222369695780 0.689094718025324 0.427016012857328 H9A H 1.088150478771431 0.683094094559918 0.482887368626210 C10 C 0.954180973097419 0.754322816575811 0.415745622959722 H10A H 0.948114543827046 0.797775747062983 0.463371285569065 C11 C 0.883087434169993 0.763861116551948 0.344201760557284 H11A H 0.822403013483370 0.815244075327141 0.335143066468978 C12 C 0.891275680647365 0.706635006325667 0.285114190687185 C13 C 0.820878633583105 0.702656880649106 0.203317361097809 C14 C 0.843902137385791 0.777842998333817 0.152738847899560 C15 C 0.955424324088390 0.812174972555806 0.163823583322969 H15A H 1.020618859197085 0.784895742145230 0.207263395843957 C16 C 0.985613063829559 0.880118535346179 0.121384524500090 H16A H 1.073359344759530 0.904599585696251 0.131744576321446 C17 C 0.902518749671621 0.915994256864941 0.066227458717306 H17A H 0.923754008575751 0.968777976806174 0.031626272961989 C18 C 0.791872600264325 0.882323430308533 0.053977328052113 H18A H 0.727886396020766 0.908436327376968 0.008966255221456 C19 C 0.760084717641318 0.813373981353648 0.095917438206019 C20 C 0.642505878307592 0.778960388835873 0.066542293746845 C21 C 0.639731602284103 0.732084764302528 -0.002539721671681 H21A H 0.721411042649543 0.720839517149832 -0.025287158649403 C22 C 0.537344526074656 0.702082672296392 -0.043350494213912 H22A H 0.539592579580480 0.666359540958180 -0.096699395853510 C23 C 0.432992950565117 0.719888418205952 -0.015510147397375 H23A H 0.351533372996509 0.697769193889190 -0.046511428255312 C24 C 0.433837168460345 0.766446410740261 0.052359920797578 H24A H 0.352231205463121 0.779812325765869 0.074227073096623 C25 C 0.536387172554381 0.796274260404148 0.094600498382129 C26 C 0.522785713819830 0.847248898633535 0.167704143051373 C27 C 0.481867198484170 0.935561126880914 0.148490665012669 C28 C 0.534693054012410 0.996242719757096 0.108693105408421 H28A H 0.614334346927557 0.983435777621960 0.084017727016870 C29 C 0.483772281433184 1.074587487090644 0.101183575360871 H29A H 0.523292499576256 1.123115732401247 0.069858421671810 C30 C 0.382085927781093 1.091256278506588 0.133543509672427 H30A H 0.344606660784434 1.152763347315449 0.128400560170576 C31 C 0.328252260025456 1.030020823931444 0.173046647108506 H31A H 0.249929694198083 1.044063780330885 0.198791589121193 C32 C 0.378766376431071 0.952028177246282 0.180369963152723 C33 C 0.344862456708129 0.877827491695411 0.220510446789128 C34 C 0.252201413394746 0.863641605095347 0.262731835100348 H34A H 0.189575847158502 0.911972742140774 0.270112897838949 C35 C 0.241457285786541 0.785886869548272 0.296166249474657 H35A H 0.169702816159536 0.773515268930331 0.329336695015511 C36 C 0.322505855542985 0.723840889818911 0.288135515903698 H36A H 0.313611921671789 0.663962151267625 0.315409718445979 C37 C 0.416133480446946 0.738275533066767 0.246400433150438 H37A H 0.479567543421591 0.689975106671386 0.240972412017752 C38 C 0.426288367704261 0.815299746491272 0.212713068953743 C39 C 0.536107828343538 0.529691951224414 0.118217355949899 H39A H 0.583669829091390 0.471541762282720 0.124967612186731 H39B H 0.578654869784313 0.575185854672308 0.159763621601596 H39C H 0.538103860961509 0.555703604505380 0.059595867614785 C40 C 0.413594019135359 0.517213696568150 0.133093215226329 C41 C 0.227147787722730 0.579076339470910 0.127093653091029 H41A H 0.226434535408977 0.574930779741383 0.190658753224267 H41B H 0.188925919314144 0.522015690585798 0.101122347724626 C42 C 0.165487005749813 0.655271489660310 0.092898026617400 H42A H 0.073761911619708 0.651628858528350 0.100895378583446 H42B H 0.171514914378344 0.660603134735596 0.029983148759824 H42C H 0.201700883706474 0.711067092024376 0.122495422472004 O3 O 0.374427189668911 0.454769560479939 0.161039645924209 O4 O 0.347391030375845 0.583374588432348 0.111937488718997 H2 H 0.671928421449335 0.747047774240124 0.223012300665894 H1 H 0.624021005171865 0.885048192467507 0.262985216390657 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_gk2156_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.054422008478367 _cell_length_b 9.533835085630232 _cell_length_c 10.250090581354812 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 104.062421349598409 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.218659910376422 0.672267644675186 0.242375092128634 O1 O 0.429252072322666 0.632122127185595 0.586941817567504 O2 O 0.228760713697239 0.577998623932219 0.127152640355710 C1 C 0.303144868646079 0.613612403695957 0.393156643402630 C2 C 0.310894635297117 0.478676622516986 0.459242386568722 C3 C 0.261160698065298 0.348064303706286 0.432140528534613 H3 H 0.200357958453718 0.330215812950423 0.340188392818364 C4 C 0.291355008942912 0.241758846613187 0.527121629228124 H4 H 0.252492507790743 0.140059382279745 0.511284296998463 C5 C 0.370007724230170 0.263213999695771 0.646077145747559 H5 H 0.390767795867862 0.178251513581946 0.718531118513879 C6 C 0.421864867008655 0.391942427667502 0.673808076496835 H6 H 0.483922989346225 0.409177068239609 0.764444288284315 C7 C 0.389869396698506 0.496489004050606 0.578674959143782 C8 C 0.375689984673323 0.701188296974843 0.472734426149993 C9 C 0.094173811230235 0.628551972924634 0.280405410543901 C10 C 0.022188244417336 0.549932122038264 0.186331156679106 H10 H 0.046485841295223 0.506571754178109 0.100385616664142 C11 C -0.078670840343236 0.526983122066274 0.206049766802040 H11 H -0.135655979984615 0.466678267479501 0.132059901631583 C12 C -0.105920750189161 0.581851047058113 0.319122500399291 H12 H -0.184447868083652 0.564072701806950 0.334656520059477 C13 C -0.032351552700460 0.659662218327322 0.413327047247477 H13 H -0.053425538796441 0.701047285174273 0.502288847188516 C14 C 0.068132236554493 0.684246121282243 0.394183903085415 H14 H 0.125576200684304 0.745714473471490 0.466811265156286 C15 C 0.403296581387756 0.849891826765244 0.460678726854015 H15A H 0.367309005599890 0.888334973760720 0.359259150390323 H15B H 0.489265713176564 0.861671102461870 0.480376609063479 H15C H 0.373019307998391 0.913344140137566 0.532694883306910 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_gk2159_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.536541746299704 _cell_length_b 4.510192005329619 _cell_length_c 17.695771558920473 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 109.555663652969912 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.156088991325234 0.525480512038352 -0.068829397076758 Cl2 Cl 0.419854418027987 0.617790488739158 0.405681664607919 C1 C 0.220004609652394 0.375115196285053 0.131560819761968 C2 C 0.286087343418887 0.454774012769587 0.086459234666944 C3 C 0.368474733548720 0.648450375677905 0.118963676480803 C4 C 0.388221306479878 0.771049779053150 0.195667319102461 C5 C 0.325975922847632 0.701898614031854 0.241229981899407 C6 C 0.240429851444369 0.499655607723404 0.210087056529684 C7 C 0.174205381753057 0.418385685769156 0.254053376894188 C8 C 0.092305703876049 0.223092830140950 0.222705103098374 C9 C 0.072606404167731 0.099859831659533 0.145825521431217 C10 C 0.134820162031153 0.175912363345421 0.101159365472268 C11 C 0.267678650986597 0.336662561400480 0.004241763834677 C12 C 0.346887392674048 0.852206451605200 0.320037654018708 H3 H 0.418226652354962 0.710317078313261 0.084224572407197 H4 H 0.452553496659080 0.927937459766141 0.218793239974007 H7 H 0.188816583011437 0.508614570995272 0.313874829138410 H8 H 0.043480227013702 0.160195448956039 0.258019191571290 H9 H 0.008903397491585 -0.058352195053633 0.122101413666156 H10 H 0.118877159317215 0.078598573734630 0.042013432132954 H11A H 0.247595664166727 0.101048510408215 -0.002526469224178 H11B H 0.334636504382777 0.378209204684459 -0.015578387795533 H12A H 0.275613440743301 0.913597373209400 0.332211729694505 H12B H 0.395993281845372 1.048242867413081 0.325242366131863 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2741_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.244199004620823 _cell_length_b 16.004958144829843 _cell_length_c 11.653240056881078 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.141462576682841 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.268279711837483 0.966949749992423 0.629536615870325 O2 O 0.162062093684035 0.912757598801956 0.552076480230155 H2 H 0.300461996240944 0.922032027585407 0.519824465581267 O3 O -0.471843811616802 0.957506897213799 0.459053254212021 C1 C 0.075626305874677 0.993882608522426 0.566518126953232 H1 H 0.202490923208425 1.041527244910283 0.573197013531735 C2 C -0.048990871127451 0.997663955146837 0.672928911818852 H2A H -0.070841671947291 1.063438151912163 0.696174559379069 C3 C -0.300384295525620 0.977458703711641 0.514567516467137 C4 C -0.104218691009283 1.015278925531912 0.469588534175298 H4 H -0.129494655621477 1.083505115093578 0.473529195868908 C5 C -0.068507679309392 0.989134555348747 0.347742022332890 H5A H -0.029038653071585 0.922518533147177 0.344984188729923 H5B H 0.065481935487095 1.024339830150399 0.317904114686770 H5C H -0.212548979766024 1.000874682081173 0.287674631871822 C6 C 0.042261260756427 0.947581549090610 0.777358581136087 H6 H 0.063710957813376 0.883215155388832 0.747744219222505 C7 C 0.265394612339736 0.982382225361718 0.819956653023631 H7A H 0.377935800368745 0.973930038997254 0.754920733252289 H7B H 0.331135479478484 0.949637823397544 0.898628341932243 H7C H 0.258959549830059 1.049370255584394 0.839537792299243 C8 C -0.112954041736313 0.944572111085092 0.873251236595367 H8 H -0.267874081544663 0.921706123743564 0.830223852801588 C9 C -0.153939272993598 1.029755974202641 0.926268218272967 H9A H -0.272515039978777 1.024466227912807 0.988864247283467 H9B H -0.217426576781229 1.074798740424885 0.860277624511688 H9C H -0.007014998448291 1.056684348043755 0.971749714542180 C10 C -0.036268468409510 0.878616905542040 0.960237448287970 H10 H -0.017142804404716 0.816313362496466 0.923698573295341 C11 C 0.008645234625526 0.888691941666600 1.074024826423836 H11A H -0.006959808769645 0.949125262350795 1.115245910518820 H11B H 0.060584581505104 0.836343606172589 1.129962449802747 O1' O -0.665209663212718 0.715867255991279 0.459003914882688 O2' O -0.222489459213598 0.680031587172549 0.383435084538368 H2' H -0.090194817855965 0.692562120813335 0.346260558700323 O3' O -0.861431746283947 0.718741179633007 0.285706059179525 C1' C -0.321669207780735 0.756836275721818 0.407398160769876 H1' H -0.200532204800416 0.806427295611172 0.424333369585777 C2' C -0.452550743680060 0.746942976145597 0.511119283869400 H2'1 H -0.483079461335627 0.809031093538917 0.546018129505225 C3' C -0.693712744144261 0.736278996880518 0.346208128664796 C4' C -0.499193796042197 0.781533459547545 0.310513893444770 H4' H -0.533098390333106 0.848580844047868 0.321854372023255 C5' C -0.453723562196068 0.764651554137625 0.186850445227876 H5'1 H -0.320182321954835 0.803524483235227 0.163967942611713 H5'2 H -0.595818463399665 0.778933128599140 0.126523633919592 H5'3 H -0.410685244226626 0.698938862677360 0.176204636877521 C6' C -0.361000177762033 0.688723139591021 0.607001605459986 H6' H -0.340118284008981 0.627276915464359 0.567411678504823 C7' C -0.139442338657124 0.721289513842938 0.656488262188478 H7'1 H -0.024400413020642 0.719460097016668 0.591869366237714 H7'2 H -0.075489911629446 0.683470071531585 0.730909449859289 H7'3 H -0.148990901873066 0.786235217130930 0.685505763356831 C8' C -0.516258912167648 0.676613141627085 0.701791842557705 H8' H -0.672764280006590 0.658763583486780 0.655376326824032 C9' C -0.552574551213939 0.755597034469518 0.770871384383888 H9'1 H -0.404687189251458 0.776374616390650 0.822313402230992 H9'2 H -0.673348882212094 0.744214690460695 0.830918945391356 H9'3 H -0.612126505862982 0.807174332651328 0.714218097096912 C10' C -0.442094318840976 0.602434742282055 0.774939293966723 H10' H -0.422824727158537 0.545099222644572 0.725860442490164 C11' C -0.400161417653694 0.600057572722544 0.889667099949723 H11C H -0.416637771613838 0.654630877068701 0.943957977473434 H11D H -0.348360639088270 0.542293887254114 0.933483012903241 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2742_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 5.997200182920635 _cell_length_b 22.328054369448754 _cell_length_c 9.758970470010480 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.895608879015271 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.592370787407922 0.118996422559283 0.325341056637777 H1 H 0.541588527700738 0.142735833230867 0.230902521045296 C2 C 0.668705567494629 0.060100070046186 0.321760930305372 H2 H 0.673509003159759 0.037280028836945 0.223518983726438 C3 C 0.742706135039312 0.030932740972756 0.442807906684135 H3 H 0.800584599572897 -0.015192505538148 0.439608706441505 C4 C 0.740674011231131 0.060933934030888 0.568150693639783 H4 H 0.797763044413756 0.038440654351778 0.663137533638787 C5 C 0.660409859406906 0.119386311627991 0.573702297688111 H5 H 0.654506625138126 0.142325711378544 0.671515253942521 C6 C 0.585849961763365 0.148231268794128 0.451923033073231 C7 C 0.651321445532076 0.256597333980215 0.503376285906282 C8 C 0.553619809384678 0.309073574191215 0.435108237937985 C9 C 0.365544784219479 0.290228878284029 0.354165035109229 C10 C 0.202491200353317 0.327638179555643 0.271582381378849 H10A H 0.190729815317854 0.314217426883036 0.163287680452170 H10B H 0.255536505348151 0.374444034212373 0.280071245074398 H10C H 0.033729400149497 0.323516995521415 0.307362246145254 C11 C 0.137898723659847 0.196323190077393 0.341787334864968 H11A H 0.042678162043078 0.199283861663957 0.433806393144993 H11B H 0.173983554254637 0.149388270691580 0.320132068153373 H11C H 0.039896720737056 0.215537699453275 0.253798127969984 C12 C 0.821217897449552 0.381009809016517 0.499653187677552 H12 H 0.925240516770094 0.347341421081320 0.555401500009839 C13 C 0.908935652347714 0.441609620955539 0.498385810435190 C14 C 0.784899363591560 0.489906105510336 0.439866475039727 H14 H 0.617308183579343 0.481191134597875 0.394426385919505 C15 C 0.874474852433133 0.547082421185104 0.441591071773188 H15 H 0.776286067276585 0.584251976009544 0.397260741351716 N1 N 0.511103145812923 0.208474389786744 0.458646988475274 N2 N 0.347010509413812 0.229708457136278 0.361680002669551 N3 N 0.630889517148971 0.366957536122548 0.436165811049113 O1 O 0.823973179788748 0.250282371821755 0.580599364238517 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2743_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.295077138865430 _cell_length_b 28.805647226752232 _cell_length_c 7.345767466001024 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.309950795729421 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511855702503615 0.796618279895546 0.902832159891794 C2 C 0.443920380339260 0.760762005164971 0.867061251869127 H2A H 0.464405402477067 0.725324549681743 0.901610653451322 C3 C 0.351960109177491 0.770427198741238 0.783873392859762 C4 C 0.324334571362760 0.816400948183677 0.740808071299871 H4A H 0.250426042963402 0.822908628507266 0.680352929698493 C5 C 0.390575688914644 0.851907592812485 0.775421927058931 H5A H 0.370767618493707 0.887514864015950 0.742239411326308 C6 C 0.488173213103841 0.843531587469674 0.853212354547197 C7 C 0.583571711586787 0.956916250796475 0.850869481048932 H7A H 0.657662956265884 0.952991727070729 0.918175942900602 C8 C 0.550610912914959 1.002900646587245 0.793365522320256 C9 C 0.455573258241356 1.009362893793697 0.707641016047433 H9A H 0.407488089117783 0.979354614086075 0.684435218229328 C10 C 0.421441413859382 1.052718095586536 0.653286744338279 H10A H 0.347366882315615 1.056589741585839 0.589401272963926 C11 C 0.484343212030506 1.091055133257363 0.681506029336623 C12 C 0.578635434009806 1.086575154388916 0.765247387023114 H12A H 0.626428524726225 1.116730094758389 0.787955035747034 C13 C 0.610093878816296 1.042782551422429 0.823091208113730 C14 C 0.056919561447065 0.401636405547437 0.216265319583926 C15 C -0.007768033492970 0.437888563274406 0.167222606050240 H15A H 0.016347914709452 0.473467788096601 0.187851839445340 C16 C -0.101863491898435 0.427993215363635 0.093498307275136 C17 C -0.134178554698731 0.381821250425338 0.071800591112811 H17A H -0.210179299449303 0.375134477160372 0.021682475420041 C18 C -0.070732940379364 0.345982304110283 0.117806858158222 H18A H -0.094883743007201 0.310213513306052 0.103285120469371 C19 C 0.027802514708013 0.354248434110411 0.189448383623081 C20 C 0.108857421484091 0.239226378585220 0.250365707699806 H20A H 0.184299544781502 0.243214407533275 0.312290146449923 C21 C 0.069137223246581 0.192678261238781 0.219205748268044 C22 C 0.122853542240944 0.152399736228599 0.270637850852992 C23 C 0.084610775407090 0.108025874757825 0.239392576209431 H23A H 0.127433696836345 0.077520999678152 0.280845971233132 C24 C -0.010025412920563 0.103439170673071 0.157224492208883 C25 C -0.066453172572368 0.142392543233150 0.104297488680301 H25A H -0.139835741095250 0.138265834599712 0.037721341577584 C26 C -0.026389307097958 0.186135503737069 0.135122969927394 H26A H -0.068872328135036 0.216649730415763 0.092586619748354 N1 N 0.151782549636156 0.414494580540661 0.301254693746420 N2 N -0.169071528101962 0.465454505014569 0.040552705221173 N3 N 0.284647550198200 0.732716627885731 0.736837362285048 N4 N 0.606419899921130 0.783585872554432 0.988007392705297 N5 N 0.523159369420928 0.922241652561139 0.822786568038226 N6 N 0.552882279153014 0.879518432025497 0.877247570684011 H6A H 0.622316795322814 0.872618545376373 0.936354884486393 N7 N 0.052895699159231 0.274291392121213 0.204418485051458 N8 N 0.088315597393673 0.317576738188993 0.232858148424423 H8A H 0.158872697821126 0.324758615940225 0.286718176486759 O1 O 0.205932644807602 0.742122781517864 0.648135048329204 O2 O 0.308663962830029 0.692512740918495 0.784574875081757 O3 O 0.672865167647948 0.814148614166224 1.009999503806818 O4 O 0.619188524348498 0.742643460254235 1.038306456893511 O5 O -0.141297223392853 0.506249800211728 0.068531956085154 O6 O -0.252014464594071 0.454895736997393 -0.030505655303003 O7 O 0.168295456685191 0.455864163587277 0.338690214032054 O8 O 0.214638853578703 0.382903340017595 0.337419657570172 Cl1 Cl 0.444120501468216 1.145918046624247 0.615876799691381 Cl2 Cl -0.057265248573835 0.048187406803200 0.121977352619102 Cl3 Cl 0.238839583867644 0.155649788955034 0.381737879276281 Cl4 Cl 0.724356310870215 1.039629393181206 0.939645538123122 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2746_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 _cell_length_a 9.658207795548305 _cell_length_b 14.852883021099050 _cell_length_c 20.671910710869948 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.232441023496378 0.077471560766257 0.674363350580227 Cl2 Cl 0.677300100709972 -0.132379397461817 0.715241464523388 O1 O 0.146249261098836 -0.066216364792307 0.581555530718616 O2 O 0.641531174809833 -0.041564135198659 0.586843338571381 N1 N -0.084045090219070 -0.088844250413293 0.564524250388367 H1N H -0.184630564494716 -0.072109552024069 0.576121231218495 N2 N 0.426704024500975 -0.037075816729799 0.541284358193877 H2N H 0.322488659221543 -0.046401351986721 0.548451737864788 C1 C 0.055041393249842 0.063976507596295 0.687632242116011 C2 C -0.022178471826935 0.011200258296659 0.648466543057966 H2 H -0.133480450098578 0.011847353749625 0.657292037567905 C3 C 0.022895424515534 -0.049001674180267 0.595793308105268 C4 C -0.061179977831833 -0.153706327633357 0.512965194168878 H4 H 0.028437249670776 -0.194862870768788 0.527245431320345 C5 C -0.000989958784941 0.114407985964028 0.742997335088519 C6 C -0.126612547886465 0.087722655767936 0.771885312386786 H6 H -0.180896557861432 0.028157121253783 0.754654890485214 C7 C -0.182531596352009 0.136468670522048 0.823012737077778 H7 H -0.280302207081410 0.115201267996180 0.844210993549303 C8 C -0.113911216514295 0.212304725047511 0.846772128298987 H8 H -0.158574130185263 0.251417060718301 0.886075103861963 C9 C 0.011736556624410 0.238425681046543 0.819390666643219 H9 H 0.066268719706536 0.297204214067809 0.837729886267780 C10 C 0.067606443729730 0.190072615035654 0.768066251864356 H10 H 0.164491601459323 0.211876381267382 0.746430944115297 C11 C -0.188386688802358 -0.214566763437998 0.507056532936312 H11A H -0.209653532496938 -0.248174328765341 0.553195076313886 H11B H -0.171166316002649 -0.266359568043917 0.470210687854840 H11C H -0.279866336896215 -0.175126828385010 0.493315179564504 C12 C -0.024597569509251 -0.109801245977173 0.448727830227443 C13 C -0.055842812268446 -0.019873704625411 0.435147557810555 H13 H -0.106321023964536 0.021315223663968 0.471842505848799 C14 C -0.022445797425214 0.017274964616139 0.375060021275859 H14 H -0.046158012142239 0.087578768142016 0.364958322788767 C15 C 0.042915568048501 -0.035161346125206 0.328148933680666 H15 H 0.069928297131312 -0.006519264306920 0.281453359197417 C16 C 0.075111327591777 -0.124718772223347 0.341646594458136 H16 H 0.128548608495991 -0.165431991330023 0.305821534751645 C17 C 0.040809572130308 -0.161866639319178 0.401337859550583 H17 H 0.065720382976176 -0.232059076720753 0.411349613936919 C18 C 0.498873687795386 -0.134440107855383 0.700981472584325 C19 C 0.444258040602012 -0.099875152508746 0.646226024014572 H19 H 0.332441722876360 -0.106662079329544 0.640963959001224 C20 C 0.514323740074645 -0.056949496707235 0.590685542068119 C21 C 0.475924231372879 -0.008776360300206 0.477636959348366 H21 H 0.571592846134340 -0.046792208701799 0.468063498080496 C22 C 0.416290658775312 -0.176823082630382 0.752627093022338 C23 C 0.278398175634306 -0.149620372060369 0.762864895950859 H23 H 0.234224509711649 -0.096221832193142 0.733317392491005 C24 C 0.199372068980619 -0.188411408615202 0.811711053682573 H24 H 0.093842932272030 -0.165427020995663 0.819942978023180 C25 C 0.254670147689283 -0.256618084895060 0.850292714529079 H25 H 0.192269138501681 -0.286778337451410 0.888378315794945 C26 C 0.390659376456722 -0.284981636305856 0.840172938416946 H26 H 0.433915582063734 -0.338366585500571 0.870021912995004 C27 C 0.471439289818082 -0.244409869846721 0.792673752178925 H27 H 0.578207726434643 -0.265752978220043 0.786104872714844 C28 C 0.366909717129456 -0.033669907411239 0.426868532354843 H28A H 0.345841581407277 -0.106093581355345 0.427439478708838 H28B H 0.403685524458286 -0.015487183333655 0.378488034536577 H28C H 0.269564171360672 0.002435985323917 0.435632254747894 C29 C 0.512345591351327 0.090651723108764 0.472544572995777 C30 C 0.443417775230108 0.156573832417362 0.508353199469735 H30 H 0.365008791462330 0.136590317086531 0.543441055531271 C31 C 0.474308595704883 0.247605107917807 0.499592454758394 H31 H 0.419700722859008 0.298075877751257 0.528022285037145 C32 C 0.573742950163501 0.273903926837391 0.454492543160742 H32 H 0.597957117397241 0.344903820956190 0.447837332685569 C33 C 0.642181577607629 0.208392359985880 0.417986136043592 H33 H 0.719711020696247 0.228266190156060 0.382434077636444 C34 C 0.611940002436080 0.117493320705834 0.427182757015632 H34 H 0.666038773441968 0.066503687979944 0.398809699453048 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2750_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 6.022741013473040 _cell_length_b 13.025214846681724 _cell_length_c 8.869970751462608 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 104.350126047122558 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N N 0.037392130040044 0.460067476459504 0.051698862883630 C1 C 0.336821734532888 0.406882684787771 0.270383213734702 C2 C 0.569758534298676 0.418570219427195 0.351689904211484 C3 C 0.667316262382517 0.344069692799078 0.462067759489512 H3 H 0.847425791102396 0.351145693825285 0.523325001543227 C4 C 0.539779911735898 0.261323395816194 0.494757954737805 H4 H 0.620173707906253 0.205141913608014 0.582256488834678 C5 C 0.308915784947278 0.251002971680853 0.416096884048945 H5 H 0.206659216904578 0.187880272192681 0.443121384285015 C6 C 0.209879488687455 0.322902042843739 0.304197053972789 H6 H 0.030851117464658 0.316279864476617 0.241105508259000 C7 C 0.229790604955655 0.480550483648248 0.151212901767331 H7 H 0.314073069207160 0.554485101337881 0.144274556438123 C8 C 0.712163587274947 0.506910262032757 0.319776337687330 H8A H 0.650950643750035 0.580627891372546 0.354289684932984 H8B H 0.710279904473147 0.512507030568837 0.196116399473108 H8C H 0.891033003244476 0.497354414105968 0.384189982442091 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2751_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y,z+1/2 4 x+1/2,-y,z _cell_length_a 6.663716842285640 _cell_length_b 19.883557658551926 _cell_length_c 7.509817386910111 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O2 O 0.898327850211149 0.423801220717377 0.420114119512336 O1 O 0.979359776715056 0.376528806643410 0.151399184489467 N2 N 0.701330032999913 0.342656390533977 0.314773870991763 N1 N 0.674280584005760 0.285440611044271 0.216814523479340 C6 C 0.498869568297778 0.184447048171784 0.160204281182307 C8 C 0.511050095974748 0.251293203686352 0.245905980584921 C9 C 0.869438518733423 0.380002030092205 0.283467444655861 C4 C 0.633402274260254 0.165716164500053 0.024461121038800 H4 H 0.741313416296344 0.202469571242951 -0.022789157894112 C5 C 0.359430223483209 0.136467310716751 0.219975031641278 H5 H 0.254007898392962 0.148653339441377 0.325664592261694 C7 C 0.345888228211530 0.274862247045295 0.366613350835991 C2 C 0.629111541918419 0.101422597469143 -0.048243399932327 H2A H 0.733295506236874 0.088578284673555 -0.154707960827145 C1 C 0.491631710546807 0.053771649490320 0.014417991885348 H1 H 0.489163244937324 0.003221659063714 -0.041401602073784 C10 C 1.076180258514424 0.465172950005738 0.409290647468399 H10A H 1.050107854223628 0.507743166388945 0.498165940954980 H10B H 1.100224834658801 0.483005413241929 0.273167479418999 H10C H 1.206989836477844 0.436282688897061 0.454041168041954 C3 C 0.357001841112463 0.071749214751698 0.148295031421886 H3 H 0.248184960839447 0.035385541423707 0.197355020149154 H10 H 0.630472918726528 0.349549918869410 0.436606712803157 H11 H 0.203504522917033 0.249976276092978 0.337063683204133 H12 H 0.324007549594003 0.329189648290507 0.351090469908446 H13 H 0.382507400348494 0.265798152884024 0.507254474797152 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2752_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 _cell_length_a 7.658370503720709 _cell_length_b 10.820967873797116 _cell_length_c 27.179987305720463 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.018462448634290 0.460345036351420 0.923582245404659 H10H H 1.091365001981340 0.387241783851621 0.916617574791273 O2 O 0.321670341792888 0.306925996698909 0.673323975232605 H20H H 0.264774736509817 0.305493031785799 0.640696538727446 O3 O 0.236240211154540 0.295868731547984 0.573256726111477 O4 O 0.799047579819446 0.530938226349870 0.594731823091019 O5 O 0.788263442447318 0.740677374031559 0.592410734865577 C1 C 0.934530776902469 0.544749156815973 0.790087062141027 H1A H 1.025128899207821 0.564521360910258 0.759771242251297 H1B H 0.854851654512765 0.628333080818483 0.795451300702651 C2 C 1.039081177371456 0.519093614579091 0.836872390863803 H2A H 1.128335898068013 0.440556550958306 0.831412255721771 H2B H 1.121054143711488 0.599023246533076 0.846172289703326 C3 C 0.919968635092388 0.489393951863923 0.880185110635476 H3 H 0.843091289064654 0.571809809021670 0.889881211582398 C4 C 0.796391839851217 0.383047229981561 0.866607591769238 H4A H 0.877905425613610 0.299202951362891 0.863750909554033 H4B H 0.703718690804800 0.366715520272944 0.896684925464594 C5 C 0.699661162458516 0.403333322409020 0.818936932944265 C6 C 0.525780807229478 0.390378019717663 0.816256935991482 H6 H 0.452871700022631 0.368084282122839 0.849676897706781 C7 C 0.422473067986772 0.401839981121465 0.769706646619740 H7A H 0.349230534238144 0.489726012016852 0.769841282466075 H7B H 0.322956803168289 0.328779275770766 0.767974348987727 C8 C 0.539002494397023 0.395178399824716 0.724054883111002 H8 H 0.588844169084038 0.299794844920542 0.721721700384213 C9 C 0.695678786931683 0.482808809881141 0.730925340653125 H9 H 0.642991480301680 0.573538865879799 0.742157183817351 C10 C 0.812234571073030 0.437566248494288 0.774624494157021 C11 C 0.803313860451316 0.502672125885345 0.683640102482783 H11A H 0.890798747049307 0.582225163541835 0.688206385103648 H11B H 0.886605707524859 0.422431471748359 0.676062549255632 C12 C 0.689345044373609 0.525460500483424 0.638862880464519 H12 H 0.623719438680684 0.615197507346082 0.641877763450428 C13 C 0.555134265827355 0.421220741699366 0.629927676498607 C14 C 0.434685866871584 0.413366103429444 0.676397946667563 C15 C 0.323219850580366 0.530983898715321 0.672036536579611 H15A H 0.393967332026512 0.613053812580324 0.684989017047879 H15B H 0.205039606134906 0.522874269313959 0.694489232477973 C16 C 0.280978822844377 0.539834684789738 0.616665725391820 H16A H 0.273263321861085 0.635610422575289 0.603944338877286 H16B H 0.154201011692536 0.496861310126690 0.609028731064093 C17 C 0.426671230942216 0.468284070924502 0.588645976827519 H17 H 0.499273850899217 0.528926671536220 0.563646237615553 C18 C 0.647005195440052 0.298683003715965 0.619114278172801 H18A H 0.731514386498388 0.271910987098874 0.649821452660200 H18B H 0.729748420531103 0.304700802289939 0.586340319060999 H18C H 0.552396513324631 0.223942411163041 0.614284150475591 C19 C 0.921397629267692 0.323496333409522 0.759894712752286 H19A H 1.025666320663277 0.346077397539686 0.733728417693931 H19B H 0.838548745312166 0.251960217740434 0.743404046006931 H19C H 0.984459915568191 0.281712753405493 0.792034034323113 C20 C 0.356317349377511 0.362146389689637 0.557852094876965 C21 C 0.440596319566078 0.339417129866549 0.509161807277958 H21A H 0.581617823494618 0.325297551756220 0.514072849244295 H21B H 0.431250305810574 0.420564594750351 0.484777151277360 H21C H 0.384755748871030 0.258417542989500 0.491018143647051 C22 C 0.828516044505429 0.641267528830894 0.572893747185270 C23 C 0.908106141572571 0.631430942157949 0.523290998479183 C24 C 0.923840749179310 0.750531071613086 0.495320218776669 H24A H 1.008788401922081 0.816700564871750 0.514438280952187 H24B H 0.795946364918743 0.795530807008578 0.491697842401049 H24C H 0.976190653240649 0.734908702668964 0.458416556204156 C25 C 0.956728465773412 0.519538775785905 0.506011228260088 H25 H 0.937686132262184 0.440733879502325 0.530410987944352 C26 C 1.032132599883802 0.490674855996412 0.456968578742191 H26A H 1.070991304129683 0.572158810089849 0.435859458829908 H26B H 0.936302414849026 0.438056601743833 0.435176147965663 H26C H 1.146900308012799 0.430653775680971 0.460499459237530 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2754_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 9.421917881955734 _cell_length_b 10.990218453679526 _cell_length_c 10.196641397721653 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 98.284961596292590 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459469105380397 0.225554311401947 0.908437890872258 C2 C 0.568508482313175 0.243676674451741 1.014618539502792 H2A H 0.561540741799879 0.321280313383567 1.079530448028059 C3 C 0.466232314916554 0.122498810814039 0.825745953187773 C4 C 0.344492895819866 -0.000121366495422 0.651661710592025 H4A H 0.237981780004632 -0.001365375606590 0.593138039494141 H4B H 0.358622464618269 -0.080578216038030 0.715956443062003 H4C H 0.426436842524079 -0.000614012388463 0.585202684603635 C5 C 0.580100819767949 0.041943279112526 0.849340417935365 H5 H 0.585207287643365 -0.038274564679985 0.787840083964372 C6 C 0.681185746528150 0.161088625505266 1.040044098659743 H6 H 0.763795874728018 0.175142488223437 1.125021951388177 C7 C 0.688440885147291 0.059399229230344 0.958374769517151 C8 C 0.800903827502819 -0.030416728334395 0.990678187871502 H8 H 0.864194985423247 -0.026579221696913 1.089767029582416 C9 C 0.959090954445123 -0.281308045578949 0.859594559398028 C10 C 1.090997500787570 -0.459465615715283 0.830523179461206 H10A H 1.166302567444414 -0.518543571529361 0.891758772870613 H10B H 1.144396748177743 -0.413654929345333 0.755907442011748 H10C H 1.000801569533551 -0.513647607869743 0.782422699410677 N1 N 0.821923932231847 -0.114488046844064 0.906823516610924 N2 N 0.920879749076527 -0.201697188402502 0.950288782487601 H2B H 0.950390902567451 -0.216712723474554 1.050009939295938 O1 O 0.348935150611194 0.305479794999010 0.887343996946570 H1 H 0.272089369298648 0.276889799927994 0.817390614736546 O2 O 0.351399859680098 0.109399124737750 0.728323334539151 O3 O 0.924985975965119 -0.271904089770706 0.738023118945059 O4 O 1.041533428846513 -0.371677341142441 0.919907312495546 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2755_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.502545314303322 _cell_length_b 15.352995934511231 _cell_length_c 10.632454666602852 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.682890034632834 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.555787559474007 0.346184683142453 0.499814690940784 O2 O 0.265496508694517 0.147012307299906 0.789152786315615 O3 O 0.199098403247075 0.088807992308269 0.563962866526000 O4 O 0.334195312809416 0.069643975312996 0.374365874359722 N1 N 0.722650012022214 0.300495606624073 0.763767901653916 N2 N 0.647101584245018 0.289505240016350 0.668007364184405 C1 C 0.852464188250313 0.134148938113419 0.960288740658927 H1 H 0.803830459155921 0.078140237270196 0.932313169206787 C2 C 0.931244402890367 0.123278877499604 1.057438000343524 C3 C 0.947279817549281 0.042741873258967 1.120666665896963 H3 H 0.896961423764616 -0.012815142534229 1.094929481423669 C4 C 1.026633758034238 0.034079352432803 1.212686001490295 H4 H 1.037907463727919 -0.028381976298928 1.259928827479637 C5 C 1.093622979773600 0.105227117146364 1.245423282383612 H5 H 1.155752481149404 0.097714235068572 1.318442019126835 C6 C 1.079435064036662 0.184634185243881 1.186251590138042 H6 H 1.129644476380513 0.240284164298595 1.212094526563072 C7 C 0.998102844364858 0.195846597984717 1.092144626265886 C8 C 0.981653130550316 0.276657587993116 1.029158120163182 H8 H 1.035452016747501 0.330492120944085 1.052801010120652 C9 C 0.903194167531355 0.285595876755284 0.937257405781490 H9 H 0.893283743673219 0.346337047926434 0.885950950042688 C10 C 0.836515370690673 0.213963099856225 0.901327392424444 C11 C 0.754612281740666 0.224187624201134 0.802356145233069 C12 C 0.696509294462698 0.150173168224311 0.737165274235961 H12A H 0.642949214328067 0.118770217069535 0.803744619417905 H12B H 0.750801179277772 0.100450489614471 0.701708366542366 C13 C 0.632161823747162 0.196379045786620 0.630465987297354 H13 H 0.670812431739551 0.187913551393570 0.539678906513692 C14 C 0.516736596089005 0.167631480617128 0.615332142901697 C15 C 0.483274848025807 0.130448865800322 0.500955346758033 H15 H 0.539113210706379 0.126328561201657 0.424689109812494 C16 C 0.377499937561164 0.102186687732693 0.484420595736998 C17 C 0.305538910622777 0.109701267578558 0.582793966287850 C18 C 0.340690479686831 0.145299196564955 0.698726408622840 C19 C 0.446300972165616 0.174960919059595 0.714737459602113 H19 H 0.474334811081791 0.200811805433618 0.805122833614908 C20 C 0.294403476934722 0.187021392642882 0.907507053827987 H20A H 0.365880674711871 0.156852770068198 0.951306278406551 H20B H 0.225222815194303 0.178129909397481 0.966803228875178 H20C H 0.309104762642082 0.256845362745131 0.895041132698241 C21 C 0.176930507780712 -0.003014438370204 0.558472173765095 H21A H 0.221928199909352 -0.034631775537864 0.483970115525377 H21B H 0.091057255217357 -0.009094467290187 0.537242982091106 H21C H 0.196155521805848 -0.034248172687813 0.649129626271351 C22 C 0.400821944998113 0.067075365519502 0.267341309135270 H22A H 0.434116484024463 0.131696896581338 0.247470209539472 H22B H 0.348704463285338 0.047064386075402 0.188151430994253 H22C H 0.465261717568331 0.019224898706635 0.281383293891655 C23 C 0.611483184370602 0.358646975539652 0.596954013269348 C24 C 0.642750367904338 0.448236816964134 0.642279918157751 H24A H 0.726849002549427 0.460926511020302 0.622544554912675 H24B H 0.635748564827342 0.455415760578742 0.744029258470199 H24C H 0.592343419374259 0.496144209633599 0.592677430234731 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2761_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 12.750565000566549 _cell_length_b 4.917452013145053 _cell_length_c 29.463389449453455 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.881909685243662 -0.292541024153128 0.989397797613200 C1 C 0.933256568266837 0.212219371044521 0.756423737391423 C2 C 0.852333740895357 0.020529086787425 0.753310501318680 H2 H 0.830484558284363 -0.102728546861734 0.782336741138279 C3 C 0.797831588899851 -0.010446408489711 0.712459785850336 C4 C 0.823222020428409 0.152782416455831 0.674770512500793 C5 C 0.908073046843669 0.336070707522507 0.677656243219335 C6 C 0.962449892642466 0.367056626747861 0.718458378710816 H6 H 1.027677269164673 0.507704107757231 0.721404803475426 C7 C 0.994146511339341 0.254259187102343 0.798941737128713 C8 C 0.962006945693143 0.085819550539195 0.913607728684019 H8 H 0.883441054677776 -0.004091785002401 0.913398331362111 C9 C 1.020822376317884 0.084729525739525 0.956005231434138 C10 C 0.991291957399011 -0.079298769589869 0.993060243360202 C11 C 1.048827420544080 -0.082145543425862 1.033278273129522 H11 H 1.026025831504249 -0.215748617611774 1.061020226451129 C12 C 1.136767828847916 0.084143868353234 1.037467181530737 H12 H 1.180037764067615 0.082541461424776 1.069307572311542 C13 C 1.167993927320903 0.248738801445175 1.001213211963021 H13 H 1.236373684709265 0.379858481774639 1.004392667660325 C14 C 1.111192824888806 0.247028367175062 0.961085958310971 H14 H 1.135069538129344 0.371473643208857 0.932349850654411 C15 C 0.690755553468660 -0.366639562678869 0.742933317203787 H15A H 0.758605044206180 -0.481675995895623 0.755342118737773 H15B H 0.633157818960631 -0.508976244024976 0.729246368825055 H15C H 0.655449365836593 -0.246448122650363 0.770303034983779 C16 C 0.710057775734139 0.344056922462388 0.618623681729001 H16A H 0.641558964489868 0.375779199817132 0.640583343887557 H16B H 0.684453441113288 0.289975095464351 0.584343626138224 H16C H 0.757757727696996 0.528899286061649 0.617795960037220 C17 C 1.013568900458074 0.669584705032498 0.639770137296791 H17A H 0.992637126788763 0.834886343819393 0.663144143377454 H17B H 1.018556773850340 0.748763353280650 0.605173472554158 H17C H 1.088908262370769 0.581643543350348 0.649928781581901 C18 C 1.220508854094707 0.774441439622528 0.870156504710320 H18A H 1.163809363595388 0.779158401548100 0.898228285725068 H18B H 1.190322912607535 0.903047888449652 0.842620582660606 H18C H 1.294608935409385 0.861630550438054 0.882239765811324 N1 N 0.947159993122853 0.173902662831401 0.838527469122920 H1 H 0.869562884092824 0.105796616651033 0.839830248831381 N2 N 1.004323924330813 0.186006689694181 0.877389405440922 O1 O 0.719374668769279 -0.192959251695185 0.705665243176635 O2 O 0.769664768753284 0.113434869242360 0.634945801388306 O3 O 0.931672525264831 0.469083135257214 0.638381880104474 O4 O 1.084021318337706 0.355727627406139 0.798039562922341 O5 O 1.240541199244001 0.501571170594179 0.855329286824676 H5 H 1.177068104205035 0.431909501609141 0.839318601701351 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hb2762_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 16.586200129127878 _cell_length_b 8.320553168750903 _cell_length_c 18.147288258343242 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 116.375883986133871 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br -0.398652366445781 0.418897151455133 0.350700862293336 O1 O 0.144061191751773 0.926998811879206 0.634389271806500 O2 O 0.238658352935543 0.934570194787089 0.573250220117545 N1 N 0.025840947738732 0.757368822579125 0.497643556803620 N2 N 0.107587673374658 0.809288690423370 0.507551097700389 H2A H 0.133536245209627 0.775372858593454 0.467338887407601 C1 C -0.156151017365994 0.519241358170264 0.344267062707562 H1 H -0.126392127624641 0.495775537706886 0.302590160288178 C2 C -0.241961734782448 0.460453354833874 0.324751868534785 H2 H -0.278716513991275 0.392037960589690 0.268587626119450 C3 C -0.279477105325861 0.491805016375852 0.378291424569098 C4 C -0.232577917416093 0.577496317363000 0.451218285026162 H4 H -0.261924299092675 0.597718509818052 0.493377204627180 C5 C -0.147555636001143 0.636494208843189 0.469218640232912 H5 H -0.110372618276055 0.704175485655826 0.525470711161488 C6 C -0.108242165823148 0.609910593071982 0.415777145260122 C7 C -0.019785985581752 0.672656727755169 0.432542314330590 H7 H 0.006296914276996 0.645865119469190 0.387764208077480 C8 C 0.161560596808527 0.892494071507385 0.576902538747484 C9 C 0.303950988724656 1.020828173844619 0.644652810970418 H9A H 0.323506028826187 0.943258763381589 0.698900238612456 H9B H 0.271544843245100 1.129262781614118 0.653307015037511 C10 C 0.383124328404274 1.062587228656727 0.628447214344896 H10A H 0.434485194159123 1.123559623586646 0.682466775712448 H10B H 0.363018075750905 1.144067153971973 0.575814216326683 H10C H 0.413350039836436 0.954330270234007 0.616773099763207 Br2 Br -0.407946460923862 0.726660813866621 0.138643158388691 O3 O 0.200669609571267 0.718684336816102 0.414979134695064 O4 O 0.282466846006484 0.696539212831758 0.341721503998190 N3 N 0.048852677065541 0.723864943905546 0.264144324796634 N4 N 0.133937475837899 0.708240554831112 0.272276832748036 H4A H 0.144471818566470 0.672777262708201 0.222486595620454 C11 C -0.222790385093419 0.819955478893707 0.210938906798645 H11 H -0.240614583936624 0.902971249992990 0.247383280076424 C12 C -0.286918336508756 0.721290348012592 0.151928621321483 C13 C -0.264497400842510 0.616440712153066 0.104101551645033 H13 H -0.314941898550151 0.539875495895082 0.058180674596115 C14 C -0.133895789613302 0.809643067104920 0.223973564242303 H14 H -0.082890911739437 0.883342336156349 0.271172702399234 C15 C -0.175381603343180 0.609971043652905 0.116614191293600 H15 H -0.157670200883041 0.527934481452905 0.079496478149485 C16 C -0.108660062383628 0.703558629642109 0.177740185292573 C17 C -0.015098132993742 0.686628822241008 0.192864183232382 H17 H -0.000827807439458 0.639942127152902 0.143178020848673 C18 C 0.204689056806099 0.708576137723056 0.349111184963092 C19 C 0.364677650152582 0.679326926086778 0.418199748231475 H19A H 0.367492242277516 0.555339546519819 0.440067082334278 H19B H 0.361109468665004 0.759892783442181 0.464472562889076 C20 C 0.442419783786268 0.717408033381930 0.399163515207975 H20A H 0.505864167269376 0.702347719348435 0.454992083880416 H20B H 0.438733135176276 0.841846774066670 0.377955488904636 H20C H 0.443592500608022 0.636620983549866 0.351939156499574 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hg2416_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 9.114548988584346 _cell_length_b 6.387528228238640 _cell_length_c 19.666444664621068 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.910826913184792 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.233408537264252 0.695559256292553 0.095848851348907 O1 O 0.232127625194133 0.516981935415684 0.053996287257103 C1 C 0.368761026132116 0.403995375434191 0.068202825213436 H1A H 0.379125190815065 0.349161046085524 0.121524541557012 H1B H 0.461639128855968 0.509646505748461 0.061483453893588 C2 C 0.362366392839679 0.221759398015510 0.018675355027447 H2A H 0.339601986537536 0.281636182093129 -0.033890508076742 H2B H 0.268794499616173 0.121682345527734 0.028487502349055 C3 C 0.503690711212118 0.091798644694807 0.025053146339734 H3A H 0.524519909578903 0.031768261395878 0.077651212090535 H3B H 0.598377180430237 0.191685694186522 0.016304787990801 C4 C 0.107996258424790 0.790927110766456 0.086024394227335 H4 H 0.021979487712680 0.725879014828525 0.048822047967299 C5 C 0.072493688223842 0.986477058071348 0.118788513617686 C6 C -0.056983955678479 1.083338247954798 0.091011677955166 H6 H -0.123031664452629 1.005871363721989 0.049098831809292 C7 C -0.103828535182718 1.277395880010291 0.114645537690087 H7 H -0.204386986193459 1.348536957016906 0.090382288892839 C8 C -0.021448938694094 1.376743353354717 0.167660062725150 H8 H -0.055809054089421 1.527445137491389 0.186508436947791 C9 C 0.109988211806558 1.283966195367521 0.198940126320939 C10 C 0.159218335746407 1.085738928117427 0.175098908301704 C11 C 0.289680670264916 0.997555739604548 0.208987915767742 H11 H 0.327092813393698 0.847264262754127 0.191557064814195 C12 C 0.367825915391738 1.099609869588033 0.263102418890826 H12 H 0.467686547065715 1.028477612871533 0.288212069463933 C13 C 0.320120571572065 1.295270487684350 0.285767222139355 H13 H 0.383391384318280 1.374859748096659 0.328119025634748 C14 C 0.193812102184566 1.385631558539000 0.254069703296598 H14 H 0.156082703157827 1.536873098220899 0.270997760787979 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hg2419_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 12.403968272114239 _cell_length_b 9.250933502641091 _cell_length_c 25.718225689485458 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 103.528297259716936 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.281516766027736 0.062746376909022 1.059163398621722 Cl2 Cl 0.463368725609201 0.302122548137860 0.490251094733654 Cl3 Cl 0.348880675176592 0.488670083580753 0.342406754190077 Cl4 Cl 0.127532610665730 0.070438241805279 -0.234712467585723 O1 O 0.426509547681211 0.204434077862921 0.999008156050098 O2 O 0.479932488543841 -0.068567603605751 0.779612979817987 O3 O 0.391799749961685 0.381702374189600 0.587687083483537 O4 O 0.329457289692906 0.309465155303355 0.247219775153282 O5 O 0.316341019778250 0.615809723435356 0.023901559798821 O6 O 0.268351346054772 0.320405771791812 -0.202260271793800 C1 C 0.309661167834346 -0.004042086876943 0.998881202788543 H1A H 0.349667928142393 -0.109959449255399 1.007899281471901 H1B H 0.229591394272116 -0.022057753195729 0.970646704180109 C2 C 0.384128836169764 0.094752445584972 0.975597943335988 C3 C 0.404695436512779 0.051200656803900 0.923193888775251 C4 C 0.366970837182566 -0.080234686679530 0.897977095594775 H4 H 0.318075942752580 -0.154273313412787 0.915911319077297 C5 C 0.390819184201542 -0.117734317782625 0.849570440908256 H5 H 0.362789098535317 -0.219095956740750 0.829449821701122 C6 C 0.451434713470329 -0.021890415512372 0.825663011820980 C7 C 0.488814720986427 0.110079360990138 0.849606662879997 H7 H 0.536300436324490 0.183172232618969 0.830527709739594 C8 C 0.466085830445919 0.145114306622857 0.898275292714369 H8 H 0.495594709668872 0.246195181182446 0.918194877184699 C9 C 0.474791283437051 0.022924476599561 0.737059783085216 C10 C 0.541662485883711 -0.014376459110050 0.702162965668056 H10 H 0.596360322338534 -0.107397446520395 0.711739711764341 C11 C 0.534799780568918 0.065532853135430 0.655875713620399 H11 H 0.587435868991917 0.034563374894772 0.629306039720862 C12 C 0.462291572433956 0.184141633470782 0.644049386525123 C13 C 0.397007913242978 0.219847953899580 0.680152321004474 H13 H 0.340828672457509 0.311399223317056 0.671150114161445 C14 C 0.402039726148153 0.140693933547661 0.726348442925106 H14 H 0.348667614534477 0.169286497083710 0.752868031107964 C15 C 0.449894255463656 0.272088845694092 0.595202278614100 C16 C 0.513018233263922 0.221766785244364 0.554176871104285 H16A H 0.506962888023715 0.104306839873627 0.549152768841762 H16B H 0.600750308940513 0.251910684800817 0.568317790275318 C17 C 0.350440976877748 0.555830016510246 0.277747836127420 H17A H 0.286568971659424 0.639972478142969 0.268232380685763 H17B H 0.431433126161497 0.606768809245327 0.280168561203065 C18 C 0.333403429701140 0.438358725679464 0.235506460632975 C19 C 0.325923026885438 0.485671369954827 0.179825224355331 C20 C 0.350565314639130 0.384974904266218 0.143258998229301 H20 H 0.375580074119335 0.276275079527348 0.157276098280170 C21 C 0.346262538291682 0.423438545417710 0.090613482563519 H21 H 0.368312272145875 0.345605779121279 0.062986456932498 C22 C 0.314269541905372 0.564499929723226 0.074047583958681 C23 C 0.286836776551060 0.665475976705395 0.109261465116092 H23 H 0.261568852349760 0.773798859415799 0.094973426635871 C24 C 0.294297706968446 0.626658408276796 0.162149528409438 H24 H 0.271465022650842 0.706532802945173 0.188804872305111 C25 C 0.291403756723655 0.528233657212403 -0.020796427338353 C26 C 0.204577039615612 0.428373224443690 -0.029549984468028 H26 H 0.157776916904965 0.410659371234568 0.000704013368274 C27 C 0.179507631211708 0.350745757750193 -0.077148561786176 H27 H 0.111848389932303 0.272947179739835 -0.083127106371983 C28 C 0.239564555849158 0.373281639588723 -0.116443324033986 C29 C 0.326235060708652 0.475065594564722 -0.106687397558476 H29 H 0.373041495476426 0.490683446411013 -0.137164938977219 C30 C 0.353142881372934 0.551571965438626 -0.059083831928732 H30 H 0.421771148757550 0.627992966296150 -0.050288883392526 C31 C 0.217930098405154 0.292240070757889 -0.167640530026035 C32 C 0.131811608284279 0.171535761068582 -0.175393013111263 H32A H 0.048972538970709 0.217085073678111 -0.178134108319695 H32B H 0.149197382743206 0.095205150394308 -0.141824141945899 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hg2421_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 6.072731105085508 _cell_length_b 12.568805675891412 _cell_length_c 8.743927746616798 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 92.818048571910381 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.101544278672476 0.932493109337378 -0.103647685990395 O2 O 1.017430825107175 1.088295799896531 -0.006453010696865 N1 N 0.985486488718575 0.988884819949255 -0.020929171355584 N2 N 0.272002917097188 0.807862558531994 0.259035983561580 N3 N 0.198226347131296 0.709819291411844 0.220221632695324 C1 C 0.809814744110721 0.941320927714324 0.055549677231560 C2 C 0.749942883381906 0.835655885972054 0.020824755332711 H2 H 0.843343313238886 0.791151065014795 -0.060414673492167 C3 C 0.571832482118871 0.790452389005072 0.087408044613317 H3 H 0.520893829496649 0.709807210859566 0.059556410836454 C4 C 0.451638416555086 0.849769029693287 0.192708786200190 C5 C 0.516303387711521 0.955383273086436 0.229809980332855 H5 H 0.422409742801708 1.000827395628201 0.310256490478637 C6 C 0.692290085421500 1.000725196963819 0.160642230198180 H6 H 0.743208041293363 1.081655352107503 0.187162374844451 C7 C 0.015158199656625 0.679418842361875 0.279008141886647 H7 H -0.072459372915600 0.731767843967325 0.356372258890939 C8 C -0.079170022978109 0.578392464357742 0.239294273267934 H8 H 0.013894919118407 0.528762927434101 0.163085024071215 C9 C -0.276389013987489 0.546738107003592 0.290838465979357 H9 H -0.361530604222703 0.601462772694995 0.364779811040897 C10 C -0.393636991737374 0.448288180992273 0.257328457878462 C11 C -0.315446612918479 0.368381570763682 0.160621637072901 H11 H -0.156029324700843 0.377883573425390 0.110534183487593 C12 C -0.440873157465382 0.278065858006760 0.126903742198862 H12 H -0.378790422088301 0.218332316559510 0.049638905354264 C13 C -0.644838152562692 0.263218971422286 0.191710565878291 H13 H -0.741264214085566 0.191737928821781 0.166920562796204 C14 C -0.722006618709547 0.340479575296859 0.290613977725740 H14 H -0.877945192875587 0.328887319097425 0.344590392564995 C15 C -0.598730076916947 0.431861558060549 0.322520831489899 H15 H -0.659901787812068 0.492210608856530 0.399218244271648 H2A H 0.188590664344733 0.853256572147944 0.336788699353903 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hg2422_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 9.898468057893847 _cell_length_b 9.174160792191861 _cell_length_c 14.420493509374257 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 102.663382302265745 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548494278677798 0.148530491918779 0.765277790255185 H1A H 0.603746175621988 0.045229854181060 0.766068247486146 H1B H 0.620313039745579 0.240543024357817 0.768880961072446 H1C H 0.471060162748734 0.158875387236653 0.697954490115411 C2 C 0.475913541546711 0.154323477904535 0.846415653009988 C3 C 0.418739771374001 0.300698103296645 0.867119102747478 H3A H 0.377467057456657 0.355862110284478 0.799218787296737 H3B H 0.508581114455580 0.366163453318934 0.903004056791707 C4 C 0.311679597715620 0.294656954308600 0.930326314370254 C5 C 0.272982981725229 0.446812903788048 0.959559367056079 C6 C 0.307971577846179 0.574671515409155 0.917655418244194 H6 H 0.367765850814362 0.570987891257100 0.862831788327284 C7 C 0.269296093218274 0.710945314266233 0.946732064592415 H7 H 0.299943260080741 0.809359317373406 0.914415054754207 C8 C 0.195134183075052 0.720401976055920 1.018228058382276 H8 H 0.164799497789273 0.825700711855421 1.041819155270077 C9 C 0.159506424372843 0.593088345380643 1.060496504686533 H9 H 0.099906906009193 0.600535679300795 1.115458283860922 C10 C 0.197859896589722 0.457607584139512 1.031220183574153 H10 H 0.169347449290406 0.358384224715926 1.063669246659527 C11 C 0.179056111955525 0.217755205080937 0.876657364318318 C12 C 0.104439398466375 0.272388394882234 0.789700843719334 H12 H 0.139406282630999 0.370355036639193 0.759172041848389 C13 C -0.015558069305492 0.203168217954996 0.740671082235207 H13 H -0.070196213027954 0.245289502616825 0.672025349965481 C14 C -0.062448580106738 0.077318548038942 0.778346930061982 H14 H -0.155002292093233 0.022189781680850 0.739273126940621 C15 C 0.010514588401737 0.022575393113431 0.865150337308903 H15 H -0.024973514338581 -0.075452466090884 0.895282828118456 C16 C 0.130197287088742 0.092874634359279 0.914034353731914 H16 H 0.187275256025069 0.051137777946448 0.981973496374745 O1 O 0.465258010536252 0.044634051065222 0.893953329216856 O2 O 0.370519988533358 0.220760765900855 1.017325493193245 H2O H 0.410814324279488 0.129499407826591 0.999545608946784 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hg2423_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 17.250013033499894 _cell_length_b 7.161489021253402 _cell_length_c 18.200947525694694 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 108.094393766198920 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.399941273844228 0.740879004750365 0.232135311848140 S2 S 0.079945000316709 1.114645510054455 0.426728852058550 O1 O 0.427275226285729 0.439512496993900 0.349062998399629 O2 O 0.486157993312892 0.769744209836492 0.273526674174087 O3 O 0.353367830733980 0.882652774049398 0.179601970320992 O4 O 0.085718919540114 1.260679555290006 0.373231487739135 O5 O 0.089715874441042 1.166338857329581 0.506760629609330 O6 O 0.121293653169038 0.773794172719896 0.520886512552851 N1 N 0.396861621201428 0.550637790504534 0.183969580035616 H1A H 0.441528822115121 0.455841480230412 0.211340806613644 N2 N -0.008193866694691 1.015515269058033 0.393860125307583 H2B H -0.029328228822075 0.951047645889210 0.434433200279701 C1 C 0.329725159724640 0.541042826401674 0.412357003514963 H1B H 0.342679130776814 0.423479608413216 0.452116895524113 C2 C 0.369946666314920 0.559219900701050 0.357649864122842 C3 C 0.350603117656158 0.712236329036513 0.304321440174276 C4 C 0.294733041495173 0.844646996092268 0.309548605175735 H4B H 0.281031746470879 0.960345977146375 0.268712904630714 C5 C 0.254393234257356 0.831088143347651 0.366115184724340 C6 C 0.196971804275257 0.966092150044356 0.372116678483074 H6A H 0.185885549355244 1.088884133894529 0.335071590345955 C7 C 0.154641860059095 0.945248349642419 0.424517540392647 C8 C 0.168139237053239 0.784561141211359 0.473743734532621 C9 C 0.226497796356872 0.654398991749176 0.470810894651130 H9A H 0.238513137027499 0.534491088323296 0.509309558625696 C10 C 0.270667287437814 0.674012767970695 0.417427621632544 C11 C 0.447288428926442 0.278683810247775 0.398374556637816 H11A H 0.492466439040230 0.201801390601035 0.379525235086819 H11B H 0.393147659729044 0.191113385631372 0.391541336690640 H11C H 0.473413130409988 0.320419943888358 0.459251448636095 C12 C 0.322131275520234 0.472944784032379 0.128944217958427 H12A H 0.280904659075915 0.591524358788431 0.107909880789571 C13 C 0.281432772386319 0.328518834839414 0.166765995259317 H13A H 0.266997076718327 0.387957308611449 0.216498349133000 H13B H 0.321372000654123 0.207149037095550 0.186099683630312 H13C H 0.224328152883138 0.281322780607534 0.124641858903262 C14 C 0.344790516901116 0.388543047535955 0.061129283003990 H14A H 0.370199458673838 0.495168667056542 0.031908272702546 H14B H 0.290318572572146 0.329347068823346 0.019016657926087 H14C H 0.389961114053040 0.276844440841428 0.081848038886584 C15 C 0.131528696701039 0.615186209611288 0.571619094868001 H15A H 0.088384497010500 0.638293697057449 0.603710025855706 H15B H 0.194155506106509 0.609963930574569 0.611507797818897 H15C H 0.116785548748261 0.485115212743013 0.538338608777712 C16 C -0.036290860351501 0.937782434369517 0.314579794615315 H16A H 0.015378239877341 0.945299757689808 0.291337741723788 C17 C -0.105809254157651 1.055863053011968 0.263342106755343 H17A H -0.085855604461764 1.200699701909760 0.261666442766291 H17B H -0.157864190439625 1.056189398257900 0.285875409121159 H17C H -0.125726868556406 1.000746282335323 0.204274449859309 C18 C -0.058955767998229 0.732806747147311 0.318297595239619 H18A H -0.007031598144153 0.651452651888947 0.354075476516055 H18B H -0.078172269884308 0.674295363616500 0.259880903391477 H18C H -0.109365688209701 0.719279465205268 0.342698972859912 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hg2427_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z+1/2 5 -x,-y,-z 6 x,-y,z-1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _cell_length_a 28.285845666688385 _cell_length_b 4.719475909411287 _cell_length_c 13.842945772043189 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 99.976086214720183 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.400334619228387 -0.075228588519676 0.508630756006152 O1 O 0.418546746941286 -0.239107099766632 0.591427692062795 O2 O 0.396017155672768 0.132252847508350 0.333763949626136 H2 H 0.406848330928025 0.007379535224981 0.392507156451864 O3 O 0.350726388349449 0.496161203270675 0.193021223014780 H3 H 0.377526355958867 0.367637911330509 0.188167720653708 C1 C 0.458973610173982 -0.403018452269723 0.571209841062572 H1A H 0.486206395523029 -0.254573213287957 0.553130978724130 H1B H 0.446584962157569 -0.539058692227441 0.507420055200078 C2 C 0.478444789671194 -0.575662523442173 0.661587275105942 H2A H 0.506128003133095 -0.717491799419687 0.641575796941997 H2B H 0.449970865738955 -0.714563683136347 0.679710961676256 C3 C 0.500000000000000 -0.395222961787661 0.750000000000000 H3A H 0.472103159952003 -0.257016365167946 0.770649111920259 C4 C 0.363203471732917 0.072917137846529 0.520115809507301 H4 H 0.349036872909285 0.064755430928470 0.588702658923184 C5 C 0.340598489272394 0.260116530410363 0.443115105114311 C6 C 0.357924077949113 0.283942297012196 0.353681610349011 C7 C 0.335348133432326 0.470290645745692 0.280760184784598 C8 C 0.296259756829368 0.631041147955558 0.297173651168937 H8 H 0.279301048650129 0.773870719827270 0.239734356221586 C9 C 0.278820143061597 0.606634751109259 0.385395033277188 H9 H 0.248028413987834 0.732979008562698 0.396504318311791 C10 C 0.300722253149802 0.423192848620854 0.457813737388576 H10 H 0.288037802800756 0.403470240968961 0.527294492052221 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2478_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P m n 2_1' _symmetry_Int_Tables_number 31 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y,z+1/2 4 -x,y,z _cell_length_a 20.227506481452032 _cell_length_b 5.883325949788222 _cell_length_c 5.370091732202915 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.500000000000000 0.077938668938133 0.962518575271657 N N 0.683274470265122 0.049875614490366 0.285874631400901 O1 O 0.500000000000000 -0.166366268631157 0.918208857785939 O2 O 0.500000000000000 0.167728810364282 1.215457190031313 O3 O 0.661858612732293 -0.142468771137782 0.234760026502732 O4 O 0.728160613930822 0.146039297143298 0.168474308192901 C1 C 0.649345179174436 0.498149795724543 0.762606494879034 H1B H 0.669206327436002 0.660679526258381 0.823161667264830 C2 C 0.594721262860008 0.405954441084631 0.884532894189489 H2B H 0.571524702286958 0.497053623855597 1.037365662334975 C3 C 0.570039599686282 0.195498997579591 0.807210636502951 C4 C 0.598745464395699 0.074638237572586 0.612638640434582 H4A H 0.579635553392042 -0.088775380401428 0.552851196903677 C5 C 0.653103848436983 0.171955644776235 0.494902819077448 C6 C 0.678758943564092 0.382258453202104 0.565758101139100 H6A H 0.721051908434419 0.453058193730048 0.468620609632927 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2479_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.595813976028023 _cell_length_b 12.021614698901537 _cell_length_c 7.288452088266238 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 99.703748805157716 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.095533846471364 0.458292586931650 0.180318158212350 O1 O 0.383681913828421 0.381089614957515 0.708108790630831 O2 O 0.388928430103951 0.191538126432480 0.695707291443905 C1 C 0.280622208561466 0.379188241648078 0.646456668305062 C2 C 0.245131287083892 0.412816145877359 0.464722939011105 H2 H 0.296715594349230 0.432530708695349 0.370562522399375 C3 C 0.142071525717297 0.416147566466359 0.406884942560983 C4 C 0.075851840842080 0.385670847691238 0.524774892931223 H4 H -0.004133295083058 0.388232879192914 0.475577133594107 C5 C 0.114274665713679 0.352814688279132 0.706288759571569 H5 H 0.063472731313498 0.329579976382666 0.800218042699279 C6 C 0.216846947378729 0.349753311420043 0.769295588348482 H6 H 0.247626724342225 0.324756007247583 0.910843568347361 C7 C 0.431313238610439 0.279600083552259 0.740838933430379 C8 C 0.535687513289146 0.292454808674971 0.833043550736175 C9 C 0.591931511003286 0.196033549898909 0.882429381324855 H9 H 0.557713176536294 0.115043403148618 0.850030378686283 C10 C 0.689958832684077 0.204324021909556 0.973388366516777 H10 H 0.732486356341470 0.128878641866885 1.013638774985780 C11 C 0.734687696540566 0.308120358360259 1.016484239848658 C12 C 0.678100133373677 0.404150735047102 0.964637942991871 H12 H 0.711207741799013 0.485678255297469 0.997247727596696 C13 C 0.579743614097586 0.397016334247086 0.875062514936096 H13 H 0.537260673118449 0.472730796376474 0.838634912595484 C14 C 0.840581638583802 0.316182305526001 1.115837852314766 H14A H 0.892622264795754 0.326897254339120 1.016892640417155 H14B H 0.862737343526082 0.240739556723771 1.196902588058531 H14C H 0.850986830627492 0.388304647048963 1.209247451126009 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2481_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.553966139873098 _cell_length_b 14.248977813957914 _cell_length_c 15.571098237845252 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 89.986776220666002 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.471914030921197 0.301804156448947 0.327085671114907 O1 O 0.095710664116593 0.493537639027753 0.822151397088640 O2 O -0.018621109755031 0.653011653749446 0.750095926800556 O3 O 0.035286292581284 0.690454947526398 0.583942977433904 N1 N 0.459279379154639 0.251840908460297 0.505004423215656 N2 N 0.394678867097264 0.303542107705110 0.573725295547584 N3 N 0.361663282393062 0.390106778027463 0.458645010452202 N4 N 0.329148288654479 0.453148464506804 0.394854697070132 N5 N 0.337612342461403 0.610988418913208 0.163704276482120 C1 C 0.247102498465837 0.457269789711157 0.598561508740063 C2 C 0.189218739195645 0.541797508940979 0.561871953359190 H2 H 0.211380509293152 0.554943745306912 0.494103579351733 C3 C 0.100652344956869 0.607155153020374 0.613140311050314 C4 C 0.072241587288841 0.589325007975444 0.700754530077551 C5 C 0.130440572188500 0.504137196731178 0.736851775407482 C6 C 0.217490146556284 0.437920863574271 0.685884411889892 H6 H 0.263981671076721 0.371944630704164 0.712515137908234 C7 C 0.149691549909730 0.407558958051206 0.862024196203502 H7A H 0.085017841962105 0.346472879244068 0.832753544649048 H7B H 0.107203186345177 0.413559584024794 0.928915594348993 H7C H 0.294185162673146 0.399041267893881 0.859399698996840 C8 C 0.092661951648658 0.724840212279974 0.786582255225155 H8A H 0.187270851360485 0.693862743021950 0.832232186497085 H8B H 0.003583493088004 0.772905259742199 0.820245736150540 H8C H 0.164311481359045 0.762897180876271 0.736010596227705 C9 C 0.071520513778887 0.714621174767790 0.496331768070450 H9A H 0.213916447061592 0.725896390168676 0.486157282149397 H9B H -0.000813421561057 0.779772216854890 0.484381307094647 H9C H 0.022889548310694 0.660151654836227 0.452386108580543 C10 C 0.334699423170301 0.386428258575533 0.546292038823853 C11 C 0.437009909420820 0.305389171513608 0.436610665782185 C12 C 0.379585397218613 0.415866605147016 0.321959168799562 C13 C 0.366096839828218 0.464471690585496 0.239950891441487 C14 C 0.367489408355875 0.415103493191060 0.162218402427889 H14 H 0.376821895012577 0.338692674068862 0.160291672213980 C15 C 0.352374400046531 0.465169762322812 0.086061000206252 H15 H 0.354553603505490 0.428150948077945 0.025055171040737 C16 C 0.336327396229847 0.562516128294990 0.089583569293310 H16 H 0.326228998320769 0.604326049603524 0.031119802594406 C17 C 0.352200949213046 0.562712233950204 0.236931587877722 H17 H 0.356372456537911 0.603190647563338 0.296415624177154 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2483_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z+1/2 5 -x,-y,-z 6 x,-y,z-1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _cell_length_a 29.624052985485029 _cell_length_b 14.406471374362814 _cell_length_c 7.791643931253256 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.218636936549416 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.141518118091635 0.206741285425858 0.037195439332410 O1 O 0.171782659671252 0.119661983810966 -0.245205106428587 O2 O 0.192105853835158 0.258992659813996 0.346243527112296 O3 O 0.090783319266940 0.399004532293687 0.572750604063230 O4 O 1.000000000000000 0.378825958751917 0.250000000000000 H4 H 0.980370059918003 0.337842715360724 0.312236001325979 N1 N 0.064850481239461 0.281255548366857 0.083696550336028 N2 N 0.058444622204813 0.243490869707736 -0.075762325679051 N3 N 0.118142638819563 0.303374740026353 0.321837299084455 H3A H 0.093075315826472 0.335400884603553 0.381786629459024 C1 C 0.212524320635250 0.087457551897268 -0.310623941679577 H1B H 0.240458978905957 0.108923686370851 -0.215918338381083 H1C H 0.216737075730982 0.120200081687103 -0.435038719612701 H1D H 0.212212439120651 0.011544292548988 -0.323651949142121 C2 C 0.132049369540362 0.114616956895510 -0.351638571590170 C3 C 0.093731706127586 0.156591983669146 -0.290298289436357 C4 C 0.052154515641889 0.153886356609441 -0.396118047341030 H4A H 0.022672101209970 0.187509354925546 -0.351679406722561 C5 C 0.048330500765331 0.109716190768811 -0.555092569302631 H5A H 0.015537173488802 0.108145571452478 -0.632390351929399 C6 C 0.086324621950768 0.068035204528888 -0.613653716102141 H6A H 0.083654871556387 0.033481472590244 -0.738523836847199 C7 C 0.128144304249853 0.070617235159845 -0.512743223840995 H7A H 0.157518689172510 0.038018464516135 -0.559439159862042 C8 C 0.094884723120312 0.201601820050597 -0.122305731117933 C9 C 0.106444720473931 0.268132738469452 0.159879081588487 C10 C 0.160692512029417 0.298677182184473 0.410929753678544 C11 C 0.054007200279314 0.441347800801462 0.652008822595502 H11A H 0.024869850526367 0.435386005902946 0.554049370152064 H11B H 0.061129033564273 0.514481755820720 0.681883688012996 H11C H 0.047879113371391 0.402828787190377 0.768609925728247 C12 C 0.132868954101184 0.392617263193887 0.662264972012571 C13 C 0.166825299151940 0.343378907404896 0.584108575601810 C14 C 0.210037805145348 0.335619006069757 0.676199457882138 H14A H 0.235958980669460 0.296720466053503 0.618231163002930 C15 C 0.220089651065438 0.375180871890490 0.838414514361987 H15A H 0.253793602383481 0.365952928605652 0.907011656549976 C16 C 0.186577349528497 0.424884427656007 0.911777267049117 H16A H 0.193732734404620 0.456801464191188 1.038561664086857 C17 C 0.143161453279105 0.433545731939248 0.824652432534452 H17A H 0.117116839738221 0.471465647667564 0.883360589606784 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2484_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y+1/2,z+1/2 4 x+1/2,-y+1/2,z _cell_length_a 12.805889702225414 _cell_length_b 10.916084661132540 _cell_length_c 11.011367776526530 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649848729030900 0.194738871608894 0.662189879700662 C2 C 0.747703908042246 0.182062107097599 0.719758474049881 H2 H 0.818486427329195 0.208011428195026 0.671294156936731 C3 C 0.755329374124694 0.137974636671963 0.838107023102764 H3 H 0.831894222581697 0.129113036119601 0.880521058532717 C4 C 0.665249930977479 0.105536118082099 0.902510197581395 H4 H 0.670583483736287 0.071802138893593 0.995410718429711 C5 C 0.568086665518460 0.117217545088690 0.846454050313809 H5 H 0.497126074862514 0.090331229161140 0.893799112729399 C6 C 0.560275246157983 0.161186301500782 0.728226788555283 H6 H 0.483322410384518 0.166567481462149 0.686247355698149 C7 C 0.642181730432310 0.241075689484066 0.538016039897140 C8 C 0.720840909568446 0.277987664783158 0.460038385335270 H8 H 0.803253463678843 0.275783896407576 0.483022942559190 C9 C 0.683858367871852 0.318583020789068 0.345909339995933 H9 H 0.734601591706934 0.348871729570858 0.272961608920792 C10 C 0.576982150977509 0.314713366665565 0.335989567270159 C11 C 0.511490819280413 0.350720428538885 0.230083552945885 C12 C 0.459748571493662 0.479593834155761 0.230386543225495 C13 C 0.357876523259642 0.457241198576397 0.160091580085002 C14 C 0.445366501777600 0.150559924082778 0.169857052455714 H14A H 0.375921069647517 0.092214568773491 0.168172925770486 H14B H 0.503968750269650 0.107448670473061 0.228134620711368 H14C H 0.477648492953774 0.160237615599331 0.077648812058662 C15 C 0.425185355989461 0.525619028586704 0.354191654243037 C16 C 0.270559623288946 0.490856912437706 0.249500478594797 C17 C 0.257667614317064 0.558877234630413 0.466015697243414 H17A H 0.260093777102944 0.658186921446455 0.480018241044039 H17B H 0.290516515940580 0.512455515194567 0.545440535883581 H17C H 0.177037284769591 0.529292080133358 0.452050860081471 N1 N 0.419311431817954 0.269175455980243 0.221908270752156 N2 N 0.316548447647911 0.524328171217448 0.358771284414785 O1 O 0.480678950345853 0.559375279800337 0.438326801667850 O2 O 0.176546241871560 0.488858675832922 0.229790877048631 O3 O 0.354382703481246 0.330340859244313 0.128496634889293 S1 S 0.521466951542096 0.256629435555373 0.467113889832227 H11 H 0.559002744490567 0.345529571524694 0.146544758187548 H12 H 0.511702078080006 0.546801435122400 0.188110117653109 H13 H 0.350057532724881 0.509507253344459 0.075708111602470 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2487_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.562185844747311 _cell_length_b 16.090268048271930 _cell_length_c 14.130383728816788 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.982017160481604 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.458836383294284 0.683104472822632 0.697071950633828 O1 O 0.044970481354670 0.408407934780830 0.306680599102683 O2 O 0.046131092265345 0.250679830613136 0.340790428690703 O3 O 0.177752899825618 0.187370407287822 0.513510199156499 N1 N 0.431897950238187 0.442630034933363 0.694582270806280 N2 N 0.488574359880752 0.511642799004806 0.746130272334079 N3 N 0.360094191697156 0.552449234060096 0.609874912306510 N4 N 0.308253341728867 0.612711447087157 0.547247459041926 C1 C 0.273674278670101 0.411500727761752 0.542092220695431 C2 C 0.197229508343593 0.441711012625327 0.456967866669604 H2 H 0.198533003714344 0.507896991996101 0.442264053977317 C3 C 0.122065496649711 0.385813849977777 0.391645030074629 C4 C 0.122574055666973 0.299594837869843 0.409557372216210 C5 C 0.193608502910412 0.270547058666403 0.497161937989998 C6 C 0.271344951951010 0.326066433438518 0.561944549444117 H6 H 0.329074278905906 0.304247564687974 0.628780682548986 C7 C 0.052672139138872 0.494422493473817 0.281172435619235 H7A H -0.012234661203089 0.533488622475037 0.333408105290570 H7B H -0.019753480183173 0.499011183620036 0.213116699303016 H7C H 0.190092991374238 0.514748756781144 0.273268088996093 C8 C 0.119936825753483 0.169717481686596 0.323338460391900 H8A H 0.263791623866817 0.169400718886203 0.335040848638452 H8B H 0.088542188543357 0.156784779496214 0.248683298371359 H8C H 0.060182587295105 0.122951574276669 0.368562673959505 C9 C 0.247452675876678 0.155568494183324 0.601701372579129 H9A H 0.391727259690117 0.163958238760998 0.607408227286508 H9B H 0.216914482898113 0.089240210155045 0.600825400182422 H9C H 0.183821205535043 0.184600284498428 0.662133764545538 C10 C 0.354341142190403 0.466642058447536 0.612674814478196 C11 C 0.443595017976383 0.576448872874063 0.693551806885291 C12 C 0.351490129428567 0.685552567043907 0.582487505293301 C13 C 0.320916599591634 0.765827649367667 0.536901552321623 C14 C 0.362558426065934 0.837757348895071 0.589945534686865 H14 H 0.413172217971568 0.832710634468674 0.662996517724370 C15 C 0.340350540695296 0.916822237671706 0.552193662835508 H15 H 0.378443709787517 0.970204046851474 0.595624907055628 C16 C 0.271500088649739 0.925325638309628 0.459773703292293 H16 H 0.254121713110066 0.986816446624991 0.428573089200301 C17 C 0.227810173623702 0.854750092316264 0.406847911570778 H17 H 0.172812028572781 0.861245522837948 0.334923762087294 C18 C 0.252677376072994 0.774129027882409 0.442507794045646 C19 C 0.207446242464640 0.701856493079860 0.379223409835959 H19A H 0.161310972075301 0.724538997115705 0.309580963763439 H19B H 0.103572549976676 0.663270152487687 0.409173133779149 H19C H 0.321763106926126 0.660834145742053 0.369959375125583 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2488_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 5.877098512797269 _cell_length_b 7.516889965025728 _cell_length_c 12.461714212036640 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 98.547154023303108 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N N 0.750503297744327 0.699812143662534 0.297190333499962 H0A H 0.909050198024677 0.756214579590087 0.295754916819254 O1 O 0.559221122224845 0.876314550082172 0.454261053112735 H1B H 0.483274788451547 0.911489025062580 0.520619559108380 C1 C 0.815895197011693 0.980185908443447 -0.098953020820428 H1A H 0.866979539012291 0.982952693821709 -0.179355854646900 O2 O 0.205817896591736 0.859857238553333 0.352691784955629 C2 C 0.958371428930316 1.053065513877061 -0.010410217975568 H2A H 1.120791732705566 1.114998832771084 -0.021315446549491 O3 O 0.548055193982331 0.483318563832669 0.366765185389661 C3 C 0.891017146212618 1.048764695024735 0.092399566176232 H3A H 1.000769995098166 1.107956944904974 0.161391388132497 C4 C 0.680965890369572 0.972688596297605 0.108002581392303 C5 C 0.540221360405037 0.898305927693188 0.018600232833239 H5A H 0.375628026117328 0.838806756694856 0.028661896271437 C6 C 0.606622468594642 0.902916929345321 -0.084127622082657 H6A H 0.493628583115876 0.848242597009835 -0.153352972480043 C7 C 0.600708935627709 0.983996931241721 0.217339974472250 H7A H 0.443110126850061 1.064769630491563 0.209659393006940 H7B H 0.730250088866204 1.053516198451576 0.274878663992467 C8 C 0.543763946108252 0.805471610858992 0.267384147567275 H8A H 0.421953115349729 0.730385110838683 0.209012274253711 C9 C 0.416968978835089 0.845942178492225 0.363650483599530 C10 C 0.739469572559890 0.541912717679499 0.347082324117321 C11 C 0.956724550406403 0.443080338054799 0.374140039410711 H11A H 1.115054157798661 0.509812283733228 0.361261290744062 C12 C 0.959951782055869 0.276836571050471 0.412425601694613 H12A H 0.802522029669362 0.210229264166160 0.426370141958335 H12B H 1.119446938955350 0.202755668273885 0.431288208757065 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2490_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x+1/2,y,z+1/2 4 x+1/2,-y,z _cell_length_a 17.126078631716371 _cell_length_b 9.779723581365678 _cell_length_c 12.176009818318981 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl Cl 0.187081485980429 0.417858127820096 0.236468895468781 O1 O 0.083458812958470 0.841280494115023 0.618195658378830 O2 O 0.232679944018647 1.132702615628319 0.160219248595090 N1 N -0.024018486616595 0.702617850084044 0.626115572045692 N2 N 0.126642753314113 0.537849968500921 0.553198718270735 N3 N 0.205955095002556 0.538268801830285 0.558279005280153 N4 N 0.177284395818825 0.690679612746774 0.438303491499361 C1 C 0.024966765777178 0.809094070095625 0.793962495807194 C2 C -0.014561826252378 0.720012818164241 0.864867508759590 C3 C -0.019033243926630 0.748677178452648 0.976879141236795 C4 C 0.015940125075402 0.866298642919463 1.019190079824721 C5 C 0.056397962319630 0.954521176849222 0.949043170786989 C6 C 0.061160172529186 0.926118684967227 0.837207036478798 C7 C 0.031378005636718 0.785747595873608 0.673253970847294 C8 C -0.032748069776382 0.683703417506772 0.512050739336118 C9 C -0.108506341030139 0.690830895972426 0.468690457598443 C10 C -0.121853098822223 0.675980664129813 0.356707191473529 C11 C -0.059249541234028 0.656331725140493 0.285026800389684 C12 C 0.016233208814155 0.649614190806837 0.326659164722024 C13 C 0.030382184551155 0.660395731537856 0.439911983260555 C14 C 0.109360440613180 0.632098977207964 0.479429845450731 C15 C 0.237785882970918 0.628634966488002 0.490291608629615 C16 C 0.321729866515184 0.656194638612972 0.476918882950081 C17 C 0.186027359664214 0.804211426827106 0.363941072927230 C18 C 0.158827774661322 0.933263310620093 0.394549396780640 C19 C 0.173584318275151 1.044544209471565 0.326597090076015 C20 C 0.215193530116054 1.027122795991175 0.228229690735366 C21 C 0.241152666257913 0.896461759233511 0.197883936012716 C22 C 0.226937192625493 0.785411376881791 0.265945993630458 H1 H -0.071718851223176 0.674288328028681 0.672096830152055 H2 H -0.041936496996241 0.627415861936469 0.833778013805631 H2A H 0.215885186092057 1.221690774059538 0.192981416273412 H3 H -0.050140921196205 0.677774669777110 1.030067769064439 H3A H 0.236913924579903 0.480615876972035 0.616654379678107 H4 H 0.012172206815749 0.889017257928728 1.106599280752287 H5 H 0.084471727818762 1.045649372832714 0.981584331122964 H6 H 0.092819460034383 0.993636643647089 0.781843832917318 H9 H -0.156881168880329 0.711075891693939 0.524290138018987 H10 H -0.181399900615284 0.679673014738479 0.325382036388168 H11 H -0.069603960079777 0.641994935914206 0.197727978070151 H12 H 0.065358322455472 0.629749354855451 0.272097285231332 H16A H 0.332424778757221 0.766299861632221 0.470495331490226 H16B H 0.353647160822033 0.614570214578158 0.547193214516701 H16C H 0.344186562939892 0.607545556675063 0.402113034303054 H18 H 0.127138955457660 0.945858740542974 0.471258967405018 H19 H 0.153692735891811 1.145941361583689 0.350534063837042 H21 H 0.275506763868821 0.885213460919369 0.123465912744214 H22 H 0.247506212429252 0.683728202598016 0.244199145411709 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2491_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.576925334419411 _cell_length_b 30.023521626928524 _cell_length_c 8.240974043273281 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 103.914585091191569 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.404251896924862 0.166168896547089 0.626688543093455 O2 O 0.201272687557794 0.224074879620305 0.545787807113242 N1 N 0.350978682853062 0.195626265791301 1.096552828308346 N2 N 0.465403441473746 0.142666694153745 0.934259461004176 H2A H 0.492975485678967 0.136459765454408 0.819316041850255 N3 N 0.638108557683502 0.145947560715672 1.226483821577776 N4 N 0.283284817469967 0.209404143399059 0.815390789983375 N5 N 0.297979151723723 0.199082654707136 0.660933162231861 C1 C 0.817038916263075 0.174231586514286 1.214776138269244 H1A H 0.866541572572052 0.193727226914663 1.329774817486922 H1B H 0.781318462173445 0.197732967429981 1.109147417076217 H1C H 0.946696370048029 0.152539429112064 1.203518846843836 C2 C 0.249445336012102 0.237593795507125 1.119712562565644 H2B H 0.103981878932907 0.241607146206251 1.023368479688078 H2C H 0.354438390741896 0.265708571575713 1.114590946534921 H2D H 0.213549139814056 0.236554966289953 1.242757170411311 C3 C 0.370442481910001 0.181769980957616 0.945619046483789 C4 C 0.566306576816054 0.116952025294690 1.083421909809180 H4B H 0.455322629176601 0.092762168540475 1.113568231697962 H4C H 0.697863023526064 0.098986352364667 1.054286959199667 C5 C 0.460331438859829 0.171080222408237 1.249977420809556 H5A H 0.510771193644828 0.195839839162840 1.348742085218502 H5B H 0.347680135095479 0.148725573015028 1.287742571529838 O3 O 0.033693301300053 0.077028904187748 0.239274672989289 O4 O 0.327550129253450 0.040084033103252 0.261855822366649 N6 N -0.199640450622317 0.090692049367061 0.756825337059787 N7 N -0.141846369049274 0.070647921919760 0.489596627307598 H7A H -0.155399351651442 0.084954242895197 0.375059518564987 N8 N 0.089991983852686 0.043240330667258 0.726442368770777 N9 N 0.205232810965063 0.044372137981085 0.487092208232763 N10 N 0.184567379739230 0.054217464541396 0.326812057513941 C6 C -0.094592464717678 0.134183182166449 0.768696593892592 H6A H -0.029175981575310 0.142046373500114 0.900727595626299 H6B H -0.210474026068827 0.159620979913233 0.714881688769784 H6C H 0.032766815603423 0.135223840293754 0.703025808294699 C7 C 0.288839099574545 0.022827198190326 0.810625616647556 H7B H 0.328321383702767 -0.004588121073499 0.736648024177054 H7C H 0.272777842073444 0.010399150800777 0.931767616141348 H7D H 0.417437857398606 0.047125747137119 0.831861652586745 C8 C -0.059734827999414 0.055124281097213 0.829670114334033 H8A H -0.152059020868969 0.025316835873952 0.842051271060577 H8B H 0.032530203674796 0.064924446062394 0.953787216660940 C9 C -0.299758570661072 0.078445959156206 0.585426636253828 H9B H -0.393728827679255 0.048249838720560 0.585088980457052 H9C H -0.401445666303825 0.105304839307447 0.523342148833474 C10 C 0.046455314247910 0.053731325616131 0.562596546373626 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2492_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 _cell_length_a 6.944416578759355 _cell_length_b 12.416680316207941 _cell_length_c 14.905353198182185 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I I 0.646223815264722 0.747988688734953 0.674290811860635 N1 N 0.163447230518064 0.616409892931342 0.722346404425511 N2 N 0.154393004007553 0.660844547844279 0.808666131571431 C1 C 0.246937550728517 1.002617380110394 1.143345149396600 H1A H 0.384228305177740 1.046290076941102 1.147263280917126 H1B H 0.233788586643392 0.949830699966059 1.202069663819271 H1C H 0.130503087396350 1.063136544018397 1.146332539623266 C2 C 0.234865485257312 0.939190048403051 1.058075897943916 C3 C 0.151072376559264 0.835948467694141 1.057293608878883 H3 H 0.098010152581227 0.802750049384130 1.120404165392173 C4 C 0.138342607163900 0.776447701506233 0.978749566666898 H4 H 0.072967677152026 0.696770133354251 0.978793082130281 C5 C 0.210225696325311 0.819051843838637 0.897851705056091 C6 C 0.291103247928355 0.922930170030818 0.898137745248820 H6 H 0.345272854274869 0.957530467957424 0.835902765911888 C7 C 0.303161803303849 0.981942995349716 0.977015757020300 H7 H 0.364765478218248 1.062701445905071 0.974796881182043 C8 C 0.209226927324338 0.760440909873498 0.813996409688179 H8 H 0.267554081510616 0.802964513768257 0.755543163794247 C9 C 0.205744102492262 0.509713708150675 0.719251131402037 H9 H 0.229676659506452 0.469870204026709 0.783295517496235 C10 C 0.220472549312405 0.457598310220570 0.637945590171662 H10 H 0.255060623256345 0.372216562144338 0.638924772568173 C11 C 0.191692803808899 0.515104156218567 0.558480591796891 H11 H 0.203655805764838 0.475190670463387 0.493712436910647 C12 C 0.144609974858667 0.623736258441303 0.563266567414368 H12 H 0.118671370783267 0.671054539571011 0.502709672925826 C13 C 0.129669871721617 0.673404243864923 0.646171926755373 H13 H 0.085927182768156 0.756512061176976 0.654374620326394 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2493_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d d' _symmetry_Int_Tables_number 70 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+3/4,-y+3/4,z 3 -x+3/4,y,-z+3/4 4 x,-y+3/4,-z+3/4 5 x,y+1/2,z+1/2 6 -x+3/4,-y+1/4,z+1/2 7 -x+3/4,y+1/2,-z+1/4 8 x,-y+1/4,-z+1/4 9 x+1/2,y,z+1/2 10 -x+1/4,-y+3/4,z+1/2 11 -x+1/4,y,-z+1/4 12 x+1/2,-y+3/4,-z+1/4 13 x+1/2,y+1/2,z 14 -x+1/4,-y+1/4,z 15 -x+1/4,y+1/2,-z+3/4 16 x+1/2,-y+1/4,-z+3/4 17 -x,-y,-z 18 x+1/4,y+1/4,-z 19 x+1/4,-y,z+1/4 20 -x,y+1/4,z+1/4 21 -x,-y+1/2,-z+1/2 22 x+1/4,y+3/4,-z+1/2 23 x+1/4,-y+1/2,z+3/4 24 -x,y+3/4,z+3/4 25 -x+1/2,-y,-z+1/2 26 x+3/4,y+1/4,-z+1/2 27 x+3/4,-y,z+3/4 28 -x+1/2,y+1/4,z+3/4 29 -x+1/2,-y+1/2,-z 30 x+3/4,y+3/4,-z 31 x+3/4,-y+1/2,z+1/4 32 -x+1/2,y+3/4,z+1/4 _cell_length_a 9.960853146036747 _cell_length_b 13.653412688853884 _cell_length_c 24.302904206938237 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.473822453980217 -0.044944059668827 0.441321123971496 H1 H 0.453684157738463 -0.060579176311273 0.481144043089476 N1 N 0.542253497365776 0.044984432911700 0.448412829480087 N2 N 0.567432714253164 0.033821924810940 0.352197263476410 H2A H 0.513837298972457 -0.029752922426311 0.352203546220907 C1 C 0.586416661952573 0.078977100588367 0.401717628383242 C2 C 0.597690860349099 0.077512003624960 0.301857326584359 C3 C 0.574172479881877 0.029704476807662 0.252109637206561 H3A H 0.537202578097393 -0.045090460132933 0.252301536808146 C4 C 0.599955967227500 0.077275007479095 0.202656343610909 H4A H 0.579735334513958 0.039481230760675 0.164164248642485 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2494_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 13.247945424718740 _cell_length_b 8.358559288552367 _cell_length_c 11.866372751835803 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 112.630700150892167 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.117826839571112 0.773205205305635 0.553739608239699 O1 O 0.396700341028845 0.872562809734148 0.688672081681432 H1 H 0.341009148615562 0.807207233622764 0.617195252073962 O2 O 0.781133583017361 0.904872083881329 0.609139033789873 N1 N 0.310982156832417 0.709477088483036 0.495036658312438 C1 C 0.494595160033206 0.801007010828787 0.560974255095602 C2 C 0.489348711295488 0.875011493107160 0.666608916094710 C3 C 0.581589955187250 0.955161793009484 0.747650925182868 H3 H 0.576681369179731 1.014658341053862 0.826886383452425 C4 C 0.676715502975373 0.962091796979217 0.725382369230756 H4 H 0.747581702208257 1.027400752305715 0.787085066200906 C5 C 0.683094710267330 0.888928027204969 0.621366628390718 C6 C 0.592412232776984 0.809431480454267 0.539638401010451 H6 H 0.593915757132393 0.754556645321236 0.457134411907802 C7 C 0.790625585884924 0.833408264933438 0.504105748716316 H7A H 0.733372710474473 0.889070535090852 0.419759752731975 H7B H 0.775770636449838 0.703813729457086 0.501801571150278 H7C H 0.874936697217572 0.855371632924012 0.513921036355015 C8 C 0.400436800067521 0.721907445670278 0.474036786207144 H8 H 0.406832895167435 0.675412220471007 0.390429638283518 C9 C 0.218009089490478 0.628829072495355 0.418021096387008 C10 C 0.120299053904472 0.646845428830141 0.438419211850244 C11 C 0.024871634039820 0.566421572509275 0.367737294582703 H11 H -0.048841165061120 0.583836712554996 0.385756087021781 C12 C 0.024681516252776 0.464474670514739 0.274951259224678 H12 H -0.050082240306132 0.402020402876493 0.220238309568653 C13 C 0.120321807020127 0.443773900724428 0.253605485392759 H13 H 0.120950038862823 0.362253490690098 0.182512164104903 C14 C 0.215524386621441 0.524604921826979 0.323691409505528 H14 H 0.289508706729536 0.506105069251474 0.306191564739471 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2495_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z+1/2 5 -x,-y,-z 6 x,-y,z-1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _cell_length_a 16.316548454535251 _cell_length_b 11.345340021069561 _cell_length_c 18.601544987927600 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 112.172179427834166 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.809177641346418 0.405888282992479 -0.194953380835190 N1 N 0.880856837637292 0.162737505405473 0.031527471562466 C1 C 0.879536640727905 0.080569641464998 -0.087834093318950 H1A H 0.813066194857122 0.041378961502603 -0.115158128962871 H1B H 0.921395986508139 0.013990312918583 -0.047932195662719 C2 C 0.913592957634184 0.111604264982157 -0.151954278914696 C3 C 0.908679234300475 0.002524878601718 -0.201944060399163 H3A H 0.928859137144888 0.025058172808033 -0.250297805272427 H3B H 0.841097795331245 -0.032793271641218 -0.226815769086227 H3C H 0.953543804955848 -0.066559344807661 -0.167461805182979 C4 C 1.009583667133484 0.155852003125434 -0.117083754543990 H4A H 1.017352373796734 0.233275120109209 -0.079616713485272 H4B H 1.032245828016552 0.180293857710158 -0.163716845127802 H4C H 1.053465405117588 0.086170309477382 -0.082356363317344 C5 C 0.852171880438446 0.207350999792473 -0.202123259726017 H5A H 0.874942083221403 0.240254721502374 -0.246958749226060 H5B H 0.786153439991729 0.169074281836062 -0.234017531827897 C6 C 0.837277541865058 0.313303107896799 -0.159180957844198 C7 C 0.854033831789363 0.300036702712793 -0.075065462488645 C8 C 0.849835319588661 0.395587657437179 -0.029125459000485 C9 C 0.834924378503207 0.519256702271484 -0.057367072886641 C10 C 0.901748556370962 0.582879038486545 -0.070197901216152 H10 H 0.963342670701759 0.539100227278245 -0.064216220215295 C11 C 0.889296619397859 0.701333335459994 -0.091250986597617 H11 H 0.942207062357255 0.750371473698106 -0.099940519148271 C12 C 0.809641560304693 0.757143320286780 -0.100647965226525 H12 H 0.799410016996345 0.849178023531914 -0.118066098938521 C13 C 0.743098055819735 0.694097386036322 -0.087860598493888 H13 H 0.681167740991393 0.737192298915735 -0.094220789367193 C14 C 0.755572621482185 0.576034491485542 -0.065720401414931 H14 H 0.703813770146921 0.526637256067861 -0.055241698217878 C15 C 0.861633919910758 0.373647211677689 0.049681260448909 C16 C 0.861781220626693 0.464229819542106 0.102547968437701 H16 H 0.853611151865362 0.555198954492654 0.082597839688721 C17 C 0.871233135315990 0.437740147655619 0.177586448371076 H17 H 0.869381334058083 0.507216070663376 0.217401353358819 C18 C 0.881259227338042 0.319299719419794 0.203055985781867 H18 H 0.887779833529611 0.299529188480380 0.262231693321165 C19 C 0.883318646417682 0.229545485263406 0.153860616410812 H19 H 0.891464997572951 0.138021433313658 0.172564246452917 C20 C 0.874721591376620 0.254297187223572 0.076795174451771 C21 C 0.871982169528735 0.184780845420335 -0.040808892969585 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2496_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 8.958687193062207 _cell_length_b 12.302662408683261 _cell_length_c 16.976124036482457 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 104.183600317270660 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.035704850803665 0.626619050489539 0.657669063090689 O2 O 1.052715897719964 0.601514947819283 0.438974927539206 O3 O 0.758622568202029 0.635269786665690 0.181070097363548 O4 O 0.646934612089105 0.859806962166159 0.371619964863870 N1 N 0.834090501747557 0.616502264506232 0.545915527154619 H1B H 0.830271320863036 0.534969545874673 0.556259712634776 N2 N 1.002256778900197 0.762272406697406 0.562318404058662 H2B H 1.094691925589869 0.801280677652777 0.599250577881639 N3 N 0.892295225769930 0.611154832085853 0.313137236021366 H3 H 0.937983860138664 0.539483150227047 0.298676868941359 N4 N 0.714180149163168 0.753071641433687 0.276958202278817 H4D H 0.640405695436992 0.798522561125913 0.229801094058054 C1 C 0.470740361747383 0.607413017232645 0.395290377322489 H1 H 0.429363086187674 0.687675902089225 0.406971362390146 C2 C 0.368027680778504 0.532089779664233 0.350377648834714 H2 H 0.247422396250585 0.554572210715334 0.328243473894355 C3 C 0.416020411049245 0.427857898149531 0.334339364010479 C4 C 0.305528949876211 0.345909975189745 0.286685139338436 H4A H 0.291654779585833 0.277040057940534 0.325370153680552 H4B H 0.347981369789741 0.313203103973145 0.236030803327126 H4C H 0.191260642550587 0.380660726513501 0.261883026759250 C5 C 0.571555475375077 0.401491089551216 0.365341866233688 H5 H 0.612853254961858 0.320931541805829 0.354210742815502 C6 C 0.674868681170972 0.476056328774986 0.410321064854648 H6 H 0.794242231470078 0.451968727186597 0.433708489486238 C7 C 0.625794227201373 0.580273773006162 0.425740881148732 C8 C 0.735931117886256 0.662987443379315 0.473795754543293 H8 H 0.667690723245782 0.729956090709421 0.490252647021819 C9 C 0.960638028292439 0.667668081306729 0.591132178401649 C10 C 0.935234416230992 0.810224540562044 0.482973438416542 H10 H 0.849266280079047 0.871517588452984 0.489135957308521 C11 C 1.055824049720846 0.868507480982831 0.449338386598328 C12 C 1.008873968055553 0.955501435956927 0.395682721252952 H12 H 0.888139870202360 0.979332856772487 0.378361571792506 C13 C 1.115906923730249 1.014496686927322 0.365983771611287 H13 H 1.076539746154821 1.081520208192915 0.324078900898095 C14 C 1.273401194694724 0.990553757666503 0.390058790322089 C15 C 1.389747408171215 1.058820546719585 0.362201733649078 H15A H 1.427460614583018 1.127623721573408 0.403722389849526 H15B H 1.340410569354272 1.093591091115145 0.302004821822070 H15C H 1.493136523376654 1.012447231331762 0.360515033793766 C16 C 1.318944799865845 0.902031486150819 0.442250944413091 H16 H 1.440688941362950 0.880967339784857 0.460141707600574 C17 C 1.212212418583512 0.841336863238206 0.471288273045521 H17 H 1.251394690181691 0.773097086780309 0.511892692733994 C18 C 0.839514722503022 0.724718505466283 0.423074274349897 C19 C 0.938739845117666 0.643064436266629 0.393426893234717 C20 C 0.785725706713215 0.664551441648376 0.252816004682398 C21 C 0.726623215768585 0.785524002193004 0.355739117753740 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2498_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.657949877346757 _cell_length_b 9.025808613486229 _cell_length_c 13.664243928446018 _cell_angle_alpha 96.163719627193515 _cell_angle_beta 90.931872628763216 _cell_angle_gamma 91.389523181176017 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.496592173217350 0.765762721610628 0.889786554780119 O1 O -0.031236373358520 0.272463372252205 1.154564768047798 O2 O -0.166880476250168 0.405280533926897 1.318369896250822 O3 O -0.091674352123474 0.687080317579303 1.388526639483344 O4 O 0.641036035954279 0.389111679785822 0.575606706233116 O5 O 0.535573264139529 0.118697025380765 0.596439599310268 O6 O 0.336676310679777 0.067752627217372 0.746742260603791 N1 N 0.277088084072130 0.887375754241134 1.130185625691142 N2 N 0.377175189957457 0.933878232477867 1.061104697357310 N3 N 0.314754854530583 0.694985319029560 1.022160694064998 N4 N 0.320201125563187 0.564420235070828 0.962582846741997 C1 C 0.138284955926901 0.652874396544800 1.162133488364174 C2 C 0.106187526857728 0.502867833941546 1.128917983349806 H2 H 0.157305887820218 0.453876347408664 1.061482060719349 C3 C 0.007683105546081 0.418802540554330 1.182483330457031 C4 C -0.059610079455572 0.482872369257726 1.269508509971141 C5 C -0.024260818640081 0.633418533667952 1.302661950035445 C6 C 0.073610915644168 0.718292209030129 1.249280443392641 H6 H 0.103102929752105 0.833832686161626 1.274327192621144 C7 C 0.049405089543651 0.199444830204724 1.072869554479133 H7A H 0.023804215090146 0.249380481816255 1.004728773904963 H7B H 0.007668997162207 0.083595666715983 1.065808772837908 H7C H 0.174623131373302 0.202604579646388 1.087235946567085 C8 C -0.106511929894284 0.292889018335310 1.374640468653268 H8A H -0.039520221788842 0.211815623832478 1.328152579365446 H8B H -0.207035013603188 0.237116241838674 1.403456054722810 H8C H -0.034331983036934 0.344853038432366 1.436428102476070 C9 C -0.061609721904608 0.840559881505995 1.422719782839621 H9A H 0.062842976274345 0.863170505894978 1.435919930751626 H9B H -0.122940932050361 0.860272383689159 1.492054514768416 H9C H -0.107410519325619 0.913676085571393 1.370481688924098 C10 C 0.239762708868666 0.743217122356709 1.107430708175888 C11 C 0.398645025235623 0.815751338247452 0.997044980756893 C12 C 0.410665645725999 0.584568770239478 0.888667268916341 C13 C 0.440439778136884 0.465527905059874 0.811682581065786 C14 C 0.529056103004572 0.491269452861032 0.730107499097283 H14 H 0.576204969062334 0.602168783011358 0.722977801149752 C15 C 0.557639815250805 0.374207119880462 0.658043788162581 C16 C 0.500082705079765 0.228885284813359 0.668007470428567 C17 C 0.402675941662208 0.206925719943112 0.747427152764615 C18 C 0.375621607709312 0.323603263130366 0.819571964656422 H18 H 0.302573883793208 0.307501317831172 0.881466134701394 C19 C 0.690773197888867 0.537364891388543 0.559903767866165 H19A H 0.591735440253702 0.611160418620869 0.558445731811072 H19B H 0.745427854648637 0.528285838966350 0.488074858580642 H19C H 0.774583840679206 0.582686897107985 0.617466326727402 C20 C 0.580662639685770 -0.023390853591292 0.626585596764574 H20A H 0.643896616802976 -0.006873569452924 0.697382447030281 H20B H 0.654197239504291 -0.071704318708188 0.567730037397851 H20C H 0.479625584830379 -0.097090467647891 0.632212335874916 C21 C 0.239970103072447 0.042019271900510 0.827796756591350 H21A H 0.305006233801217 0.060608796600079 0.897892776589912 H21B H 0.201851755202717 -0.074775080624987 0.814402354464117 H21C H 0.139378220579064 0.114457032017193 0.829923880595829 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2502_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 9.136133785350067 _cell_length_b 9.573542452409654 _cell_length_c 24.678713905288092 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.184369456781053 0.972661191280548 0.435948805044793 O1W O 0.740446010552697 1.218890179810234 0.249800182813638 H1WA H 0.748628746404074 1.143266586619554 0.221992320374467 H1WB H 0.836477989080717 1.266954592713345 0.253670326695434 O2W O 0.493585721011550 1.375197365635516 0.238053818652670 H2WA H 0.502683626130317 1.454059235957644 0.211038922561369 H2WB H 0.588909625265610 1.324168278581894 0.238656201771717 O12 O 0.075305515601864 0.952615167166884 0.335548997073799 H12 H 0.043543977937235 0.930911081183847 0.296783027001621 O14 O 0.635587933259264 1.152535035749136 0.344714391462901 H14 H 0.678445971025886 1.168008174546148 0.307427033883139 N4 N 0.471967267862092 1.146866660005823 0.427123230205807 H4 H 0.572522913675279 1.192392657615524 0.423772854998739 N11 N 0.210519705605611 1.016454604608256 0.330632770216198 N13 N 0.498912115649986 1.090845698153835 0.335302278546031 C2 C 0.273226553577207 1.032039755524306 0.377452320638043 C3 C 0.420644141488861 1.091585872119148 0.379746120832902 C5 C 0.408319606912594 1.138273706266791 0.478019706181550 C6 C 0.281049716145617 1.059642618009134 0.487415752259032 C7 C 0.223189106010251 1.050341035103205 0.539846766962406 H7 H 0.125279297312660 0.988026891126853 0.546779693626863 C8 C 0.288670505355683 1.120180916889808 0.582893093113744 H8 H 0.241893052147093 1.111054114234358 0.623160967051107 C9 C 0.414510024640257 1.199595406322868 0.573632590592607 H9 H 0.466815467673480 1.255491354710521 0.606825361610293 C10 C 0.473911195141990 1.207539084625950 0.521874569467322 H10 H 0.573368984199975 1.267059131593666 0.514594734404170 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2503_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 21.107705286656731 _cell_length_b 4.696864883749431 _cell_length_c 12.192054140497024 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.905494756825192 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.030366218183180 1.408804344492294 0.662106259466040 O1 O 0.265545599421904 0.309030676238912 0.362797497018173 H1 H 0.237955915559301 0.439330084061119 0.409041477175275 O2 O 0.423883315192032 -0.254016613674692 0.672723665764020 N1 N 0.216955831884625 0.559279757375938 0.522853324412543 C1 C 0.300036370341319 0.215921634009442 0.551784395140741 C2 C 0.304691994385358 0.170855310411984 0.437228297479531 C3 C 0.350109370257483 -0.019354081520354 0.402412564048649 H3 H 0.354221746968948 -0.055994912162230 0.315055242346304 C4 C 0.390499828382823 -0.163036611001859 0.478776641532864 H4 H 0.424758959187206 -0.311819473370215 0.448938412624816 C5 C 0.385845121676494 -0.120359134323040 0.591912893026140 C6 C 0.340504008951536 0.066319886472562 0.627716559235596 H6 H 0.335907660820463 0.095995829825024 0.715385578057999 C7 C 0.474373626169882 -0.426690574325283 0.637305443549291 H7A H 0.505683567111410 -0.301892168641020 0.586924308992703 H7B H 0.455785645084746 -0.612720442053078 0.590695626561091 H7C H 0.501587324578636 -0.498006819626806 0.711699912325212 C8 C 0.254254342685925 0.412497242798822 0.590961407513497 H8 H 0.252257269167377 0.428017630904408 0.680375650351465 C9 C 0.173747609661902 0.758943155749340 0.559808201928596 C10 C 0.128149471641337 0.870745673557010 0.482292507018420 H10 H 0.127293748119562 0.797882718308204 0.397447966592360 C11 C 0.083715463889574 1.069976072240954 0.512352384828677 H11 H 0.048277534433330 1.153780148167143 0.451927361057356 C12 C 0.085034694738603 1.160815234207659 0.621354932910792 C13 C 0.130696043890355 1.057313157096955 0.699560789945995 H13 H 0.132198865736063 1.136774049637204 0.783525193451820 C14 C 0.174675327457598 0.857890792681425 0.668870137040595 H14 H 0.210812655952193 0.784412212942283 0.730237933530751 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2504_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.830839684441872 _cell_length_b 14.386992096558028 _cell_length_c 15.828517786320434 _cell_angle_alpha 66.806364291025290 _cell_angle_beta 73.669234722232702 _cell_angle_gamma 77.348331564738189 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.474739682100810 0.745932648072237 0.511991395418282 S2 S 0.920534417174621 0.437788329430089 0.339758653651303 O1 O 1.018623927168871 0.826546171179615 0.483557352770617 O2 O 0.693545788297454 0.518894404216681 0.603904522570690 O3 O 1.250125537943907 0.923543416185892 0.700702315299961 O4 O 1.074558637121287 0.822739664102132 0.875044138886726 O5 O 0.792357231747383 0.726348026627182 0.904250098028824 O6 O 0.776994170736049 0.276157295722502 0.932728993746690 O7 O 0.705514520905056 0.093012704267681 0.942072405214564 O8 O 0.678916482984091 0.066212698505731 0.791661284625646 O9 O 0.575166493345476 0.622398069947641 0.731829887185089 H9 H 0.605820130151377 0.578441551680840 0.693538716441816 N1 N 0.814019011238534 0.768009530359497 0.414724249916361 H1 H 0.930642452324387 0.793061621906300 0.411880021903261 N2 N 0.749613365591151 0.581073537968025 0.416812039355040 H2 H 0.701127982098739 0.592476795436280 0.480346221807620 N3 N 0.746898281857463 0.769726890956898 0.566870401745974 H3A H 0.665566100793661 0.738103769372727 0.632251132086038 N4 N 0.793092503438787 0.413497723471862 0.518066384507389 H4A H 0.837361187468353 0.340478006612369 0.520810378387083 C1 C 0.784772376187668 0.760431900570769 0.333408685762379 C2 C 0.756245307107025 0.666986853315312 0.333261932188752 C3 C 0.733754209954838 0.663238972717236 0.250088773646345 H3 H 0.706704903093755 0.592175992250262 0.250738423564980 C4 C 0.747773668778467 0.748718943093353 0.167858088256933 H4 H 0.732856253463067 0.743479182647861 0.103571850723543 C5 C 0.781194778034069 0.840132776004006 0.167583082757470 H5 H 0.792836938866167 0.906992543296840 0.103424230171282 C6 C 0.797583282902600 0.845879688401273 0.250625341993326 H6 H 0.819449596721930 0.917082073456066 0.252721245833130 C7 C 0.688726136075276 0.761180106050344 0.494745630037241 C8 C 0.905481718834412 0.801640720751999 0.560021995148024 C9 C 0.933692368498702 0.810987551385396 0.645032562263585 C10 C 1.072810651910729 0.865784931815472 0.630579785941495 H10 H 1.148252684400272 0.899248173923856 0.559280538320210 C11 C 1.115349931558620 0.872972112616925 0.707456634011973 C12 C 1.020000021085799 0.824421036569104 0.799439414347661 C13 C 0.877692986066227 0.771225557598660 0.812730603023599 C14 C 0.833658048424916 0.764594871325153 0.735866930347235 H14 H 0.730804497348433 0.718233385665283 0.747611618571790 C15 C 0.815067795543520 0.483340181423661 0.425247167631030 C16 C 0.737227747629489 0.430529480629538 0.602169436247357 C17 C 0.736122537413463 0.339528651655816 0.688890514614857 C18 C 0.754366611788955 0.353690584927680 0.768367701974477 H18 H 0.780380635627271 0.427683782345018 0.761635450242296 C19 C 0.749191709334511 0.271594433699162 0.853216175838691 C20 C 0.717253300605715 0.175625264979742 0.860413548953665 C21 C 0.705100480788765 0.161709854070610 0.778886375065034 C22 C 0.714617487864888 0.243369484969568 0.693223103938578 H22 H 0.689967005857095 0.233478011890702 0.633116805158431 C23 C 1.356023938830511 0.967722382542651 0.607964971429157 H23A H 1.421214123482616 0.908678012651789 0.577515844412496 H23B H 1.456229563517454 1.003743273558840 0.616367194244835 H23C H 1.272755257916433 1.025689983612263 0.561695892332023 C24 C 0.976021652094045 0.899104296454084 0.914503142976899 H24A H 0.995531951055541 0.975783942760984 0.862863812254970 H24B H 1.029812289832646 0.885468431991584 0.975567680376722 H24C H 0.832255447849789 0.892007114412894 0.935937987379956 C25 C 0.645362012177682 0.673054298575194 0.919586663952115 H25A H 0.538919452666354 0.724323419589388 0.884954694140879 H25B H 0.593863697643121 0.644662952657032 0.995695198677865 H25C H 0.689831379658235 0.609254965945488 0.893698461501718 C26 C 0.823430580960129 0.370076618564471 0.926575843262282 H26A H 0.940618805190252 0.393690503015733 0.869221418911076 H26B H 0.855071609431839 0.353759519956248 0.994374525530228 H26C H 0.710472583927392 0.431058401728860 0.914713220469630 C27 C 0.582288804862472 0.105635106735118 1.025412140241105 H27A H 0.649260841573298 0.129162127584797 1.064618655000414 H27B H 0.534059949804190 0.031726568168230 1.068122864986268 H27C H 0.467951709697477 0.162494393412461 1.005856083594943 C28 C 0.673876102953501 0.047411476157866 0.709816028915812 H28A H 0.562400049333199 0.096070266203627 0.678031467378601 H28B H 0.654301307056108 -0.032841308438497 0.735082836787835 H28C H 0.800144716894851 0.060886190977584 0.657063280800109 C29 C 0.383870732253405 0.633055314803853 0.768021827815377 H29A H 0.314200923711341 0.645734424817364 0.712327003771433 H29B H 0.352134075953318 0.702330038590280 0.785672724023523 C30 C 0.325222105201462 0.541800498914057 0.854625071000823 H30A H 0.362897798808368 0.471373033393420 0.838704530748549 H30B H 0.178936458266322 0.551392232324671 0.879797395846596 H30C H 0.387737674704785 0.532656869708007 0.911855468238637 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_hk2505_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.801089512612356 _cell_length_b 8.666529663674229 _cell_length_c 13.926981752451233 _cell_angle_alpha 105.337579497675691 _cell_angle_beta 105.509236874601285 _cell_angle_gamma 96.203701745456229 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.124627296713432 1.425135444561818 0.157829569240576 O1 O 0.416283401272460 0.648403379521603 -0.060120754217101 O2 O 0.376750397757066 0.556440336279198 -0.269108396043266 O3 O 0.225450575837742 0.730409384134565 -0.390035337979389 N1 N 0.067635991313398 1.223594374258255 -0.136632200630294 N2 N 0.040758510321188 1.355470282261660 -0.064542145486811 N3 N 0.162251621181151 1.187766999879975 0.017142240004832 N4 N 0.225351914613076 1.142899453669161 0.104330791284401 N5 N 0.372565762927628 1.198352485087258 0.489533160936904 C1 C 0.199995015140080 0.974883455624325 -0.134600077828899 C2 C 0.277547256348329 0.882494209768495 -0.072005525636202 H2 H 0.293954284312592 0.921714689378100 0.011058974432885 C3 C 0.336272913101218 0.742415924996470 -0.116600398224406 C4 C 0.315631022059230 0.691879408159262 -0.224386715560467 C5 C 0.239053368419218 0.787105000860588 -0.286474157287452 C6 C 0.181628842938256 0.928411582063988 -0.241888891563439 H6 H 0.120585015419754 1.002172422488755 -0.288563908710881 C7 C 0.417667227911337 0.686754826446714 0.047320423410230 H7A H 0.498850165763342 0.808442620332406 0.093519179146704 H7B H 0.479501114682342 0.594333902194675 0.076591777984662 H7C H 0.279028946654122 0.679539950347620 0.052128664181616 C8 C 0.266394370850659 0.403247697574567 -0.280763813752892 H8A H 0.251332300174522 0.396311603277419 -0.206039253194326 H8B H 0.335345933208834 0.307791612292776 -0.312463881765877 H8C H 0.131497056034421 0.388184556557417 -0.336713273383506 C9 C 0.157579311002792 0.828580521233965 -0.454296442653120 H9A H 0.015932467378256 0.836757632445252 -0.459338385253407 H9B H 0.165299813268007 0.766668126812214 -0.531953605438362 H9C H 0.241544240329059 0.951651483487007 -0.425294140420035 C10 C 0.141927621449696 1.122620337717427 -0.087944157520734 C11 C 0.099802806924749 1.331848133599005 0.027691000330144 C12 C 0.213983848252122 1.256338605641452 0.184669850906808 C13 C 0.268266423940404 1.238847625652950 0.289428243459970 C14 C 0.276970935739115 1.364457097311088 0.378538719776880 H14 H 0.246090916839140 1.482154166149217 0.373368876189284 C15 C 0.329210637808084 1.338817005752799 0.475974752019739 H15 H 0.337547445750228 1.436302859788560 0.546137654432447 C16 C 0.363765532146503 1.078204039380725 0.403225424021468 H16 H 0.400243372997678 0.964894128977651 0.415086844691333 C17 C 0.312931940644762 1.091851110718170 0.302827858721099 H17 H 0.305608353896859 0.990017361614810 0.235704797309064 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_im2071_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 9.662780726783922 _cell_length_b 8.487509805780380 _cell_length_c 19.407613761806626 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.065792529889137 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.096222394181557 0.584774644784873 0.232194290059246 O1 O 0.506704322573600 0.714317834714202 0.338560193299277 O2 O 0.518186382704835 0.810750401140818 -0.088934881816097 O3 O 0.357303437982080 0.617624927914864 -0.102663849190333 N1 N 0.275912641796344 0.642579420883234 0.333661078428014 H01 H 0.186700846842233 0.635018471523974 0.361481369025075 N2 N 0.366212036140953 0.665977699642155 0.224752368114419 H02 H 0.448372352165788 0.707676612805940 0.254921504783388 C1 C 0.392181834517200 0.677118152883918 0.444976783504272 C2 C 0.475844733695848 0.784013735235005 0.481865362764779 H2 H 0.539932041632442 0.866223529522698 0.453562869526832 C3 C 0.476904664266432 0.782711441500522 0.553535338425485 H3 H 0.540867838541343 0.865291658555898 0.582829338312220 C4 C 0.398860355862512 0.671216903522661 0.588712386702774 H4 H 0.403573710324569 0.668638760726993 0.644817440115135 C5 C 0.318639574676413 0.561850389679298 0.552179653202231 H5 H 0.261829647907005 0.471490146606583 0.579659094958505 C6 C 0.313252634065839 0.566030201573679 0.480409202883907 H6 H 0.251468885475105 0.479527839989549 0.452153123621136 C7 C 0.397885827434722 0.679722807898019 0.368629279570640 C8 C 0.253498870808293 0.631613773953124 0.262256215117948 C9 C 0.378348250501030 0.671895906928570 0.152902459029411 C10 C 0.314137259025010 0.563173421834524 0.108141033190177 H10 H 0.250508030019335 0.470208519865384 0.129124857636782 C11 C 0.332723302849540 0.574900915184588 0.037574035725549 H11 H 0.283334721565585 0.489964141847063 0.003112657819340 C12 C 0.416226972489179 0.694352375825290 0.010576184901267 C13 C 0.482511398584523 0.799995162072712 0.055678463649957 H13 H 0.546791723593352 0.892343543736096 0.034598269545526 C14 C 0.464261641174026 0.789432982481850 0.126184320571365 H14 H 0.511456491658627 0.875682454089516 0.160939526624300 C15 C 0.437576606783748 0.714222275711967 -0.064167958408179 C16 C 0.368991570088015 0.632746252592308 -0.177177663548276 H16A H 0.477761960569813 0.616081193986170 -0.190629432175014 H16B H 0.340270085211881 0.753500675180868 -0.191623545365986 C17 C 0.274134363181051 0.511340156156590 -0.209625744557406 H17A H 0.301828491758367 0.392278227133330 -0.192234073832898 H17B H 0.283083357803821 0.515178028336412 -0.265876514791949 H17C H 0.166269178275416 0.534557744380683 -0.196523115309915 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_im2073_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.610198007038947 _cell_length_b 27.058302263224270 _cell_length_c 11.103588183550418 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 109.355209359165528 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1A C 0.433224129301178 0.183980024151483 0.702759799133362 H1A1 H 0.580204103334751 0.194044398784869 0.747789921329717 H1A2 H 0.428971743264951 0.145603345044381 0.669697788725805 C2A C 0.349124688148225 0.218308995558593 0.587633846021344 H2A1 H 0.370418310978895 0.257067853897174 0.618638258225992 H2A2 H 0.420371968481923 0.212971489396048 0.517297623149133 C3A C 0.140894761467495 0.209419414355697 0.524631438425673 H3A H 0.118213826189197 0.174467729479497 0.471546892470205 C4A C 0.035445097585376 0.210379748768125 0.619618369973625 H4A1 H -0.110412647385545 0.199574361559750 0.571446984923338 H4A2 H 0.032984185401247 0.248289597104243 0.653986660118220 C5A C 0.123048340589649 0.175251536219424 0.731842923419399 C6A C 0.003189938395208 0.171421762661028 0.820115698153487 H6A H -0.133987939896798 0.157350725117794 0.761861845515326 C7A C 0.090405259282153 0.137726821633394 0.933885206298277 H7A1 H 0.077510882316689 0.099747618735910 0.896752280763287 H7A2 H 0.009607939172686 0.139724482073089 0.999138157363722 C8A C 0.295243617769131 0.149030554954299 1.005367628925619 H8A H 0.301822349166483 0.185452145752877 1.050854104084854 C9A C 0.411028413674726 0.149784227016831 0.913863868562154 H9A H 0.393965295342749 0.112967136474146 0.868711077731096 C10A C 0.332819383676330 0.187870703061533 0.803149317015783 C11A C 0.619912899238824 0.156588239535277 0.987485238679555 H11A H 0.699184530025052 0.151713167558595 0.921943050433781 H11B H 0.647719027095191 0.194709784468757 1.022589610204666 C12A C 0.698723182435615 0.121018063643487 1.100848760930730 H12A H 0.844969834793887 0.130992472592083 1.150911997254230 H12B H 0.698015363352369 0.082923397565533 1.065123440351033 C13A C 0.583162179987695 0.122487971542874 1.190711968920471 C14A C 0.379013842758400 0.110837947350016 1.110028939841824 H14A H 0.385334721890228 0.075622415824542 1.060751563220528 C15A C 0.280905788091642 0.099834348953048 1.207484282527884 H15A H 0.163752110430275 0.074303725963045 1.167844394098800 H15B H 0.224865341458238 0.133775238783445 1.234644995429288 C16A C 0.434456072852934 0.076895395948844 1.323272197235018 H16A H 0.402687696620914 0.038742883778263 1.342276420057748 H16B H 0.452133216967830 0.098072716874387 1.410747881091185 C17A C 0.616776826190668 0.079133767328069 1.290936822238880 H17A H 0.633889436623887 0.045351397162647 1.240365462882361 C18A C 0.604416411420796 0.172583167024797 1.259428522100222 H18A H 0.749649269092728 0.178669032235348 1.319413630944235 H18B H 0.517761478626856 0.175171405602923 1.320765160631147 H18C H 0.565025553364687 0.203227222849039 1.191420098598511 C19A C 0.362156091610368 0.240731146864371 0.857523640492828 H19A H 0.286079305620013 0.268465924726344 0.788127567522429 H19B H 0.510409486797021 0.250255728808410 0.885492639836727 H19C H 0.317696449116026 0.244708736855342 0.940864590412687 C2OA C 0.791576988893152 0.085623907502080 1.403785800985833 C21A C 0.970744786333200 0.068727676799361 1.388572124502836 H21A H 0.975002674988877 0.077228089806632 1.293173788125720 H21B H 0.978469179287861 0.028283127547523 1.398785593192550 H21C H 1.091687429477649 0.084580657039206 1.461855969782303 C22A C 0.059097971128681 0.244245456965795 0.312369900400399 C23A C -0.047921612694585 0.285373992403566 0.228874857203065 H23A H -0.093395709605523 0.273453646837384 0.129089824839396 H23B H 0.042591067986533 0.317771261538894 0.238601470951469 H23C H -0.166043669832686 0.296674329618408 0.257963013509805 Cl6A Cl -0.052812873539392 0.231672205698421 0.873676691312454 O3A O 0.054587668050498 0.248645203579979 0.432609127447821 O5A O 0.121541079132350 0.125502400915208 0.683790516477205 H5A H -0.003811954946467 0.118525639396303 0.620544681303089 O20A O 0.788265526222041 0.104495467743478 1.504793284646429 O22A O 0.140118548147416 0.211034656116042 0.277062137282916 C1B C 0.421448312849094 0.401119256545727 0.625844462798784 H1B1 H 0.393484815098052 0.439763249431823 0.595088985685089 H1B2 H 0.321703309575135 0.390527043738156 0.673447419801494 C2B C 0.388176702569811 0.367786416446854 0.508421512629259 H2B1 H 0.396337387565700 0.328672606522286 0.536446508376313 H2B2 H 0.247324514995426 0.373982106271123 0.441019185699490 C3B C 0.531072493527347 0.377425204918037 0.442214967891504 H3B H 0.504087301867056 0.413466685280534 0.394466525661278 C4B C 0.730285658236121 0.374518764773088 0.533485615120935 H4B1 H 0.827766021030495 0.384846238484416 0.483494338992966 H4B2 H 0.763777660318861 0.336416098162382 0.566805010167856 C5B C 0.756363459724999 0.409802792715199 0.646533703667996 C6B C 0.962960760909958 0.414805978346440 0.730286474630826 H6B H 1.039922380793744 0.427992673470743 0.668586024667902 C7B C 0.987713231098121 0.450067347514671 0.841471399552641 H7B1 H 0.955552735661633 0.487351987135176 0.800464822195783 H7B2 H 1.133791615851247 0.450105940030718 0.903450077118899 C8B C 0.860315166580119 0.438147109175696 0.918832087544873 H8B H 0.905040664748515 0.402267729466647 0.965750895223432 C9B C 0.653437206903088 0.435386495848409 0.832473776796388 H9B H 0.619927309522189 0.471870911497508 0.786162727682337 C10B C 0.621706087544888 0.396938383408342 0.722468130827243 C11B C 0.522777684120410 0.427423511825737 0.911100841385128 H11C H 0.377749560577705 0.430836440931756 0.848428894470873 H11D H 0.535903582309916 0.389405225925416 0.947662418820838 C12B C 0.555358572968517 0.463338023652974 1.023832161211145 H12C H 0.514787450713892 0.501064141555601 0.987462358470532 H12D H 0.464152165833782 0.452719766206691 1.078462627201204 C13B C 0.760731683636349 0.463737207796243 1.108016981317013 C14B C 0.877879955945832 0.476956230003743 1.022038184736337 H14B H 0.815006949969292 0.511222580191650 0.971671569531227 C15B C 1.071730301562690 0.490653364950205 1.114539352852345 H15C H 1.138412304191096 0.518684599071918 1.072565545964316 H15D H 1.163256427087777 0.458295051327464 1.137404570537350 C16B C 1.035678192226658 0.510290831439526 1.235618365675787 H16C H 1.105952122209058 0.487319183651176 1.319080251053111 H16D H 1.085057076129206 0.548211760325997 1.260373448982029 C17B C 0.822848439392863 0.507452187009665 1.206317376837261 H17B H 0.755627802699725 0.541007283692801 1.155757715514384 C18B C 0.816279812050422 0.413918735648872 1.176361154461619 H18D H 0.964161180769878 0.412641351034911 1.233992349156612 H18E H 0.790265989855398 0.383434332757592 1.107881289545626 H18F H 0.735036610895274 0.406575128440575 1.239650207201388 C19B C 0.647940294094143 0.344070534035697 0.777648591485992 H19D H 0.525799764159887 0.333916002549301 0.803746011624438 H19E H 0.771392511221620 0.340520034676163 0.862809754890315 H19F H 0.661806097068801 0.316290587232748 0.709770385302161 C20B C 0.761914207215250 0.501509618368047 1.320859999287392 C21B C 0.579763446682073 0.524363808625259 1.315354208903335 H21D H 0.471629791171011 0.516309076727242 1.223749920734807 H21E H 0.599424365776074 0.564731100747170 1.319177364733525 H21F H 0.534754138416666 0.512477727533990 1.394683954802028 C22B C 0.383348694268847 0.348140037814337 0.228234546404239 C23B C 0.377737031970126 0.307511573903684 0.135146448197605 H23D H 0.284885892693354 0.318235425129897 0.040656210431974 H23E H 0.325836217710035 0.273417344550379 0.165405259804287 H23F H 0.517551024797406 0.299797334910634 0.132125558009063 Cl6B Cl 1.073970018035120 0.355243914502820 0.787676059970161 O3B O 0.515318811719711 0.340067865845984 0.342948842328238 O5B O 0.707189235684431 0.459303209954835 0.598196832050824 H5B H 0.766587199235668 0.466060484258735 0.532158323363816 O20B O 0.859011907378347 0.478443797296651 1.416379338877449 O22B O 0.279944594301022 0.384184873563977 0.204553314995044 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_im2075_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.292933350907671 _cell_length_b 7.560930610675109 _cell_length_c 13.619891962160255 _cell_angle_alpha 91.599971284439007 _cell_angle_beta 91.561357655270498 _cell_angle_gamma 107.593708953064777 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.285204847196705 0.169397132933459 0.435394187210404 H1 H 0.091990110339723 0.082341788696762 0.424348081705239 N2 N 0.275380402920994 0.103845324225285 0.603922553242017 O O 0.649207850389526 0.360227112713393 0.364917487026573 S S 0.732522363034144 0.324417996342247 0.549163831432283 C1 C 0.226941118740727 0.287085715300675 0.080933536901657 H1A H 0.160233246412147 0.137580980442276 0.061554767032157 H1B H 0.334157623670421 0.358940096906691 0.018586527638903 H1C H 0.049691132345402 0.332263439393145 0.089403088633533 C2 C 0.401655105907984 0.328915692391305 0.174961497065311 H2A H 0.580818023771804 0.286796955977065 0.164634234367453 H2B H 0.468866641660350 0.479107694730916 0.191728867307597 C3 C 0.253956100918826 0.228223087558474 0.261487314807025 H3A H 0.073458368139785 0.268158237670159 0.274296136197861 H3B H 0.188311716365566 0.077329038413071 0.245578430275955 C4 C 0.415749075286637 0.260529804089998 0.356392789694550 C5 C 0.401696319328800 0.187295092862146 0.528063605194670 C6 C 0.442220662042895 0.148755487271962 0.687556136899569 C7 C 0.378752840561148 0.091091716210458 0.783275016961233 H7 H 0.181866189333825 0.002789563363466 0.798295142502059 C8 C 0.570726212410928 0.149217775152904 0.858961065766880 H8 H 0.519902615062998 0.104844386152062 0.933178713227941 C9 C 0.827529178991965 0.263272182827263 0.841412409250947 H9 H 0.974992646437493 0.305500077638056 0.901620904963631 C10 C 0.895099619776337 0.323544556064916 0.747296795286973 H10 H 1.091970608531943 0.413711628877612 0.732099740365667 C11 C 0.701190406309014 0.266602032047608 0.671741862721006 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_im2077_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.919523545932333 _cell_length_b 14.724863829296741 _cell_length_c 12.005123281324066 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.758640355130424 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.788334425151453 0.182685402701814 0.376477390280886 N1 N 0.893617574887959 0.677686157319280 0.764358797553803 N2 N 0.826543675487704 0.338520690612664 0.477582437055089 N3 N 0.888698331193455 0.252499609149677 0.471579345718575 O1 O 0.671129784850698 0.477157214522897 0.383631887356077 O2 O 0.844672982820292 0.757761448793816 0.770322208874000 O3 O 0.993961156004954 0.641044700105686 0.840301862002756 O4 O 0.746338324293779 0.233788695607170 0.273602754314356 O5 O 0.899980957004805 0.104452641039262 0.378145732371669 C1 C 0.723418475594043 0.523424451774244 0.477286194564654 C2 C 0.680315433585610 0.615918365256733 0.482973308818421 C3 C 0.734100073344521 0.666338733248568 0.577444691562122 C4 C 0.833289434077574 0.624344458197176 0.667502128754766 C5 C 0.877562564931342 0.532868129370540 0.664468453641378 C6 C 0.823256834249692 0.480900785025303 0.569875740066433 C7 C 0.875440600684493 0.386759203197600 0.565942612244549 C8 C 0.597274120249473 0.149518094889971 0.428301377015812 C9 C 0.578141883071839 0.157952542738734 0.541951646709657 C10 C 0.430842266569268 0.123869111556401 0.579822260575935 C11 C 0.305551837108548 0.082178435909181 0.505467117118778 C12 C 0.327105348081841 0.074432749095330 0.392079070327944 C13 C 0.473243566694160 0.107952337028810 0.352723285303597 H1O H 0.715996107039783 0.412490036552322 0.394770367635402 H3N H 0.945990316001074 0.220338843243394 0.543759105101990 H2 H 0.605843276488406 0.647452401058441 0.411412914765088 H3 H 0.703520217908212 0.738008233695517 0.582447547602870 H5 H 0.952267175756216 0.501882774621612 0.736227220653277 H7 H 0.958955510662025 0.358856090318902 0.636879042838206 H9 H 0.675232011379741 0.189355990358557 0.601126367162569 H10 H 0.416894451698612 0.129147247343049 0.668691110617318 H11 H 0.191493096757287 0.054949458374701 0.535403142180400 H12 H 0.230084463138494 0.041687254759018 0.334125921865771 H13 H 0.491633700305132 0.100669061785963 0.264878265030422 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2310_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 5.601438469726896 _cell_length_b 15.894446835231836 _cell_length_c 17.530891596100950 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.308044851615677 0.549856955572228 0.637812775055331 O2 O 0.890424678430270 0.513167564156690 0.434702344666835 O3 O 1.089612391244070 0.357958415449513 0.339994011541409 O4 O 1.353145774325514 0.459878292367679 0.376846530797392 C1 C 0.476509531299554 0.488300767774749 0.634613552996955 C2 C 0.490801046906329 0.437809460770146 0.701124170452909 H2A H 0.366762737458677 0.449864680674965 0.747542880717389 C3 C 0.658444399192841 0.375312706386208 0.705628483135848 H3A H 0.671383178861808 0.336085521686172 0.756424946809740 C4 C 0.820585713693005 0.360498497619454 0.644821020318823 C5 C 0.995922834898670 0.297152705469275 0.650949002470874 H5A H 1.003543770240245 0.260652565228121 0.703488748595398 C6 C 1.156211182872637 0.281834038000621 0.592537185736242 H6A H 1.294063644306740 0.234126482147747 0.598927267461139 C7 C 1.143748411712417 0.330437553715449 0.526174040955522 H7A H 1.272362309732780 0.318452926479748 0.480798045915197 C8 C 0.975768605025707 0.394951459172409 0.517313899675554 C9 C 0.805851264514726 0.411509755744881 0.577305101600545 C10 C 0.628593276013732 0.474797132317178 0.573264152486488 H10A H 0.617653523963756 0.512999574254457 0.522230800180541 C11 C 0.288413905618912 0.607946999821420 0.574556526454772 H11A H 0.219017966679232 0.573958231044136 0.524544929050017 H11B H 0.465546947488273 0.632920018102733 0.560198859746305 C12 C 0.123923794770167 0.678240811204268 0.597572668886176 C13 C 0.180737573373844 0.761448408524992 0.578841696494217 H13A H 0.346405520753143 0.775199883715263 0.548731743258243 C14 C 0.026446300254965 0.827002732395416 0.598454952220063 H14A H 0.074550578297729 0.891352858374875 0.584082658213478 C15 C -0.185638627352609 0.810062029876935 0.637187112902778 H15A H -0.307183466295969 0.861310773363371 0.650951976396616 C16 C -0.241468342368493 0.727332890787595 0.657394723985271 H16A H -0.404621416110842 0.713418344099180 0.688811727818477 C17 C -0.088193370224609 0.661891405386822 0.637184077311129 H17A H -0.133267580053579 0.597354483736128 0.651932726027932 C18 C 0.994985681376490 0.446114869874037 0.448489212708646 C19 C 1.153809784397740 0.413847247078632 0.383413105556334 C20 C 1.505041419528547 0.441773557403023 0.311278095739852 H20A H 1.614950119076410 0.497818367353088 0.303565076692405 H20B H 1.395164534067391 0.428953040635975 0.261122122421878 H20C H 1.618790954733353 0.387649415097959 0.324154031856639 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2311_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.917406241668252 _cell_length_b 9.746682188064520 _cell_length_c 10.708006801219716 _cell_angle_alpha 97.070267868213307 _cell_angle_beta 94.868445102878539 _cell_angle_gamma 113.251287006328980 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z I1 I 0.685006041566807 0.788813708513643 0.266184644022507 S1 S 0.660384869904264 0.889518233486733 0.687017735860297 N1 N 0.087447684566858 0.546324649817922 0.315807068154982 C1 C -0.048592946157591 0.440058526358857 0.220430461017711 C2 C -0.127417138034681 0.483680342203165 0.117923195043241 H2A H -0.086896649901922 0.602070385299176 0.110677469033267 C3 C -0.258758167571972 0.373897464195068 0.024127827746962 H3A H -0.321027530332000 0.407298824169837 -0.054803008158766 C4 C -0.315853721014154 0.218752026495104 0.028345917938117 H4A H -0.419603076304170 0.136312098694544 -0.047498002179054 C5 C -0.242528569143360 0.173986703594327 0.129267859736805 H5A H -0.284162610096822 0.054815996926632 0.137082243142347 C6 C -0.109145202712603 0.283052951495093 0.227007130642633 C7 C -0.032472166139667 0.240203518534085 0.332184603274113 H7A H -0.082993871142045 0.119971871277756 0.338857563343611 C8 C 0.105572472635540 0.347683206709030 0.420625920169351 H8A H 0.170228455899231 0.314064470552065 0.498226392865984 C9 C 0.172446478861538 0.503820422053145 0.411237895186861 C10 C 0.326025524176250 0.616834103314852 0.498186928299438 H10A H 0.392446413644561 0.728615827308351 0.472688009343235 C11 C 0.396406587620953 0.590460977516736 0.609117897326233 H11A H 0.339127587232726 0.478021625321152 0.636306167010130 C12 C 0.543992134600993 0.699635901901831 0.700321779361565 C13 C 0.612757325628912 0.672053330784588 0.814393868861609 H13A H 0.556020975268046 0.559511371764002 0.839988115199585 C14 C 0.756079939902421 0.801663018414521 0.888211431945212 H14A H 0.824095119856621 0.803522377137099 0.981244028295468 C15 C 0.796965707695410 0.927801175990889 0.830299582166107 H15A H 0.904167663478148 1.041002061873040 0.863374919902567 C16 C 0.139055735383917 0.708183044295947 0.312930865902351 H16A H 0.184228700905450 0.771089641032754 0.409879055797216 H16B H 0.016509667943579 0.724520652393880 0.275428045252112 H16C H 0.252479694461717 0.751269879564865 0.256374279464004 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2312_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 19.550759174615109 _cell_length_b 3.908799380472319 _cell_length_c 14.095815168641039 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.716300626947991 0.289872530455958 0.548114724663345 O1 O 0.560866212923423 -0.249912159090318 0.107904042608203 O2 O 0.527574368385029 -0.204310538373003 0.357558604226080 C13 C 0.469063805058461 -0.486525196501230 0.178410497606847 H13A H 0.434141205461310 -0.570198684595376 0.233262436099277 C1 C 0.757415045217496 0.362171953098868 0.440294573243297 C2 C 0.822534109347865 0.506348410344614 0.443864655926754 H2A H 0.845083666932590 0.569645443362063 0.512145545385641 C3 C 0.858413561386221 0.564096461933168 0.360093983113744 H3A H 0.910016223545588 0.669930783901024 0.362658131200983 C4 C 0.828134114076974 0.481121587748167 0.273209738422955 H4A H 0.855573086867375 0.529575441341767 0.207382637350925 C5 C 0.763383623174785 0.337531049216345 0.270502521322965 H5A H 0.740648240770176 0.275873867171886 0.202180028440044 C6 C 0.725792486801976 0.270593802357396 0.353869104236955 C7 C 0.658336527710435 0.115901206484763 0.350927216167655 H7A H 0.630251680595255 0.100956201640746 0.417673699803513 C8 C 0.627027417739515 -0.015026111157854 0.273565420018231 H8A H 0.651254970781232 -0.015255610330904 0.204048632360159 C9 C 0.559141477240311 -0.174979109132470 0.280936947556503 C10 C 0.528589785690656 -0.306396930199890 0.194039154522597 C11 C 0.520596700249303 -0.392263306315146 0.039737703752176 H11A H 0.537606689014217 -0.365500222044337 -0.032891635059090 C12 C 0.463986348387120 -0.541751891931973 0.079346397225329 H12A H 0.424580081738790 -0.676670900387275 0.040575239804907 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2313_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 _cell_length_a 5.288734251059906 _cell_length_b 13.873920354789988 _cell_length_c 25.326488118577895 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.009690155023509 0.134219457236076 0.485405134770917 H1H H -0.061913227536846 0.199927819206021 0.499881152761764 O2 O 0.380637801850482 0.199396481072697 0.475642580203974 O3 O 0.423520325077494 0.061773848633473 0.339425165781038 O4 O 0.831987428394070 0.096291609736368 0.363634068188543 N1 N 0.563019250522221 0.042598902923514 0.425020565663387 H1N H 0.703400095865093 0.067070286352377 0.449205200405031 C1 C 0.311493107905908 0.035060673964908 0.447242584259291 H1 H 0.181516901919957 0.020877357671240 0.414286756059606 C2 C 0.285898436567937 -0.047177302669984 0.488457388441650 H2 H 0.087369016606335 -0.045292246292044 0.501626561291018 C3 C 0.453376031456673 -0.029465329395102 0.537142057338360 H3A H 0.653791868680453 -0.032203662538390 0.525239368626218 H3B H 0.419690322482843 0.043927821310966 0.552153241778845 C4 C 0.406478783057109 -0.100747618240763 0.581998382079204 H4A H 0.518391860419526 -0.082311286177008 0.616994205282729 H4B H 0.455397104061445 -0.174897388593322 0.571023340194549 H4C H 0.207207719508492 -0.099784106835548 0.594106327741606 C5 C 0.335450827776940 -0.144962069342013 0.462452832373110 H5A H 0.221162633134734 -0.154461992481284 0.426658182032028 H5B H 0.289957872679578 -0.204037331374711 0.489586157191163 H5C H 0.535029197188909 -0.152077085699917 0.451184676782429 C6 C 0.231172414887614 0.131570989410694 0.470826904591738 C7 C 0.590680382640903 0.067074198865237 0.373002709592168 C8 C 0.891016220087175 0.128147551028333 0.310367323209718 H8A H 1.035233690255635 0.079022233786763 0.295280887153920 H8B H 0.719787048936019 0.123341554867379 0.286286313454267 C9 C 0.993016904631809 0.231280256359637 0.311857781363840 H9 H 1.150642125102483 0.233804597177516 0.340182447120126 C10 C 0.792555181980868 0.306245282582264 0.323758455010514 C11 C 0.649322231547721 0.319809328738510 0.369230844479292 H11 H 0.676199545518894 0.274087733374349 0.403730763861096 C12 C 0.466393581475364 0.392876658801337 0.369875890766113 H12 H 0.351507478701747 0.403715245062435 0.405073228121640 C13 C 0.428072246017541 0.451327438989046 0.325565086197227 H13 H 0.281800438580124 0.506609992776800 0.326405886405672 C14 C 0.573113365431814 0.438934727392194 0.280032573193241 H14 H 0.541897888984595 0.483611516572579 0.245267982682148 C15 C 0.756152861924855 0.366435141434713 0.279422710396143 C16 C 0.935162249469174 0.337910012377325 0.238256151343529 C17 C 0.980534704824830 0.376121588514723 0.188128645644014 H17 H 0.865663810516458 0.435178142063672 0.173045352435676 C18 C 1.177356399770412 0.337494317209268 0.158099042131745 H18 H 1.219837180578090 0.368160675827529 0.119498498190710 C19 C 1.322825149433346 0.260718254093542 0.177055087062821 H19 H 1.477666211953305 0.232489441201778 0.153304652766587 C20 C 1.272263834983332 0.220481823662292 0.226552096964832 H20 H 1.383870786958018 0.160230240579487 0.241195408859676 C21 C 1.080445036915612 0.260041540208729 0.257139344891212 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2314_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.012594432237819 _cell_length_b 7.405096080414645 _cell_length_c 26.615374440991655 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.482900862661168 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.748468398580933 0.286209428595495 0.534337485561628 O1 O 0.295596318669091 0.335532319126850 0.328155992990303 O2 O 0.048898371612942 0.550609364639536 0.349225159581211 C1 C 0.395270048965796 0.330267476188051 0.378022845101918 C2 C 0.601984157610794 0.412454337722180 0.388714181228860 H2 H 0.679715744096865 0.485702655322169 0.359644213335381 C3 C 0.711518558129660 0.398988189311367 0.437137747860878 H3 H 0.873951848644796 0.462238229456916 0.445788181140449 C4 C 0.610696143651544 0.303258678470675 0.473966731080244 C5 C 0.402717930082167 0.220999674840304 0.463229249964698 H5 H 0.326367752725045 0.146319322571523 0.492276082724641 C6 C 0.294499506638887 0.234449215100344 0.414682744138810 H6 H 0.133274442314927 0.170079298692068 0.405451273846872 C7 C 0.119591675556839 0.452625743093236 0.317324223665377 C8 C 0.030387911633960 0.442480709951247 0.263809533584941 C9 C 0.147756742631700 0.358100181460027 0.227265204670484 H9 H 0.310994083586882 0.299370797965453 0.238104108087503 C10 C 0.055777488019251 0.350837743651937 0.177311381471402 H10 H 0.148789389899718 0.285845418974280 0.149150478831049 C11 C -0.155790661216972 0.423673143407052 0.162743394254626 C12 C -0.270850835999901 0.509153819486333 0.199604359875460 H12 H -0.436067425176475 0.565926797307894 0.189205891389119 C13 C -0.178791458165943 0.520505756909172 0.249340889543745 H13 H -0.268760003296288 0.588268192346593 0.277515899534468 C14 C -0.257626007252338 0.409931295857237 0.109235208788618 H14A H -0.157043098858641 0.324201660423246 0.086676943337988 H14B H -0.270967106862062 0.543769592517671 0.091349676629056 H14C H -0.426033362859047 0.352260314875818 0.107929409063451 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2315_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.349245480873463 _cell_length_b 21.098994354295634 _cell_length_c 13.807103827619931 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 99.726444638450417 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.081119494132230 0.623793497212887 0.645869545852295 O1 O 0.079429258509293 0.617558176785969 0.749947588685676 O2 O -0.047872591238706 0.588395582775218 0.575114214605799 O3 O 0.294435681560673 0.599171397985099 0.637981333348564 O4 O 0.536690208655582 0.745617618493489 0.507580358034038 O5 O 0.712112068297233 0.756189214970698 0.805047679641006 O6 O 0.677529549552497 0.960194490165109 0.451376823014034 O7 O 0.806619556660044 0.878813652406443 0.775167823962522 C1 C 0.083502148793980 0.703453313181922 0.609992930740727 C2 C 0.156758567582875 0.748918695326388 0.679669759318557 H2 H 0.199924171529270 0.735682757947158 0.756256814510383 C3 C 0.173867645207161 0.810895489781153 0.648755848263322 H3 H 0.230819291105565 0.846475171465878 0.702665009536347 C4 C 0.121676964879699 0.828198697387462 0.549591772390650 C5 C 0.044405382147575 0.781907143633037 0.482232144541739 H5 H -0.003571125751309 0.794464239712037 0.405699151058932 C6 C 0.024751386336938 0.719436320488446 0.511383006470998 H6 H -0.036711792019671 0.684367453514007 0.457991376277436 C7 C 0.148632715428024 0.894922303458909 0.517170571175117 H7A H 0.113546661307360 0.899661668725338 0.437219259118648 H7B H 0.292438181363390 0.909991850196045 0.539590437042683 H7C H 0.062623331377275 0.928214623673134 0.550664067438950 C8 C 0.342717345687127 0.592752341611911 0.544125225210354 C9 C 0.282095363159180 0.539456005948190 0.488792491053085 H9 H 0.198527664081564 0.504263752004793 0.518087320772531 C10 C 0.329565919243381 0.531527890459019 0.396138491668781 H10 H 0.282868723399210 0.489075370538713 0.354498876805834 C11 C 0.434792989797071 0.577579603648792 0.358806141680715 H11 H 0.471979374638701 0.572215738502842 0.286198601741332 C12 C 0.496967939161684 0.630611150927428 0.414584426230363 H12 H 0.581976436412246 0.665901746291797 0.385645690358829 C13 C 0.454300965168494 0.638811169323203 0.509244483536698 C14 C 0.529432976512842 0.694310724705124 0.566567845768657 C15 C 0.606725943874802 0.801940054848139 0.546689058888622 C16 C 0.607210420635054 0.849746807376628 0.476966434733538 H16 H 0.563805133833756 0.837864212244182 0.400104599451524 C17 C 0.668732527611921 0.909253408632061 0.510604055207083 C18 C 0.730898730246359 0.920462384420209 0.611221057426038 H18 H 0.779601504307636 0.967740594544513 0.633229429933165 C19 C 0.736814714552842 0.871246930589560 0.678474701677633 C20 C 0.670085123562131 0.809489980172164 0.648052794313749 C21 C 0.663900109236946 0.755094272135849 0.713751668987259 C22 C 0.592288417679935 0.697260182163733 0.664497992899330 H22 H 0.586061549707424 0.655426506567326 0.709366326808950 C23 C 0.631650719074840 0.950282697260418 0.347522792532599 H23A H 0.726445701990441 0.915858041014009 0.322829365855247 H23B H 0.648933871980288 0.996495237192496 0.314565384236175 H23C H 0.488084939135276 0.934369794235193 0.326104964672833 C24 C 0.879390678864113 0.939779477567835 0.806264158560607 H24A H 0.993720590346858 0.952789817770363 0.768224158271457 H24B H 0.930618071672550 0.935082643933627 0.884889311288078 H24C H 0.772420984101780 0.976667536072314 0.793626532618696 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_is2316_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 5.738877344439371 _cell_length_b 13.423847900346642 _cell_length_c 14.814652380307502 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 97.773254919351089 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.906041567946501 1.357998377472062 0.438098428962108 Cl1 Cl 0.006874958947500 0.641478963668379 0.299584017768398 O1 O 0.984112366634343 1.142542081035827 0.444421571444087 C2 C 0.487433633293723 1.413838793652769 0.374596060894013 H2A H 0.336341918449742 1.460929862533416 0.352377120834257 C3 C 0.485345662666349 1.308649997616542 0.370261136950052 H3A H 0.330473234223804 1.264746530925428 0.345869919536388 C4 C 0.701379416714431 1.266654693618303 0.402358695001779 C5 C 0.776214467870153 1.162465638289580 0.412781813912975 C6 C 0.598272691883734 1.086017042032860 0.385310532849984 H6A H 0.427218889844521 1.110907891175687 0.352282694995734 C7 C 0.641951721138822 0.988445821290591 0.403024021144447 H7A H 0.814112155985081 0.968383776937151 0.439349498495269 C8 C 0.480809714147967 0.906331789432309 0.378890415374525 C9 C 0.247799018925670 0.919990993265726 0.336740856779429 H9A H 0.177128431916179 0.994763287864731 0.324779690155019 C10 C 0.102470645253923 0.839233575508700 0.312178189078402 H10A H -0.077570080559618 0.850218145055600 0.280280030394125 C1 C 0.704671562133683 1.450596225106535 0.410493296991787 H1A H 0.757139365291319 1.527757415630168 0.421383741295029 C12 C 0.416787567690196 0.726803511137246 0.373479664513866 H12A H 0.478890845045195 0.651414666087399 0.388619783254559 C13 C 0.560757679481557 0.808409527811860 0.397919825839309 H13A H 0.737294672490513 0.797299628286383 0.433935709481910 C11 C 0.189150028324657 0.743006186680771 0.330212100020969 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_jh2064_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.732465022681275 _cell_length_b 10.488917773939150 _cell_length_c 11.893675361215067 _cell_angle_alpha 97.030388139818058 _cell_angle_beta 98.616772615011953 _cell_angle_gamma 105.893747402085026 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.496800591198785 0.687569467095522 0.409688525233400 O2 O 0.391917669885490 0.793925762718471 0.532906331599377 C1 C 0.415418190615816 0.766422483721171 0.433272950735041 C2 C 0.354467178832130 0.822928378131012 0.336468549293193 C3 C 0.363904090055745 0.773395738249814 0.227732223817037 C4 C 0.315577195741605 0.811378681049304 0.118487799831531 C5 C 0.285305180010077 0.715334295720335 0.017185504392323 C6 C 0.236190412668323 0.743364808911554 -0.090124942765815 C7 C 0.216538853374726 0.868948853714980 -0.101607434377374 C8 C 0.250740971624096 0.966194315159815 -0.001403922328614 C9 C 0.299292042343929 0.938901120320231 0.106296544633315 C10 C 0.163196355240674 0.898977921118264 -0.218833092324064 C11 C 0.286857288162970 0.996014507133666 -0.260357921551386 C12 C 0.031778825062160 0.953322151101686 -0.219496784149609 C13 C 0.283187248986267 0.928481992541861 0.368430747498522 O3 O 0.517063938189521 0.730328661705142 -0.287045260893005 O4 O 0.626508540124567 0.628081838159913 -0.409531327537600 C14 C 0.611540809106499 0.664695689494163 -0.309041831718277 C15 C 0.701375126140658 0.638380394895897 -0.207659825799007 C16 C 0.667322403526020 0.666686763491439 -0.102620419365544 C17 C 0.736758401976101 0.655292493991195 0.011455352923106 C18 C 0.649306398691076 0.638292049366539 0.096241080291377 C19 C 0.704983031466152 0.628703004338147 0.208159420726845 C20 C 0.852692794127013 0.639202484380155 0.241878390374100 C21 C 0.940595540410870 0.657768649989622 0.158478704401525 C22 C 0.884979212080312 0.665414803421992 0.045335382330711 C23 C 0.915879038555529 0.636850060166099 0.365866675157180 C24 C 0.834805122167150 0.509846807499461 0.408106394574759 C25 C 0.916299721822164 0.763858734520704 0.446050098007863 C26 C 0.818976754374981 0.578062499735233 -0.232383548170667 H1 H 0.540565645436408 0.659649151465158 0.484380051755458 H3 H 0.410773373911195 0.690175715930962 0.220075544218736 H5 H 0.297420766271514 0.615969777025531 0.023257054278941 H6 H 0.213072076232342 0.666323642767179 -0.166416085663913 H8 H 0.239688621420119 1.065825000840386 -0.007699332739023 H9 H 0.328881257917476 1.018764406145586 0.180812900399151 H10 H 0.128714453945064 0.803044773522450 -0.279896192984953 H11A H 0.249151688689733 1.013387179875329 -0.347234847374643 H11B H 0.379148844126587 0.955843082199935 -0.263370165091792 H11C H 0.325549421053242 1.093731576104387 -0.202519527329531 H12A H -0.011709105164129 0.962505004343232 -0.307745565653738 H12B H 0.062207615141514 1.053507817310414 -0.166096917134657 H12C H -0.056080908316998 0.887039975213819 -0.186891533601933 H13A H 0.242194469298342 0.913774714752040 0.448186748415475 H13B H 0.193440273339527 0.925464977177968 0.299557730271261 H13C H 0.361275945070437 1.029789443859210 0.384747900508852 H3A H 0.464037146169095 0.748723960333543 -0.362882321935024 H16 H 0.570639254169445 0.700384292280556 -0.102974858059453 H18 H 0.535098159748901 0.632596831407698 0.071940805135663 H19 H 0.633552757579566 0.616633282878804 0.270828733338020 H21 H 1.056190360295893 0.668707042228603 0.183181894558392 H22 H 0.958844795138067 0.684101606506669 -0.015037935098754 H23 H 1.029824150831978 0.637620505899760 0.369128820436080 H24A H 0.881998640916056 0.511838821951193 0.498184130565239 H24B H 0.840147218061883 0.417865627556685 0.356401180894088 H24C H 0.719822765101170 0.502984595532811 0.404699912524650 H25A H 0.967603771586626 0.763931431706639 0.534759793990777 H25B H 0.804956148836570 0.767632724820438 0.447201269713684 H25C H 0.976210282088999 0.855516627681461 0.418284742406666 H26A H 0.782524234202005 0.509617557280195 -0.315374513120350 H26B H 0.848479874800492 0.523225883803436 -0.164626284337181 H26C H 0.918439466321680 0.655264552569073 -0.239017990817509 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_kp2168_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.159680953571749 _cell_length_b 9.091588778458412 _cell_length_c 10.919533920517727 _cell_angle_alpha 68.820440333139729 _cell_angle_beta 83.940983514133976 _cell_angle_gamma 86.522191634386658 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.409553712758178 0.341064440518988 0.465611980053735 N1 N 0.519091645440441 0.487624575005060 0.208971694987219 H1A H 0.601451258937036 0.495626717404347 0.128535645893688 H1B H 0.412064655813075 0.553499060673734 0.199387125773067 N2 N 0.671571067017540 0.270123773154490 0.337675275698925 O1 O 0.228318883035878 0.535722239276221 -0.015535122190454 O2 O 0.288296124235196 1.062640466485408 -0.009492452528775 H2 H 0.406911111441607 1.103964934561422 -0.032234085087665 O3 O 0.175188968939252 0.788691238265920 -0.145796585958389 H3 H 0.242194157710186 0.756585218106684 -0.228477390742308 O4 O 0.418217324954173 0.824091345640998 0.059117638826083 O5 O 0.186357067301211 0.590715433463790 0.270576231408286 C1 C 0.289857582236809 0.907266779543778 0.050211193201360 C2 C 0.125316511656326 0.840389920301454 0.115449335945078 H2A H 0.035801046026650 0.938249219487320 0.101249387881437 C3 C 0.140315896656785 0.748718369688185 0.265801004824287 H3A H 0.233164405717741 0.792433309323145 0.308184072421163 C4 C -0.033309869957825 0.729354593109340 0.337992926496966 H4A H -0.105450648919579 0.840298188326043 0.307625055469003 H4B H -0.026299792924284 0.690209932695250 0.444694791456097 C5 C -0.101532864750427 0.598856723530598 0.297678405027757 H5A H -0.129116274502713 0.491972156285596 0.383543662666101 H5B H -0.213305548803326 0.635641661884941 0.245819941381298 C6 C 0.044748438377918 0.568407886783556 0.208416490990010 H6A H 0.054325750387287 0.452137808000436 0.199959903121640 C7 C 0.059058240106528 0.706669806714638 0.075399584328722 H7A H -0.062042869498839 0.744508131011021 0.038013099950398 C8 C 0.164849978752950 0.668511885097943 -0.033116779581378 C9 C 0.544161943104665 0.371666464116109 0.322170140327757 C10 C 0.666977001732003 0.160037627943808 0.464353523394761 C11 C 0.780532740706111 0.035662889107748 0.510838421878147 H11A H 0.885270713255580 0.021590784793648 0.445254378159643 C12 C 0.753641687259159 -0.071372761196645 0.639572852674743 H12A H 0.840462133958857 -0.169632313450158 0.676398022018915 C13 C 0.614467949998719 -0.056688024422506 0.721500874472708 H13A H 0.592741856199036 -0.144853584778666 0.819821994519789 C14 C 0.501514464979691 0.068780823503530 0.677146927131262 H14A H 0.392720123311979 0.079122085497764 0.740523282975870 C15 C 0.530009062899925 0.177515296977547 0.549414185507196 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_kp2170_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 8.055385320380511 _cell_length_b 8.867429591467662 _cell_length_c 12.712223160145903 _cell_angle_alpha 102.017652134988722 _cell_angle_beta 93.061696204011739 _cell_angle_gamma 97.367466791312381 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.816903020089660 0.161885609453791 0.190504189972296 Br2 Br -0.347154080712417 -0.180667333515762 -0.071857057034351 O1 O 0.642137744656646 0.240694428379907 0.581537540725110 O2 O 0.910493647868084 0.283968579591897 0.518462646197992 O3 O 1.091915545569409 0.204492232649918 0.394504200876184 O4 O -0.173370392033177 -0.279593931118920 -0.464794356165471 O5 O -0.405403779185504 -0.169396089154443 -0.391157384608041 O6 O -0.608118175641525 -0.169630272582806 -0.273225884478983 N1 N 0.510099692395971 0.273782028636545 0.373157260240675 H1 H 0.434160627446344 0.287216117808891 0.434857636054348 N2 N -0.020861510331969 -0.218412702694844 -0.251819539465228 H2A H 0.058305263614484 -0.217814310847459 -0.311510398772959 C1 C 0.274754269010284 0.425964947277228 0.683601900663819 H1A H 0.242198299684927 0.469335881485077 0.766219025063655 H1B H 0.166215164899492 0.427709115301629 0.628355288570097 H1C H 0.377918799563641 0.509606318761348 0.667705772619359 C2 C 0.319998294201215 0.260804370025495 0.668729013058717 H2 H 0.343230218982402 0.221427167940126 0.583593002448336 C3 C 0.174076694792254 0.145707992409855 0.690109960505928 H3A H 0.209577370719538 0.028366101502444 0.678332313130978 H3B H 0.064019954500998 0.143396914015226 0.634957757352085 H3C H 0.137241728585791 0.177866197625845 0.772803397131741 C4 C 0.482240573793196 0.251212411918753 0.736197190367580 H4 H 0.492668998877279 0.126496227718648 0.727095814735419 C5 C 0.480125867775552 0.320802057281521 0.857500699405551 H5A H 0.469038772037008 0.445725435104218 0.870143807638463 H5B H 0.368004045046124 0.265314591761683 0.887716004682831 C6 C 0.638612597990635 0.302266557835373 0.922448208934086 H6A H 0.633170075870036 0.353697570675706 1.008551351585194 H6B H 0.646876098985590 0.177530400988448 0.916450785476221 C7 C 0.796100676053178 0.379016101140376 0.881152944085291 H7 H 0.785583926270463 0.504182046323386 0.891938391809352 C8 C 0.957234156791147 0.362991866101170 0.944438435474286 H8A H 0.955077149297324 0.412310673714390 1.030915039818714 H8B H 1.068948561787364 0.421944558884840 0.916015946706679 H8C H 0.972711220352129 0.239692166486616 0.935362537066638 C9 C 0.800277522391245 0.311390961897607 0.760021746235804 H9A H 0.910406477947932 0.368693113633689 0.729032341309526 H9B H 0.814526963005204 0.187187995473211 0.748318757626251 C10 C 0.640665340158697 0.323702063786151 0.694053393052158 H10 H 0.633544297332986 0.447153072407175 0.693343606028615 C11 C 0.738100836456958 0.317714170345929 0.516845204398220 H11 H 0.746445873584707 0.445497323476773 0.543176807174022 C12 C 0.950852056275496 0.234375467340584 0.413189584141389 C13 C 0.804092801699996 0.227226251313158 0.340565060636385 C14 C 0.671020103584476 0.265879310550769 0.398662738215877 C15 C 0.430029747879666 0.254165680161754 0.264556285078629 H15A H 0.522473397822825 0.302314204649314 0.215535113245164 H15B H 0.328381508487216 0.325977813940410 0.271779385029916 C16 C 0.357705794957985 0.087262139448492 0.209147827117292 H16A H 0.259720918818234 0.044169647752870 0.256734795672623 H16B H 0.456841315356601 0.012336066986506 0.206143631959215 C17 C 0.284468894115759 0.083683255817191 0.095350079758398 H17A H 0.192176911421487 0.166087005106801 0.100141013907848 H17B H 0.384860253252157 0.126382566547735 0.048697309416200 C18 C 0.200210477901040 -0.076730712293205 0.033563455083857 H18A H 0.100941075428077 -0.122208290076695 0.079813374732935 H18B H 0.292558840815122 -0.159076659969255 0.025142825247997 C19 C 0.125984813890395 -0.069014522971687 -0.077785476534712 H19A H 0.025301398596109 0.004643968467546 -0.068900458277758 H19B H 0.223076021723991 -0.014396021879896 -0.120966680069449 C20 C 0.055131007797940 -0.228614183159623 -0.147029876685004 H20A H 0.156370478900379 -0.299741656670473 -0.163303311572065 H20B H -0.039039241097102 -0.289840819966702 -0.105780602422125 C21 C -0.176790939563034 -0.192065395189027 -0.273984087314361 C22 C -0.317703632645108 -0.181832457913403 -0.218091639302336 C23 C -0.460278195078119 -0.172903653582912 -0.289788094247821 C24 C -0.224010079262242 -0.166512729845083 -0.385909820631556 H24 H -0.170888368781051 -0.048622266231927 -0.393900453441850 C25 C -0.151773005629130 -0.239395188244538 -0.570157609249671 H25 H -0.112516302767365 -0.112231706709311 -0.555049711816169 C26 C -0.318488719687786 -0.285418028589106 -0.639290378406103 H26A H -0.364039641188684 -0.407658337219660 -0.638242171660055 H26B H -0.411867648043407 -0.216118122521343 -0.602005268401597 C27 C -0.305475508139546 -0.270188176031799 -0.756668627983944 H27 H -0.271723391071679 -0.145681760458256 -0.757079173208937 C28 C -0.474020812721154 -0.329603497299160 -0.822938905567224 H28A H -0.466326606856382 -0.320598852457594 -0.907430488756551 H28B H -0.573491563300170 -0.264242312490537 -0.790317594321223 H28C H -0.513850421099225 -0.453006300056555 -0.823201222454483 C29 C -0.164725560008231 -0.355849696957490 -0.805327368120456 H29A H -0.150400966361148 -0.337817026646854 -0.887636688198845 H29B H -0.200710831309052 -0.482254989215664 -0.812933190536572 C30 C 0.001566525523648 -0.301723128728614 -0.735896993760548 H30A H 0.040971169919692 -0.177469708212403 -0.733917829990243 H30B H 0.100726301493140 -0.364269428264601 -0.772575936925905 C31 C -0.011927344815189 -0.324777279891008 -0.619849327603485 H31 H -0.053655783239044 -0.449893031712702 -0.624894708929729 C32 C 0.156804537849154 -0.279750140399245 -0.549096806378059 H32 H 0.126348785683403 -0.273616381406560 -0.465077314596014 C33 C 0.268601041011668 -0.407322311577212 -0.574846804180537 H33A H 0.304102083581049 -0.421411029715850 -0.658196943228683 H33B H 0.204845560765577 -0.519874163488679 -0.565134964561408 H33C H 0.384822356222474 -0.377181732120099 -0.521476379172535 C34 C 0.251377032234336 -0.121160490312245 -0.555478267653777 H34A H 0.302946354493345 -0.125904743335038 -0.634147947075169 H34B H 0.357213471240075 -0.086548558589314 -0.493600715113090 H34C H 0.171923093439994 -0.028358615588453 -0.544337938590891 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_kp2183_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.822600037459776 _cell_length_b 10.371183460662436 _cell_length_c 10.801365180284519 _cell_angle_alpha 95.952971704799481 _cell_angle_beta 106.500464458898207 _cell_angle_gamma 107.088493546187593 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.337020342169822 0.156522868252617 0.789235281057056 O1 O 0.433421540689970 0.550367717055369 0.844559672847877 O2 O 1.163114631600726 0.772244061756295 0.543657524126268 N1 N 0.584421172407956 0.398226091981941 0.806613314927911 N2 N 0.881312695905037 0.650716160826547 0.658868391731635 C1 C 0.289649015699725 0.308872255393216 0.845217067185190 C2 C 0.440638705055161 0.432004524683781 0.831594195038105 C3 C 0.587407260057085 0.257495192610295 0.810883601145714 C4 C 0.642383364428529 0.197548018600174 0.698237757164952 C5 C 0.647902323139257 0.052068469739303 0.705984495849714 C6 C 0.778220555378619 0.045343849457995 0.839916776041434 C7 C 0.726967965327524 0.108953046118078 0.952881327792425 C8 C 0.720200697973080 0.253505810529304 0.945035621604644 C9 C 0.771803414538395 -0.101910583261866 0.848871115671041 C10 C 0.748553428815591 0.507195839004528 0.801335588805199 C11 C 0.719335219108223 0.539698057621702 0.663315760278393 C12 C 0.833853025289300 0.700950780789449 0.536157407380041 C13 C 1.003442001276566 0.816799422373809 0.532552341993568 C14 C 1.213034676200871 0.725996483321412 0.665308858057702 C15 C 1.049271087022942 0.609593450611944 0.675334958144057 H1A H 0.149422852770985 0.305748345612813 0.784456287471140 H1B H 0.298132634577123 0.320409983262532 0.949248919385630 H4A H 0.783674501449150 0.265329851807052 0.704231959975647 H4B H 0.544147414743871 0.197743784295751 0.602863615540852 H5A H 0.503272308568597 -0.019351308851593 0.687030301171916 H5B H 0.694032483453162 0.016101842646857 0.625793546502074 H6 H 0.924699029643987 0.107946498008010 0.850065237185702 H7A H 0.587125855841495 0.041694228229764 0.949990399420940 H7B H 0.827668217294307 0.111390648308427 1.048425489054314 H8A H 0.863702936344171 0.324039362419924 0.958431955498651 H8B H 0.675046313382053 0.294084681456487 1.023592672578642 H9A H 0.820208533911541 -0.147489027819202 0.774843283384943 H9B H 0.627455314062278 -0.168816512947195 0.836072939747283 H9C H 0.862679463340771 -0.104696658069082 0.946220724355069 H10A H 0.872776553838109 0.475044158532437 0.833950007723099 H10B H 0.771808075942400 0.600560818482253 0.870949185241313 H11A H 0.687085944164520 0.444462945037088 0.590822663734404 H11B H 0.594760356085557 0.572736598472369 0.636737218063020 H12A H 0.715352178904423 0.739268773916717 0.530425889744542 H12B H 0.786952109984786 0.617169696360032 0.448203611494560 H13A H 0.970008790578739 0.851126157456358 0.438728741123082 H13B H 1.042188740189311 0.905236142544229 0.613742464562096 H14A H 1.258696043179134 0.813511747858743 0.748847251709835 H14B H 1.333002525763428 0.690826453609654 0.668830630675203 H15A H 1.017757953496104 0.516348306998263 0.600886311590581 H15B H 1.095257912709508 0.584348030069945 0.772698496690206 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_kp2184_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.975633978648466 _cell_length_b 10.135853708759345 _cell_length_c 11.830348528611168 _cell_angle_alpha 82.856151509490715 _cell_angle_beta 71.644764272979288 _cell_angle_gamma 68.840788640920834 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.336081336437606 0.236851492024094 0.796375828749521 O1 O 0.456074119525876 0.255070968991000 0.450820194814214 O2 O 1.230838104674815 0.300793248042951 0.146831020405412 O3 O 0.113750741894162 0.326822853965778 0.651155249514528 N1 N 0.600186229478838 0.235150514538354 0.594727367320347 N2 N 0.909000451657801 0.398258739315015 0.349191926880936 C1 C 0.284181386652508 0.223136108502859 0.656641095421090 C2 C 0.454213404660767 0.240657849817610 0.556763065899734 C3 C 0.586313242435148 0.217097393457181 0.722268625722768 C4 C 0.715076478690905 0.069720326177142 0.749239936943287 C5 C 0.710691060707781 0.052167022429303 0.880196740983643 C6 C 0.755434989889797 0.168476947073280 0.923591828815234 C7 C 0.623527798387005 0.314241362010771 0.897463638760199 C8 C 0.633692497824202 0.332272774249415 0.765402914187354 C9 C 0.742575626065650 0.148301082950415 1.055752333775152 C10 C 0.774402738884616 0.237831412464691 0.505547744296488 C11 C 0.759216831513744 0.388561838718040 0.456869605763507 C12 C 0.894710440028647 0.350351933089026 0.241181049672532 C13 C 1.047457452575808 0.372735781453483 0.133060884653863 C14 C 1.244046220593193 0.351389695262083 0.250702899276731 C15 C 1.099111229966034 0.326893844105747 0.362091865136363 C16 C 0.270670609267276 0.079470254442668 0.644668600025311 H3 H 0.115837113931833 0.426036461671306 0.657052066367233 H4A H 0.673228547482458 -0.011692542958352 0.723946564801436 H4B H 0.859887510234153 0.055570088642556 0.693064846919853 H5A H 0.569400630272261 0.054546055574875 0.934529700667427 H5B H 0.807549515463307 -0.052928548642989 0.894774429129836 H6 H 0.900464366715842 0.162046343425408 0.872607743918882 H7A H 0.660155597631439 0.398316023667367 0.923711553303914 H7B H 0.478710402420962 0.327199566504798 0.952837831668063 H8A H 0.539004005861400 0.436556619605994 0.746883659830252 H8B H 0.778223536188318 0.324916369702492 0.713346142924333 H9A H 0.844033277839753 0.046853192789634 1.072953763868352 H9B H 0.601747879084388 0.148895018361798 1.108370736974527 H9C H 0.769617048560257 0.233166678141493 1.088445644028468 H10A H 0.801759048967855 0.168281264153479 0.432844603451772 H10B H 0.889139963323860 0.194532900547707 0.546319184371457 H11A H 0.625818717021243 0.436390755582829 0.435179087115210 H11B H 0.756560635109124 0.452678597466072 0.526180948615362 H12A H 0.755962355777160 0.412573715200575 0.230088333618452 H12B H 0.907945975371403 0.237456183783862 0.248101061070442 H13A H 1.045560267075815 0.330043948399994 0.052884455154954 H13B H 1.023401818058854 0.487177148067019 0.119271307383407 H14A H 1.223421776554686 0.465241621174897 0.239224220435056 H14B H 1.385654372387471 0.294047726554344 0.257925048814752 H15A H 1.129722719756609 0.211749085714225 0.376125141871332 H15B H 1.109279296420219 0.367313727049877 0.440538544720828 H16A H 0.153276920067625 0.064446007637057 0.717220654116340 H16B H 0.399487766291489 -0.007842894059201 0.647545825569272 H16C H 0.245551466371145 0.076959011556403 0.558957847598417 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2646_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 _cell_length_a 8.433022598324035 _cell_length_b 14.830182547004810 _cell_length_c 18.459392610857350 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422225445253014 0.443924583276095 0.477468158925934 C2 C 0.467710911187187 0.506707564236917 0.539877349476380 C3 C 0.344798808395706 0.501641784701195 0.600241812033726 C4 C 0.179411047145820 0.519839668484163 0.570622116790607 C5 C 0.146321648377656 0.450936350448886 0.510197424482272 C6 C -0.014737511354696 0.460187960861073 0.475361985122619 O1 O 0.263958672190845 0.458454315668529 0.454026770613574 S1 S 0.465334300692575 0.326324292917106 0.505395687165841 C7 C 0.484699923101896 0.274221127017007 0.419389970253600 C8 C 0.355123779725915 0.229905971200899 0.387537629860155 C9 C 0.371022787716510 0.188212871277546 0.320667516139598 C10 C 0.517333895684522 0.189644544080334 0.284306825075670 C11 C 0.647912988140483 0.232535230189709 0.316268532572820 C12 C 0.630694628968529 0.274566617355123 0.383378477136137 O2 O 0.522019057679310 0.146483664375190 0.219320898888967 C13 C 0.663841237157048 0.153817821198450 0.176388870623364 O3 O 0.468968341048290 0.598252037424093 0.512011565216578 C14 C 0.599937170999301 0.649354783877548 0.527153735219452 O4 O 0.715291161888098 0.620950132589414 0.560084946485294 C15 C 0.583087622852131 0.742232233174033 0.496652473969674 O5 O 0.379464151882214 0.567813978722917 0.655631433386689 C16 C 0.437056401616045 0.536022396664460 0.719566487875650 O6 O 0.471613355816580 0.456811462321804 0.729438565695749 C17 C 0.448661140303487 0.609160708381011 0.775360775808881 O7 O 0.063666538956854 0.504956438447778 0.626841776129535 C18 C 0.008107172253840 0.579325809675654 0.663588762750699 O8 O 0.055537780929407 0.655645822959500 0.652584968078058 C19 C -0.115539469770843 0.552042387715586 0.717324548064372 O9 O -0.023936007334141 0.546422993458501 0.438780414021074 C20 C -0.155459920603819 0.558808742525334 0.397496959944411 O10 O -0.259202667552987 0.501382306766528 0.391861439521679 C21 C -0.153277708057769 0.647664420669685 0.358974007121971 H11 H 0.498134284980127 0.457952761523542 0.430694952235062 H21 H 0.586433772628433 0.490584521587445 0.560151265484027 H31 H 0.348842025490275 0.434236925356607 0.624982953620496 H41 H 0.169546658511229 0.589087992200899 0.550687166535672 H51 H 0.151638232411460 0.382698834550879 0.534150143326098 H61 H -0.108085527101555 0.455902144144792 0.516586627564781 H62 H -0.032644898137496 0.405880246478094 0.435920814235071 H81 H 0.241904005143859 0.227595916142776 0.415918925941832 H91 H 0.271038133423953 0.153550567537485 0.295921298388836 H111 H 0.762771950703276 0.232693646473503 0.289516805760148 H121 H 0.731512638110895 0.308305857708930 0.408158015071776 H131 H 0.640652595851689 0.114976927273805 0.127192805834571 H132 H 0.766188506580100 0.124758192067781 0.204802492017839 H133 H 0.685867389710912 0.224717362873423 0.162296653594342 H152 H 0.648276315155862 0.790100188289043 0.530470831751045 H151 H 0.459311942850881 0.762916995872846 0.490969585917807 H153 H 0.634135473476445 0.744171111605281 0.442021561680813 H172 H 0.564020938847988 0.604526745837886 0.802414518240733 H171 H 0.356560173505841 0.597390755391932 0.816449610779214 H173 H 0.430974331640632 0.675948062665760 0.751705193532184 H192 H -0.147892608251500 0.610190154947662 0.750373851990688 H191 H -0.073123413811579 0.497230336735859 0.752091493988397 H193 H -0.219682430240650 0.527089467127267 0.687946721919899 H212 H -0.273326011210608 0.665641479357516 0.342007851425262 H211 H -0.100846892380502 0.700786009625505 0.392277258637350 H213 H -0.079444936017271 0.638990949030123 0.310469262169247 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2649_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 11.374345457201718 _cell_length_b 10.787971506643412 _cell_length_c 13.318966703502657 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.962097049830347 0.371150231300263 1.025988427875996 O2 O 0.849195510646138 0.248661148382678 1.116506771138221 O3 O 0.820747722736111 -0.035547958891930 1.071284017640509 O4 O 0.936809433822601 -0.107481662366879 0.952579225021015 O5 O 1.074536001754664 0.073213694026870 0.732431745624281 O6 O 1.095231746281339 0.270848478011411 0.771413534130063 N1 N 0.819798881860472 0.260671117106840 0.949142473137620 N2 N 0.804852095203777 0.041539214137456 0.914875327827239 N3 N 0.935984547695652 0.167664568148137 0.822404538169124 N4 N 0.883224126530345 0.293792769754428 1.036468062124920 N5 N 0.859332500108191 -0.037197080155653 0.984714667578782 N6 N 1.040576178019038 0.170875148175887 0.772368525062838 C1 C 0.744336125571640 0.151247749327312 0.953809001778624 C2 C 0.877295038473903 0.282239170758452 0.853256315996642 C3 C 0.861870229916134 0.057131550636324 0.817849984633458 H1A H 0.668564678737765 0.167931468945051 0.905035916471102 H1B H 0.715437961081528 0.135291040644258 1.030675841076436 H2A H 0.808605112275303 0.305200820241963 0.798296091251751 H2B H 0.940816063365984 0.357399850809681 0.859293517437903 H3A H 0.791833816530146 0.070210461363155 0.761934264544734 H3B H 0.915041395177171 -0.023833106767831 0.799747390233058 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2650_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 4.655147837119462 _cell_length_b 11.068379289627890 _cell_length_c 25.306192110233216 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.769768970708782 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.161499266170548 0.960757520518081 0.375155864730879 N1 N 0.367337515654373 0.944193395897447 0.418902065741337 N2 N 0.412171148268072 0.797269832610246 0.357552348150025 N3 N 0.121293402428997 0.800473478607833 0.249573238644242 N4 N 0.088734734891149 0.678792008267918 0.243052768409710 N5 N 0.236815167170466 0.643374462714223 0.204453036958779 C1 C 0.508083164808390 0.845996635742037 0.406421096140900 C2 C 0.736642309906551 0.792046910641723 0.441938016676873 C3 C 0.823233743201754 0.846802926271516 0.490724169609519 H3 H 0.724014058419063 0.930691458620992 0.502242196570274 C4 C 1.035771152945090 0.793259929372696 0.524867892885057 H4 H 1.103637412265758 0.836944175794942 0.562410505823415 C5 C 1.163015875036028 0.684773672292357 0.510904730542126 H5 H 1.329502726069821 0.643292774878790 0.537742625748927 C6 C 1.077714630814640 0.630324254663035 0.462393102534930 H6 H 1.177493591032728 0.545987897953478 0.451526629871865 C7 C 0.865510396921399 0.683373019199615 0.427881960389084 H7 H 0.796841327451770 0.640689350314760 0.390197888878726 C8 C 0.202758958635857 0.869553938355272 0.341192987652977 C9 C -0.003349663458663 0.860892585574791 0.292709417551161 H9A H -0.192246604127876 0.808339503442118 0.302624053065873 H9B H -0.080662913922392 0.951492255797429 0.281004216528569 C10 C 0.299135083801292 0.845209129657195 0.213878599133351 C11 C 0.373219421506023 0.742408620848419 0.184866374946359 C12 C 0.558771772946655 0.752455368265756 0.144142348399397 H12 H 0.618611239771581 0.673755244626727 0.121827850384927 C13 C 0.663711508648664 0.866760461304225 0.134302415021867 H13 H 0.812397109389344 0.877705170769533 0.103615530002924 C14 C 0.585268797849732 0.969345288164278 0.163297819758012 H14 H 0.672188226342264 1.057590440143879 0.154225448449556 C15 C 0.400539340414111 0.961147871155681 0.203460930169802 H15 H 0.338106837499555 1.040047412966577 0.225421582328963 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2652_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 _cell_length_a 6.469463523138488 _cell_length_b 7.320889375799245 _cell_length_c 14.943674653614973 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.961062494009882 0.093102948873013 0.352861015703830 C2 C 0.749055767830273 0.125385268440012 0.331159600652623 C3 C 0.620766335938399 0.150635673230230 0.417534323242576 O4 O 0.659507003493982 0.324491083668701 0.458942700834530 C5 C 0.619403852834025 0.478896874156223 0.400495902068526 C6 C 0.641820555526541 0.651070176513583 0.455046333773790 C7 C 0.769637574461954 0.467315356335046 0.321472078859312 C8 C 0.722207422996554 0.292207453261675 0.269693539633877 O9 O 0.847525960428150 0.273573436478650 0.191664751027962 O10 O 0.978763261582190 0.462334420133251 0.352871110699417 O11 O 0.411525138547157 0.128925333537054 0.395723870828629 H21 H 0.693600644960527 0.001649862874395 0.297120137014479 H31 H 0.672567531662824 0.052348249758944 0.468481858750836 H51 H 0.459798982632181 0.466758259524906 0.375467526227206 H61 H 0.582257241610527 0.767343320662196 0.416700679610313 H62 H 0.552561584872836 0.639373955999071 0.516898584648332 H63 H 0.803493733056107 0.675696338650261 0.472725450055779 H71 H 0.746653619369358 0.585387898782334 0.276870780718668 H81 H 0.558056555694214 0.297619421091973 0.249839380517978 H7 H 0.908425010087082 0.394043047997011 0.175183242448105 H8 H 1.026434266779377 0.213655717360873 0.362027378781919 H10 H 1.048129496144803 0.579533048040967 0.336049703883344 H1 H 0.328424002385914 0.140819802730651 0.451492279138002 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2653_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.902529339044506 _cell_length_b 4.701118688411713 _cell_length_c 16.975804643839268 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.848313502599069 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.478013063994135 0.011180754726065 0.764135179187652 C2 C 0.637693800801633 0.258770228336049 0.781687819220278 C3 C 0.786384573914641 0.339338744915486 0.706708928875543 O4 O 0.947256586617130 0.585723461822301 0.724189618321826 C5 C 0.592350767769440 0.396124106070610 0.635554882633786 O6 O 0.406009832619465 0.626036640265987 0.651125040529334 C7 C 0.749037526424965 0.459096566613118 0.561570708841237 C8 C 0.834812682732119 0.201742344690453 0.851981254574248 O9 O 1.019864934872711 -0.027715328437276 0.836282284038740 C10 C 0.680673907097012 0.140472021161569 0.926874956743004 O11 O 0.860570451107910 0.104467693412227 0.994366738589911 H21 H 0.503968470418300 0.437150984362634 0.797572827580911 H31 H 0.919326223251509 0.160000042092832 0.691078376930502 H51 H 0.464739713426428 0.206446744404342 0.625920680606435 H71 H 0.607554556577072 0.494570074655768 0.511304151746712 H72 H 0.881275130769777 0.279110870423257 0.547230552500776 H73 H 0.877705969510039 0.648322945720208 0.569878875809073 H81 H 0.962347597475116 0.391154414463301 0.862274938412864 H101 H 0.562597568500687 -0.057089831950409 0.920276799551164 H102 H 0.535086157662043 0.314716589231860 0.936963192429545 H1 H 1.120227145160166 0.583471227496456 0.693577049982010 H3 H 0.934848882865223 -0.170315127848117 0.799630784667199 H4 H 0.490283427018067 0.767712151677026 0.688207880767680 H9 H 0.304263821662185 0.013076974101155 0.794548392475957 H10 H 0.959737047390942 0.288334707593100 1.003627186323007 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2654_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 _cell_length_a 5.812691802579489 _cell_length_b 7.772480740160967 _cell_length_c 20.898998449082438 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.734801893308511 0.658131014214390 0.687966209222359 C2 C 0.849665466446267 0.516391693167885 0.658497897732134 C3 C 0.889433818905831 0.367353768979110 0.705856193301333 O4 O 1.017579720310991 0.416149614538016 0.762001859109977 C5 C 0.659856178530789 0.296609585110557 0.728209352913666 O6 O 0.699187553069379 0.158370048691910 0.771915026992183 C7 C 0.511867800627180 0.239663539144749 0.671160186185715 O8 O 0.609720723278779 0.096919573671560 0.641249839297154 O9 O 0.481752733057674 0.385160148975385 0.629228084723440 C10 C 0.695849254371707 0.449789053837909 0.604135351929144 C11 C 0.631676401702439 0.592413200813971 0.557523017582106 N12 N 0.508808275207139 0.526884072585209 0.500442208184618 N13 N 0.312382160193371 0.470431107931729 0.507569105554515 N14 N 0.129079086052684 0.416380998953831 0.506243021273289 O15 O 0.732794078872955 0.587016432632064 0.383056053568942 H21 H 1.015947685795404 0.558699890939714 0.638902489706159 H31 H 0.983613046527176 0.265616532496385 0.679954458318899 H51 H 0.566760397555165 0.399099530702483 0.753597325528783 H71 H 0.336664956288461 0.210108556246195 0.687506331171229 H101 H 0.786291890758602 0.346346690898515 0.578593504684856 H111 H 0.788285369946153 0.652890941348866 0.539115156512990 H112 H 0.526656797935808 0.690189658577909 0.581743978806208 H152 H 0.637451153201577 0.551170001206385 0.419877737790774 H11 H 0.843076446682493 0.747008719538426 0.704975303209737 H41 H 1.137986877552716 0.505338570356837 0.750563146235719 H151 H 0.634929815597888 0.583791398476730 0.344636003942900 H81 H 0.478417272197695 0.023096023858765 0.626639107843367 H62 H 0.550286942279841 0.140223574465139 0.794660521501525 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2655_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 21.484841516408757 _cell_length_b 5.603340322262046 _cell_length_c 10.873755021193146 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 102.683560287651730 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.570538900089523 0.046753450591006 1.438979299338689 O2 O 0.485017729458474 -0.119513529006258 1.229172388800034 O3 O 0.204984565594092 0.382677898207553 0.766676815481950 O4 O 0.254271721825918 0.748439252087736 0.674710986495771 C1 C 0.553014372435271 0.434741646146960 1.387129992078600 H1A H 0.533723131715336 0.596867540681189 1.338295577945090 C2 C 0.597622486875500 0.420483583375906 1.504188285243235 H2A H 0.619473569571061 0.567749448052870 1.562372004097114 C3 C 0.606639104460393 0.182711941379375 1.531656696133196 H3A H 0.636385107800070 0.087275097795487 1.609667837407624 C4 C 0.537459712282025 0.203044728021030 1.349278658663243 C5 C 0.493504421239340 0.101300706553434 1.240882545708576 C6 C 0.459290067328044 0.273382762476823 1.148415456058161 H6A H 0.474218612007166 0.459539380878719 1.157297907612496 C7 C 0.408488088573522 0.203332319116942 1.058765384284108 H7A H 0.393645474835016 0.017260786601172 1.061391024463095 C8 C 0.370685295315739 0.352012550617507 0.960881053051204 C9 C 0.306566427033236 0.287935641529323 0.909645417263041 H9A H 0.287312643063528 0.128495762379449 0.944663514051349 C10 C 0.267873551335388 0.427209039150618 0.817801449676705 C11 C 0.294301837798158 0.629638504054762 0.769486347977493 C12 C 0.357729541066087 0.692313926937437 0.819093801531632 H12A H 0.378532998738590 0.845872791937385 0.782138360835766 C13 C 0.395189955960367 0.557381407761276 0.915023901166459 H13A H 0.444401724458464 0.610664509295820 0.952023699994583 C14 C 0.175545341838153 0.191246144888869 0.821289367068335 H14A H 0.124363338798975 0.205376835414376 0.780950946433309 H14B H 0.184015473855182 0.211390908849330 0.924047088028468 H14C H 0.193635229281923 0.017047485141054 0.798540870546869 C15 C 0.282079392737925 0.925502822657801 0.607628249904588 H15A H 0.243806309666720 0.981587780710062 0.529397742081173 H15B H 0.321367122134988 0.848288153281098 0.571312054914049 H15C H 0.299704517345977 1.079288722433891 0.667897496548424 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2656_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z+1/2 5 -x,-y,-z 6 x,-y,z-1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _cell_length_a 24.161883173578953 _cell_length_b 11.173131449567302 _cell_length_c 33.396018803698297 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.895390263145913 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.413207738532383 0.429350900228162 0.441163215339286 H1O H 0.387335668960416 0.411491120737116 0.415566573468643 O2 O 0.349382726842906 0.331027019015266 0.387261378721208 O3 O 0.119469811979821 0.012432188842359 0.203298111909948 H3O H 0.118408134838122 -0.071354631402103 0.195043198628378 O4 O 0.227719194221581 0.627779005453840 0.437758043252312 H4O H 0.212476498534507 0.540760833585558 0.436112671966815 O5 O 0.266717932523862 0.993790601188837 0.446266978978980 O6 O 0.581053245206189 0.836143959739447 0.346708785201332 H6O H 0.605524033903556 0.766792754845618 0.350062424257979 O7 O 0.222944361152310 0.371071143054955 0.357947524927816 H7O H 0.249878606385560 0.302811954308549 0.357649503195870 O8 O 0.194862346730711 0.412535624783955 0.430493141710524 H8O H 0.204499697957733 0.390246651078679 0.402672995809068 N1 N 0.314590270835747 0.143811388366203 0.396522676473373 H1N H 0.307563458101061 0.073206578806487 0.416038985545361 N2 N 0.277994623639616 0.155450344643734 0.362511162726631 N3 N 0.296561229807178 0.805322406366960 0.431947894373180 H3N H 0.287322902365992 0.715316563937093 0.433104620231741 N4 N 0.344635096078712 0.844504710103841 0.418352258697005 C1 C 0.418035343208961 0.322686005331349 0.460305289126438 C2 C 0.454075236466067 0.312817801266083 0.495838169578570 H2 H 0.476651550621404 0.391956566141716 0.507430970328552 C3 C 0.461394293001009 0.203026901539683 0.515137482442253 H3 H 0.489753796124484 0.196083798500127 0.542543022370716 C4 C 0.433147201409233 0.101226595704968 0.499469266872743 H4 H 0.440710382336228 0.015216875049324 0.514248966553349 C5 C 0.396177029325674 0.110351970052537 0.464983991716056 H5 H 0.374622928710980 0.030364195636410 0.452961396651589 C6 C 0.387343069973483 0.220843983873677 0.445025485795829 C7 C 0.349287989249906 0.235738582466903 0.407992628116389 C8 C 0.254302418292606 0.056954250540570 0.349080524628917 H8 H 0.265431096044239 -0.028073086761301 0.364270153087215 C9 C 0.215261436255029 0.050490498934124 0.313239732264329 C10 C 0.196869145271574 0.150670734113960 0.290110281260709 H10 H 0.208745852766991 0.239174297898067 0.301304378233973 C11 C 0.163834618686259 0.139871497682260 0.253686904249223 C12 C 0.148692388934968 0.022342950353679 0.240505421920540 C13 C 0.161661040922512 -0.080070840513366 0.264670252097420 C14 C 0.195929930731928 -0.062886038679465 0.300393210100916 H14 H 0.208379030100784 -0.139346229665286 0.319358218785981 C15 C 0.144476273711295 0.250907830359923 0.228981831106724 C16 C 0.164923713782974 0.367329321772060 0.250107647595559 H16A H 0.210505675848034 0.374248163633529 0.253447214715546 H16B H 0.150052299682658 0.377351471701083 0.279907658696214 H16C H 0.149029052113224 0.443238471537582 0.231491034841975 C17 C 0.168025069568002 0.248647796535732 0.187744624405900 H17A H 0.213618973671640 0.243230186257090 0.191838330466284 H17B H 0.156513393881659 0.331362837370273 0.171232077826209 H17C H 0.152083387578628 0.173118602771635 0.169244030848730 C18 C 0.080267471727522 0.255839798401374 0.223305159881065 H18A H 0.063449241276035 0.265435289427220 0.252468437087332 H18B H 0.062109638765782 0.176113244426805 0.208210500618462 H18C H 0.066751122907159 0.333482051064003 0.204720268885009 C19 C 0.137338555001204 -0.204017710041467 0.253104907365978 C20 C 0.159227635010890 -0.252561800210631 0.214405112739809 H20A H 0.204714817019349 -0.258103107307346 0.218258319574125 H20B H 0.148059695370018 -0.201744397670730 0.186512603615465 H20C H 0.143166049481797 -0.343338164229632 0.208292036187243 C21 C 0.153829251776447 -0.296852400538763 0.286170062732668 H21A H 0.198847005629896 -0.313152497195702 0.289678450899934 H21B H 0.133398356815340 -0.382266008844068 0.278069065302013 H21C H 0.140928336819445 -0.269689475669843 0.315391329337824 C22 C 0.073084571756015 -0.197543808495039 0.248217118459897 H22A H 0.055836089986832 -0.285274141575438 0.239062109390263 H22B H 0.056193936303900 -0.131906311330430 0.225814694603934 H22C H 0.057669456368402 -0.173066586292729 0.276887649453480 C23 C 0.193800589415701 0.704972578828300 0.454775707212746 C24 C 0.144041753473421 0.664131435348167 0.468238390761449 H24 H 0.134037060515424 0.569502270132059 0.464770692037157 C25 C 0.108734428730641 0.742611266278257 0.485375801532958 H25 H 0.070037881410156 0.709346145953607 0.495310250998955 C26 C 0.122787063450467 0.863605384057222 0.490270890497027 H26 H 0.096021400815882 0.924831417237494 0.504691576600671 C27 C 0.172068227535012 0.904425929658667 0.477199026901885 H27 H 0.184207642456824 0.997925912039757 0.480591780239819 C28 C 0.208288043675128 0.827767487881164 0.458989732822686 C29 C 0.259047023486637 0.882683060086048 0.445401926121303 C30 C 0.380109445375794 0.760619733538249 0.412646871087591 H30 H 0.371167127430409 0.666974310215676 0.419899049486772 C31 C 0.432563361493395 0.782823017334094 0.396677074970068 C32 C 0.448033359624601 0.896565413261129 0.383867541064885 H32 H 0.419423585985201 0.970273722581087 0.386798423514090 C33 C 0.497810275837732 0.915753676587874 0.367423743123998 C34 C 0.533249336335326 0.815167976834299 0.364252535679999 C35 C 0.519809298406698 0.699384296988927 0.377620344568997 C36 C 0.468892672534058 0.686341397714428 0.393378691350804 H36 H 0.456641517367231 0.599150707841696 0.403978245081930 C37 C 0.513044060305909 1.040441971759311 0.352486814324363 C38 C 0.468461768293495 1.133786380045754 0.359900954171417 H38A H 0.480737564613879 1.220891439131762 0.348442281636361 H38B H 0.463968312454102 1.144659475329714 0.392063276807091 H38C H 0.427561623209150 1.111283990521277 0.344322456281581 C39 C 0.568189837955578 1.084102016414175 0.375229128577121 H39A H 0.577954965711283 1.174247385128385 0.364828306679544 H39B H 0.603064329709987 1.024869950737388 0.370850710758827 H39C H 0.564238170136977 1.090135308031473 0.407572563278779 C40 C 0.517526772353216 1.036885173898984 0.306732471840566 H40A H 0.528004844207998 1.126380591726529 0.296349179570984 H40B H 0.477719970591970 1.010408078072631 0.290291898879887 H40C H 0.549474742452983 0.974349756860375 0.298817441392617 C41 C 0.558215618355882 0.590618055332505 0.374004111325495 C42 C 0.617059235410555 0.612602911472398 0.395898212685018 H42A H 0.614237082336436 0.642414836762819 0.426917980180978 H42B H 0.642731938484576 0.678718248576953 0.381829574402975 H42C H 0.641007357564387 0.529046230836715 0.396962562552753 C43 C 0.561254530889572 0.560654699374893 0.329124469273192 H43A H 0.519803239269029 0.536669176849495 0.314788122025823 H43B H 0.589277729413693 0.484520086274736 0.326343012856417 H43C H 0.576547491682123 0.634699470755132 0.311751941793454 C44 C 0.535721381222614 0.478389152650272 0.393594805088742 H44A H 0.494884319479181 0.451309893916475 0.378996211321986 H44B H 0.531946387305239 0.491047490753040 0.425762758958226 H44C H 0.564619165872600 0.403786856565707 0.390846784108429 C45 C 0.247783760389588 0.479402290163137 0.345035804246216 H45A H 0.219121854879278 0.552737388752757 0.349794244124728 H45B H 0.253730678201756 0.475145663242335 0.312872743303736 H45C H 0.288064210024271 0.496350350934237 0.362386941688148 C46 C 0.224705040230356 0.335222551946190 0.459629976472989 H46A H 0.213771266642362 0.361743152978443 0.489383581986915 H46B H 0.269994261936190 0.344389605881934 0.459107207637092 H46C H 0.213023499054311 0.241355958583621 0.453829389839317 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2657_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.302499966440298 _cell_length_b 3.836444796752687 _cell_length_c 12.919410984053052 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.251571097825556 0.533867327426213 0.210280718929247 O1 O 0.031457090486430 0.263867444410917 0.941387670100093 O2 O 0.000630325598253 0.094830592692482 0.739560401945778 C1 C 0.060014790022241 0.372985732710108 1.029924682421992 H1A H 0.036199676465374 0.307014502156575 1.101540453461476 C2 C 0.114821279500385 0.544440202023685 1.007552255177893 H2A H 0.146914943941478 0.659194242469726 1.062910192450492 C3 C 0.120656784610775 0.539688826912694 0.898164538431099 H3A H 0.158295015814245 0.652323653894369 0.852818907981098 C4 C 0.068915995193974 0.365022893087539 0.859830855527957 C5 C 0.049575940481477 0.265234862932417 0.755452864473511 C6 C 0.093079780198546 0.368228110074201 0.672770563831365 H6A H 0.133232730318899 0.527917264150241 0.694224484437718 C7 C 0.084710325362951 0.263930523466741 0.573805121294380 H7A H 0.043043262757132 0.109228087423281 0.556686209876054 C8 C 0.125924147709097 0.334176827486921 0.486858292706520 C9 C 0.185147475601707 0.492365405150533 0.498848818911299 H9A H 0.201548137749187 0.569876402555527 0.575166132172263 C10 C 0.223886789458886 0.551179716315504 0.414520219335711 H10A H 0.269479594411347 0.674414566596908 0.424285757712084 C11 C 0.203142563245409 0.452597764176179 0.316252446434434 C12 C 0.144986741519774 0.294780626138478 0.301463547091564 H12A H 0.129671884885641 0.216174871531398 0.224701214327967 C13 C 0.106707428634608 0.235841940633726 0.386851873832231 H13A H 0.061453963730706 0.110368483937467 0.374541777135768 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lh2662_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 8.923568899141801 _cell_length_b 11.594376160682367 _cell_length_c 26.330622361302961 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.139731119779639 0.425016070774222 0.061479908723377 O1 O 0.298710637722214 0.388355784040052 0.160489511089158 C1 C 0.426695326026117 0.676673687939419 0.168378755963623 H1A H 0.345438575725867 0.716250694258763 0.142969168588485 C2 C 0.507084227899525 0.746920675989363 0.201676119395675 H2A H 0.488154401449495 0.839703715536499 0.200860785016655 C3 C 0.608889907806145 0.698642228314590 0.235844973951859 H3A H 0.671231549863842 0.753923688789855 0.261811826011121 C4 C 0.629772730479676 0.578968393177530 0.236880311644670 H4A H 0.709992868038291 0.540731398621710 0.263083773990805 C5 C 0.547442618253049 0.508327472843662 0.204580776732499 H5A H 0.560524500389015 0.415028521295096 0.205882924175501 C6 C 0.445609354906558 0.556541378216768 0.169844702270297 C7 C 0.348000958631793 0.476768844544175 0.139925536216583 C8 C 0.309849135421084 0.506083482918610 0.086762972765235 C9 C 0.397070240874396 0.576829036282183 0.058258428886829 H9A H 0.492786323400201 0.609835467430353 0.079661597476303 C10 C 0.393050305795793 0.620298674176207 0.006750474391676 C11 C 0.285785773955274 0.594995605174307 -0.031004455069377 H11A H 0.197644083421811 0.532589777183436 -0.023551133170699 C12 C 0.290638494859482 0.650825190095297 -0.077819201027734 H12A H 0.205272309240224 0.631195569542382 -0.106186284469357 C13 C 0.401448669291247 0.732837224258311 -0.089211201457876 C14 C 0.511890615637462 0.753983066471828 -0.052480610210127 H14A H 0.601646076436234 0.814717146649066 -0.060736983337242 C15 C 0.507857724671293 0.699148667456142 -0.005860172801949 H15A H 0.594862453704970 0.717370181603097 0.022039049199414 C16 C 0.404897848569027 0.796160190495152 -0.138815092879004 H16A H 0.306857286779512 0.776933401366756 -0.162277746974921 H16B H 0.506047911066285 0.773426782658849 -0.160410212660178 H16C H 0.408963577282259 0.889879094023193 -0.132653188519837 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lx2057_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 _cell_length_a 6.370831448205672 _cell_length_b 9.090391304957302 _cell_length_c 18.172609886882327 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.260745292768048 0.620589173288436 0.340071126777663 O2 O 0.486628708951425 0.774427215097005 0.563333081328589 H2W H 0.586099277436293 0.823471941532436 0.598104164591069 O3 O 0.579328410075735 0.687053384175480 0.018309747091747 O4 O 0.349900603465611 0.555119253564038 0.079889725630401 O5 O 1.104399740267854 0.953921968643971 0.275196282808092 O6 O 1.157870835862074 0.905420833154968 0.158361851096276 N1 N 0.556975797486567 0.654643773264802 0.409451442732118 H1N H 0.714021140184013 0.682982919907539 0.411176905738920 N2 N 0.499478287760454 0.642117127168243 0.076470489845745 N3 N 1.052681601530561 0.897801743002929 0.215642063284709 C1 C 0.565042228454783 0.707045693770283 0.278377641620519 C2 C 0.753507980253409 0.785407992635603 0.279452093339067 H2A H 0.824883914155936 0.822056710097844 0.330528252965489 C3 C 0.854403082868135 0.815663899009553 0.213291409344931 C4 C 0.777185848134081 0.771267952743136 0.145270762337910 H4 H 0.860081404618557 0.795949968610871 0.094414065772776 C5 C 0.588706938069863 0.694543307392790 0.146331724237205 C6 C 0.481097602949547 0.662942391036920 0.211018515381391 H6 H 0.333908022536081 0.602871987767752 0.209435739080564 C7 C 0.449715966084105 0.659562892965006 0.346247314176089 C8 C 0.477575297903749 0.576853478113604 0.473993648230669 H8A H 0.516345432046124 0.459252503076559 0.468957687769522 H8B H 0.306444739777899 0.584671137227114 0.476056852906324 C9 C 0.571619134534414 0.632438074310328 0.545195434907763 H9A H 0.534574379966865 0.551976713744293 0.588534474029412 H9B H 0.743485753837390 0.639568692899187 0.540346368888382 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lx2059_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.595380919477238 _cell_length_b 14.418515440127250 _cell_length_c 8.991823655581024 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 109.595073384143518 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590629629495215 0.390302361680387 0.823312485023847 C2 C 0.560979132935673 0.482551857645350 0.733222212500082 H2A H 0.510144141970994 0.528803333115715 0.786693153278389 H2B H 0.502470790014917 0.469815946322691 0.610906495727637 C3 C 0.681552332203701 0.528736393429125 0.737132404248222 H3 H 0.659664498016350 0.594507203516362 0.672450288202210 C4 C 0.761240717912753 0.547517713931327 0.909094738991576 H4A H 0.846391944715432 0.582521592766927 0.912656722495490 H4B H 0.713040151302744 0.594875137817735 0.964305558396862 C5 C 0.790131728607581 0.455295455490191 1.000123566391568 H5 H 0.846751484116741 0.467669949312271 1.123827922059718 C6 C 0.669447207199130 0.408540560064397 0.996624845958741 H6A H 0.619943567024534 0.453888505814607 1.053400747369033 H6B H 0.688277753585845 0.342838762448940 1.062382510113133 C7 C 0.749897083866788 0.463805774759268 0.659426470017362 H7A H 0.834553472237796 0.497725360062571 0.658292847300717 H7B H 0.694042747898884 0.450718306329992 0.535571366680392 C8 C 0.779373950309960 0.371811522313575 0.751217527507654 H8 H 0.827932949616594 0.325169822900795 0.695390888356328 C9 C 0.859274654283187 0.390844204925076 0.922884067479132 H9A H 0.946203236602239 0.423104462709182 0.926605550865500 H9B H 0.882801363807983 0.325270528580399 0.988642790275633 C10 C 0.659049781795537 0.324611558476178 0.747684984209576 H10A H 0.604008023785703 0.308846525808517 0.625045816086193 H10B H 0.677962203196272 0.258832699857422 0.813515803412549 S1 S 0.444623158540651 0.340573544426905 0.828853265757157 O1 O 0.474824346451842 0.245947044339698 0.905866167333065 N1 N 0.371655904193210 0.329088922868715 0.634504650126372 H1 H 0.414357524078513 0.294394135564446 0.566457173678689 C11 C 0.243210420893450 0.335489159788610 0.570461057985333 C12 C 0.182131410790746 0.292736153978517 0.425101207331680 H12 H 0.234173647721598 0.253624168313249 0.365840468050597 C13 C 0.055803787725197 0.301095044805417 0.355415148532883 H13 H 0.011444733785638 0.267472665621503 0.242107428817567 C14 C -0.012719020938140 0.350735834791989 0.429910921731143 H14 H -0.111595387970219 0.357193302149184 0.375744756473911 C15 C 0.047870369780533 0.392657495209470 0.575144335560585 H15 H -0.003513993971846 0.432600700793090 0.634445874579438 C16 C 0.174441608266891 0.386183304531635 0.644485281679101 H16 H 0.220205763431045 0.421054735717010 0.755935741933888 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lx2060_corrected_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.772878203043858 _cell_length_b 5.667285032088047 _cell_length_c 20.555762858077330 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 101.693913136909060 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O O 0.297905909386840 0.223935660306725 0.239685641551492 N1 N 0.326339595795520 0.445197101918994 0.151272962113028 N2 N 0.291510113884333 0.521016311974569 0.089394796139434 N3 N 0.384397893230501 0.861970701103034 0.122401550601689 N4 N 0.417654481038174 0.788263220091596 0.180408723745339 N5 N 0.185109630150801 0.215157282022530 0.138938980703193 H5X H 0.172344584251224 0.301517583105944 0.094523893947466 C1 C 0.423750104625143 0.524219211739992 0.185687435381927 H1 H 0.433087423374837 0.476285711034755 0.238017816514749 C2 C 0.337036277893908 0.710414399498860 0.072360724654562 C3 C 0.321604167852132 0.788674850199657 0.003334362135908 C4 C 0.273207224933072 0.641376094332718 -0.048176430647475 H4 H 0.245609448299249 0.470654497667807 -0.035874984545732 C5 C 0.262328887566913 0.711278548496949 -0.114116392144885 H5 H 0.225844674710361 0.594176299007211 -0.153552037083455 C6 C 0.299947086405489 0.928069165602337 -0.129903394389981 H6 H 0.291920670192130 0.985293364981699 -0.181274418378151 C7 C 0.349093212942392 1.073829467310644 -0.078983071775880 H7 H 0.378999600965317 1.241956296811924 -0.091219294327000 C8 C 0.359722756785455 1.006253405550942 -0.012768373473477 H8 H 0.397510900390777 1.120203442519985 0.027002582077896 C9 C 0.268896605518052 0.284823799601241 0.181490867013087 C10 C 0.115453325441877 0.047400668635360 0.150559683759408 C11 C 0.139477892261089 -0.125914303562843 0.199863928548746 H11 H 0.213927298476745 -0.130077200354671 0.230002317997952 C12 C 0.068010924752467 -0.288467096528643 0.209760158419739 H12 H 0.086455906806187 -0.421974144956501 0.248391466047266 C13 C -0.027125664068545 -0.280138657104685 0.170346336603856 H13 H -0.083041329713419 -0.405615975168871 0.178754829783149 C14 C -0.049810578717005 -0.110520172165603 0.120341201205062 H14 H -0.124170369262700 -0.103135172207548 0.089576963862423 C15 C 0.020107957225102 0.055617045290229 0.109314971671756 C16 C 0.508121685673566 0.425910682786620 0.156428912971535 H16A H 0.509084236563641 0.233396804405744 0.160679400534468 H16B H 0.577952631550413 0.496307738323438 0.184972783243959 H16C H 0.501505696080997 0.471885380915320 0.103876703671026 C17 C -0.005051227716931 0.238473466992434 0.055581671191527 H17A H 0.004630804018099 0.418145670859387 0.076045725695913 H17B H -0.082247726622087 0.220768483121055 0.029342384805230 H17C H 0.041514579974600 0.222738169714189 0.018103311442662 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lx2060_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 15.709119588440904 _cell_length_b 5.153505902834233 _cell_length_c 18.628668790846120 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 87.136568654080207 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O O 0.829774307767584 0.023361739492012 0.712005698318109 N1 N 0.857404044553382 0.323853443593993 0.619438240636736 N2 N 0.819343955140527 0.444709012026454 0.563372982472461 N3 N 0.931202301046977 0.756156208569466 0.561522349107415 N4 N 0.972694861834822 0.609501956400540 0.609103678240190 N5 N 0.733232358495293 0.085320475857203 0.622902581095220 H5N H 0.727570734331517 0.204835960042609 0.579567684648756 C1 C 0.938584615322645 0.395844312800537 0.636940786776621 C2 C 0.858997747404836 0.653258156472809 0.536631507131687 C3 C 0.819842804652023 0.788367554326665 0.476709484214458 C4 C 0.740959237812494 0.708142097300553 0.452177488836710 H4 H 0.708475899710775 0.543094984508278 0.477389390905733 C5 C 0.704886473603695 0.838766142177024 0.395751875198554 H5 H 0.644169752305677 0.773328284694818 0.376412320787289 C6 C 0.746773184303497 1.051761024736646 0.363651560722871 H6 H 0.718955845028575 1.156386017712466 0.319737989259869 C7 C 0.825268342951357 1.131417475061460 0.387662839060994 H7 H 0.858743122855151 1.294975162006500 0.362497812839416 C8 C 0.861979645859221 1.000329955308726 0.443758946026033 H8 H 0.923875872080591 1.059174991190309 0.461738050470171 C9 C 0.806717311178346 0.126466447688860 0.656748819213751 C10 C 0.664487739393853 -0.073935098248606 0.644178391628955 C11 C 0.670232892931794 -0.265950749062102 0.697033967801228 H11 H 0.729804164014247 -0.291195893275086 0.723335413863384 C12 C 0.599399416003784 -0.418886655366192 0.715451359223787 H12 H 0.603859461066011 -0.569482222351020 0.755967113525508 C13 C 0.522822262392098 -0.382174541676592 0.682192806540013 H13 H 0.467841734120830 -0.502544099462054 0.697318176270675 C14 C 0.517793982643210 -0.191119615078797 0.629494673775461 H14 H 0.458121074854926 -0.160937915443282 0.603273525295664 C15 C 0.587545318313396 -0.034819439371157 0.609258871040352 C16 C 0.990187182898310 0.238236429894454 0.685247622893829 H16A H 0.962635143029645 0.239011167940378 0.740422016533557 H16B H 1.054465196007925 0.319916504034416 0.684257878833338 H16C H 0.992433732310528 0.035592164468321 0.667417851857189 C17 C 0.581662029401745 0.170116371144725 0.552361485131469 H17A H 0.516067121588965 0.190907584762403 0.535984193284434 H17B H 0.621978191273237 0.121908035829226 0.504115341630873 H17C H 0.601770533749717 0.360984117143206 0.571634092113361 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_lx2061_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.966919152158340 _cell_length_b 8.269351394934398 _cell_length_c 13.468578043435036 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.856538188025013 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.754701749154518 0.517927462170408 0.720361632154102 Br2 Br 0.676500350248903 0.515327360187810 0.303782876467669 O O 0.486554582719653 0.745495198346259 0.358379685588680 H1O H 0.420117605589239 0.813457869843686 0.385679786007074 N N 0.355933536963226 0.890265411127847 0.472527708667257 C1 C 0.007573729336712 0.801539606190342 0.346507315237721 H1 H -0.029425793299647 0.802326462446194 0.271585921733738 C2 C -0.041156116962460 0.710037802058122 0.420530141901292 H2 H -0.115741248733492 0.638960211043029 0.402932079023200 C3 C 0.005553634952273 0.710938008664806 0.516872431979502 H3 H -0.032812247131581 0.640573375097973 0.575035805752307 C4 C 0.101667766205400 0.801387796246915 0.538531328690589 H4 H 0.138260562530822 0.800945274722991 0.613787192994395 C5 C 0.151178330531276 0.893594404595717 0.464634319532485 C6 C 0.102675744028854 0.893631319240404 0.368792804000585 H6 H 0.139164093295951 0.967356823446344 0.311110475314536 C7 C 0.256590309690277 0.989072062621112 0.488024410582412 H7A H 0.260283784878871 1.093948000533645 0.438200267965287 H7B H 0.256424812302996 1.034404407798597 0.564892327538376 C8 C 0.416990077169540 0.844798469144693 0.548286525205251 H8 H 0.397413569298448 0.881149574386057 0.624380151769150 C9 C 0.514278543691786 0.742905763785210 0.535995709471881 C10 C 0.544709287093992 0.695143668867545 0.438930871271168 C11 C 0.637426964694092 0.591956917400617 0.430967432865633 C12 C 0.699069773827210 0.539685513476144 0.513966440292351 H12 H 0.769368165184933 0.457903255400472 0.505831859153590 C13 C 0.667869516753747 0.590478892901508 0.607959010950063 C14 C 0.576207242642611 0.689799598106025 0.620162580948748 H14 H 0.550820981518267 0.726085850706478 0.693773121945830 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_nc2103_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 13.379862121694369 _cell_length_b 5.344805631224863 _cell_length_c 14.364071695655001 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 103.582239058852693 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.924583692681940 1.174305331282935 -0.122113995069868 C1 C 0.783892432788722 1.124651704727004 -0.115185911310107 C2 C 0.710163485571149 1.289987779743070 -0.164238123875891 H2 H 0.730258931703842 1.446058533610594 -0.204556463669139 C3 C 0.609249998269343 1.246276767342985 -0.156669764301104 H3 H 0.547957786156409 1.372422613839694 -0.191287323811233 C4 C 0.587732986382116 1.047899441038848 -0.102569569315950 H4 H 0.510141394365548 1.007062545115502 -0.096063712545788 C5 C 0.669779014864724 0.895405091152871 -0.055234844713394 C6 C 0.716704805240383 0.539401405238803 0.058021957130233 C7 C 0.823431494661705 0.522718986978817 0.070249838377288 H7 H 0.859393386331290 0.653100610258702 0.030339149866315 C8 C 0.879073765873641 0.341540974165252 0.129824328945893 H8 H 0.961728685883907 0.328873715714474 0.137581670185886 C9 C 0.828273925876477 0.174809866089426 0.177792834934042 H9 H 0.869496012164492 0.030787450682483 0.225131561027393 C10 C 0.723027775619461 0.194943632639265 0.165298924361837 H10 H 0.676683368460455 0.075435280138670 0.199635654197398 H2A H 0.573955678391159 0.662782734079622 0.000724336454248 N1 N 0.766842870395738 0.934112837909496 -0.062711982320059 N2 N 0.649787333307964 0.702724934040406 0.002403799722815 N3 N 0.667896869503694 0.373206182638904 0.107320764650687 O1 O 0.568262775557176 0.394298045805154 0.098522549673084 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_nc2106_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 8.383077812040984 _cell_length_b 18.346903541669693 _cell_length_c 11.115975892379701 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 104.896443996944626 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 1.292254178158530 0.464731129293670 0.018248110499753 C1 C 1.213210362398860 0.388736544433151 0.078778823161481 C2 C 1.076396945794160 0.397226802414538 0.128584132202245 H2 H 1.019815984986572 0.450560228013809 0.129607223262008 C3 C 1.016678363282851 0.335969383523613 0.175299999156204 C4 C 1.090786756780022 0.267469122079035 0.171943521618243 C5 C 1.227837311981284 0.259414912916110 0.123739321652396 H5 H 1.285885211068049 0.206705131546799 0.120564214229384 C6 C 1.288354095138778 0.321230940298824 0.076438063202588 H6 H 1.393727779365102 0.316266830844171 0.036885969282666 N N 1.007599304132058 0.214585494105592 0.220806678798609 C7 C 1.048510775453402 0.137853871486905 0.222446090313891 H7A H 1.025450062992719 0.114480087031380 0.128383125070393 H7B H 0.974781345806942 0.108191975152590 0.274523510761335 H7C H 1.179245836454057 0.129868800118376 0.270061246970600 C8 C 0.881340190110463 0.327645220675057 0.242475779214552 C9 C 0.954752757043624 0.347795077740671 0.379915667290450 H9A H 0.994161703341427 0.404861462141192 0.386181618342393 H9B H 0.862436435415463 0.341274195176523 0.433410791632895 H9C H 1.062315164881621 0.314040022417845 0.422391676500393 C10 C 0.727532575134292 0.373625193519214 0.189512010384546 H10A H 0.676288790260426 0.364039043796625 0.090006773630743 H10B H 0.758969823963702 0.431580264600386 0.203662463071042 H10C H 0.631354813852569 0.362059528014020 0.237572886606105 C11 C 0.849645463013954 0.242656629931735 0.230683610663404 O O 0.725271559776101 0.233044726192454 0.109063502584670 C12 C 0.795250748925554 0.206554606460441 0.333825868554132 H12 H 0.862490956680540 0.220610104146739 0.428147211272847 C13 C 0.677837926363119 0.154770978144538 0.313061709414917 H13 H 0.648225164970251 0.126697927335795 0.390969226822772 C14 C 0.586865724843721 0.135429621930075 0.188293825399790 C15 C 0.614044033191070 0.177515631575517 0.089373061219413 C16 C 0.519980922145439 0.165890000488187 -0.032468466406885 H16 H 0.539633966130606 0.200557944175673 -0.106812307608129 C17 C 0.401502582797744 0.110981477004102 -0.057412605095761 H17 H 0.328118270325958 0.101675744289150 -0.152122453643782 C18 C 0.377504508447794 0.067935240550120 0.040181839796926 Cl2 Cl 0.229742676192681 -0.000920389993718 0.009241874831922 C19 C 0.468381652267825 0.079710549580737 0.162082067204486 H19 H 0.447834305648449 0.046331105773227 0.237738711533458 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_nc2108_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.728277938551628 _cell_length_b 11.596406909951057 _cell_length_c 17.010440021721571 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.786785983285597 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.736756760165427 0.011510533181906 -0.112494134489997 O1 O 0.921702565306384 0.204289466595002 0.214613736636627 O2 O 0.792639802633057 0.351285168623666 0.174094156119408 O3 O 0.760383632401189 0.066074714494572 0.266160157422835 O4 O 0.971601958185644 0.287271120224774 0.338284549983470 O5 O 0.885759900253119 0.380668979080316 0.332611952311168 O6 O 0.783268987520978 0.260622404528175 0.435601538742459 N1 N 0.716329791652670 0.073513952253793 0.426826111208347 C1 C 0.808537437921575 0.231343897332423 0.182854968982902 C2 C 0.730045709809030 0.184699610687255 0.245665730529972 C3 C 0.805499912383860 0.157923437360386 0.316431826097293 C4 C 0.929122642802614 0.187560821223329 0.298116388863805 C5 C 0.766828730288755 0.167788176620046 0.398785578082680 C6 C 0.670638505355454 0.059075920864758 0.501064370699805 C7 C 0.639078194784268 -0.053169551804424 0.521150729738795 C8 C 0.590850986685679 -0.073745109750593 0.592281778090736 C9 C 0.572413598485636 0.017210288447557 0.643709995900053 C10 C 0.603467461303860 0.128744409445446 0.623278346555077 C11 C 0.653354104949895 0.150783320764750 0.552679338520999 C12 C 0.608257554734214 0.220121511458206 0.245375138379135 C13 C 0.575618776647939 0.309676474864783 0.294381080399338 C14 C 0.461888670019063 0.345115288717538 0.292361133648592 C15 C 0.380533734562515 0.293645351660887 0.240072487262686 C16 C 0.412715670905144 0.204445413579316 0.191120559906299 C17 C 0.525824188477662 0.166614058993075 0.194235321483298 C18 C 0.789316612724469 0.173311814741579 0.103441067178976 C19 C 0.700158720586693 0.208788673228526 0.050088371921985 C20 C 0.680782354509667 0.153811841032677 -0.022518038353209 C21 C 0.752735434676902 0.063955125505112 -0.040351438126700 C22 C 0.840901960635986 0.025186574662139 0.011319110260236 C23 C 0.858391842809318 0.080749865732969 0.083755474347621 C24 C 1.016605702739270 0.091055108971830 0.318080905519799 C25 C 1.134255176134708 0.119486946660879 0.289261398715003 C26 C 1.024830143307121 0.056591864936013 0.405067857751267 H1 H 0.710785432467263 0.002833211450573 0.390453427240899 H2 H 0.811367474110999 0.386445311272746 0.226356810401816 H5 H 0.839735845377790 0.354019640292802 0.377954114840628 H7 H 0.651014341851597 -0.123492392265514 0.480166274502667 H8 H 0.566658039322076 -0.161163144040953 0.607353216860475 H9 H 0.533633766074862 0.001540527348416 0.699061042116126 H10 H 0.586383503084299 0.199984728915193 0.662337825594677 H11 H 0.677955882867769 0.237524614376322 0.537142803624893 H13 H 0.639091924606086 0.351797134840867 0.334093604679680 H14 H 0.436239386047161 0.413576733406890 0.331301530387912 H15 H 0.292207823433318 0.322901565234616 0.237657009430245 H16 H 0.349507866174434 0.163011748435272 0.150886335030016 H17 H 0.549881142748964 0.094445031441316 0.157865311551515 H19 H 0.645592416634850 0.280204974966187 0.065268621158748 H20 H 0.611613342635370 0.179368916876281 -0.064718697439724 H22 H 0.894099014082155 -0.046811371681394 -0.004774577959463 H23 H 0.927206339758427 0.053496241730101 0.125482319062535 H24 H 0.981253988561681 0.017313197616901 0.284018882174163 H25A H 1.191693549616123 0.045750614957018 0.299729097264489 H25B H 1.173264282008030 0.193408041830335 0.320902628254739 H25C H 1.129419119105769 0.138534750236192 0.226062527904699 H26A H 1.085122313331339 -0.015368357824060 0.413521756278396 H26B H 0.942698406080750 0.027699181957917 0.425195448837400 H26C H 1.056111748506929 0.127561252690178 0.443169427839820 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_nc2109_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.422516737693231 _cell_length_b 3.907714314284270 _cell_length_c 25.617801639959346 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 100.071509007381565 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415458291786225 0.443310427571418 0.335329665978372 C2 C 0.525749613778551 0.638060587349615 0.375110239621678 C3 C 0.458982935929732 0.720707692232658 0.421361507183239 C4 C 0.285880033337279 0.614588021106925 0.428689159709884 C5 C 0.174366119453360 0.427395832102930 0.389523682360897 C6 C 0.236809720158744 0.343754659150600 0.342427213741939 C7 C 0.706291557128630 0.759328377776552 0.367197097109254 C8 C 0.121654919657294 0.152327856461889 0.301058408420950 Cl1 Cl 0.208566408062763 0.724036570917645 0.486482325574675 H3 H 0.546252557898456 0.871614292418974 0.451415717128746 H5 H 0.040012386530323 0.338165534136628 0.395200659403207 H7 H 0.754376914163127 0.656660562069445 0.331752608891483 H8 H -0.014893907184324 0.074538257543786 0.308195986117247 O1 O 0.479577552456602 0.354334470750940 0.291658126431749 H1 H 0.377896270999726 0.221904032782697 0.268508161518993 O2 O 0.800214509452167 0.965220030220091 0.396667442933832 O3 O 0.172013106979426 0.071847775019828 0.258591026873005 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_nc2110_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 11.943749073827899 _cell_length_b 9.028428244273448 _cell_length_c 25.997872401329381 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N N 0.257263737472925 0.465727463911871 0.386800001068699 H H 0.275273349786892 0.575994462188958 0.393371347216759 Cl1 Cl 0.026518614108249 0.172899931505975 0.578727277045621 O1 O 0.123731084925193 0.387120709084814 0.509702478225689 O2 O 0.184689237845280 0.251941728286036 0.419906687263989 C1 C 0.168764882119148 0.212017711892736 0.573828836611794 C2 C 0.244659805373985 0.137888102298985 0.605114305281098 H2 H 0.213526082004716 0.055977282562452 0.632317978132885 C3 C 0.359790694054015 0.165246567833583 0.601256653077322 C4 C 0.441207377119837 0.082288327284253 0.634690873230257 H4A H 0.519734258164849 0.143641512622151 0.638795119111610 H4B H 0.460929452340878 -0.026933095317653 0.618303052901106 H4C H 0.406855203833251 0.062058786770403 0.673140691680029 C5 C 0.395836581796196 0.267882123500975 0.564484961889374 H5 H 0.485039140033407 0.289709565986384 0.559988448890713 C6 C 0.319903252545834 0.342150695811877 0.532946332409541 H6 H 0.351388249061676 0.421429487787294 0.504989089501654 C7 C 0.204854588320389 0.316554947463625 0.537417155311092 C8 C 0.158318024645930 0.479049235242427 0.468215731349367 H8A H 0.219037763695964 0.563600405755926 0.480348117462794 H8B H 0.082112492856792 0.537229253095136 0.456073685808713 C9 C 0.203102031204866 0.387857867615729 0.422980633205024 C10 C 0.293800499400358 0.395803063547495 0.338811903594424 H10A H 0.225215670539056 0.326324368876367 0.324384157348086 H10B H 0.364725666436277 0.321250934407664 0.346616660766918 C11 C 0.326242835427468 0.509603047402127 0.299109723885292 C12 C 0.249870968732410 0.550985042653671 0.260853377346506 H12 H 0.167086989119459 0.500426143461907 0.260491186902756 C13 C 0.279324630735703 0.654163955238683 0.223317836352363 H13 H 0.220316065426152 0.684160178834894 0.193109165849440 C14 C 0.385650423613392 0.718183662196243 0.223868925457614 H14 H 0.409520609834026 0.796876564381443 0.194103597310321 C15 C 0.461681349517627 0.679852309296305 0.262335369244669 H15 H 0.544085714071109 0.731219756587900 0.263006626635610 C16 C 0.432290204773283 0.575853817570420 0.299738463942707 H16 H 0.491629246157473 0.546284389996345 0.329934485894956 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_nc2111_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 14.945890942023709 _cell_length_b 8.488442329361284 _cell_length_c 22.872418883284130 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.744429273285080 0.017776752396617 0.640304023527442 H1A H 0.701153002555677 0.095567441559491 0.620889419738997 Cl1 Cl 0.748758660360498 0.142307588457502 0.414162185468795 Cl2 Cl 0.559296174636847 -0.239021186352774 0.556553424819341 O1 O 0.694884463656931 0.006110911232141 0.527460101004588 O2 O 0.844144816553974 -0.184627423727630 0.628031115453111 C1 C 0.659794796417777 0.014991104399817 0.424585940887892 C2 C 0.605994546297976 -0.028516291633605 0.377519952325248 H2A H 0.618969825143838 0.020575486102159 0.334450658821140 C3 C 0.535962269016327 -0.133836973229282 0.386543857968054 H3A H 0.492478953283770 -0.167023645391589 0.350537945782437 C4 C 0.520807447358599 -0.198468315292883 0.441619827038629 H4A H 0.466306098835319 -0.281322983326085 0.448018086135332 C5 C 0.575432603857160 -0.154862052906941 0.488157285455452 C6 C 0.644624185981232 -0.044936850426156 0.480878394575627 C7 C 0.768253089229073 -0.095665663215023 0.543250069754332 H7A H 0.828905485729104 -0.059137333455768 0.519433129383064 H7B H 0.754063091890237 -0.218504980901344 0.531544383039195 C8 C 0.787838320250590 -0.089661289371329 0.608102835637990 C9 C 0.760115104846477 0.035734124294670 0.702667268390482 H9A H 0.794093816925035 0.148361250670359 0.711086050295912 H9B H 0.806978527923456 -0.058393218833535 0.715081204163709 C10 C 0.676063114080347 0.026584820853146 0.739243660318949 C11 C 0.671441818878474 0.112801336142804 0.791303331133099 H11A H 0.726897480813171 0.189471243417146 0.803618600304666 C12 C 0.597155676122704 0.100153183391513 0.827923736571982 H12A H 0.595405833793651 0.166289138836809 0.868694738435957 C13 C 0.525957124759181 0.002208507815730 0.812617769268360 H13A H 0.468232535661825 -0.010672463728078 0.841242018463933 C14 C 0.529604941933874 -0.082938363000269 0.760450304389091 H14A H 0.474703370950828 -0.161012907958494 0.748421897151845 C15 C 0.604116870317816 -0.070738120750077 0.723937174062988 H15A H 0.605950757091978 -0.136198415731441 0.682953478212787 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ng2417_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.444220358993339 _cell_length_b 16.562050660065900 _cell_length_c 13.226829634037349 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.519330647388529 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.637274847520378 0.259675857774947 0.843926824643118 S2 S 0.848884989414085 0.384527437829811 0.233138728628735 F11 F 0.715597481053017 0.102177466976935 0.863841601816020 F12 F 0.973053060206398 0.173771110575644 0.810704121754553 F13 F 0.701358864333489 0.144714670147309 0.705917525760195 F21 F 0.791313528443308 0.494990733008823 0.377079949867078 F22 F 0.757070824476586 0.541514814688228 0.221061143883224 F23 F 0.511448464489714 0.465775077558640 0.277813848768682 O11 O 0.717408160416083 0.266444532089500 0.950237208757817 O12 O 0.718466674906238 0.321342143250837 0.776380936271395 O13 O 0.413602799758151 0.245019817875681 0.826460964739511 O21 O 1.072116367283522 0.400608462036169 0.249097537134636 O22 O 0.774058673102908 0.320106277858333 0.298779289812030 O23 O 0.764704849102303 0.380304840054243 0.127263157550336 O1A O -0.257254068904108 0.119303810842619 0.200329304117931 O2A O -0.263939345718910 0.123747007822334 0.407037063656680 O1B O 1.754271654029123 0.519487257447042 0.874538801386121 O2B O 1.746646893291622 0.525187702463134 0.667080339944020 N1A N 0.399209290494587 0.248366529454779 0.225377633460839 H1AB H 0.521508485627873 0.273298610123860 0.272071037339038 N2A N 0.410880259813462 0.246418992955388 0.429915776688408 N1B N 1.092118401423135 0.394778805253813 0.851271685648337 H1BB H 0.970765508931468 0.368985361075025 0.804799805928589 N2B N 1.081750643052820 0.394149669433400 0.647028526426625 C1 C 0.763176446963020 0.164669315814186 0.803381180902103 C2 C 0.720431431315201 0.476989137339840 0.279898362418893 C1A C 0.413796284021409 0.249268291616491 0.124408547055570 H1AA H 0.553564728299458 0.276508073475728 0.098189965151583 C2A C 0.255055140373004 0.217431936963295 0.059437925898774 H2AA H 0.270791422593633 0.218350932935597 -0.021878217304654 C3A C 0.081502325468923 0.185059002630458 0.100738715501304 H3AA H -0.047908421305321 0.160190192242313 0.052913926468608 C4A C 0.071430763609349 0.184132358073397 0.205965810079033 C5A C -0.109204743024351 0.148545475171297 0.251704376627371 C6A C -0.110101238751606 0.149424606642296 0.368645322781479 C7A C 0.074763996496881 0.181374163992731 0.427861527419965 C8A C 0.091024060320012 0.178250750369102 0.533840771265895 H8AA H -0.035414951287621 0.151890599802051 0.572635470999901 C9A C 0.268962962930833 0.208575176726829 0.586557844503872 H9AA H 0.288608323073269 0.207651264801758 0.669004169209774 C10A C 0.423921684392191 0.242399920839843 0.531209102427503 H10B H 0.564047433570350 0.267797810606800 0.570605579094060 C11A C 0.240895780926585 0.215430051956207 0.379662645862231 C12A C 0.235349649014004 0.216503277122407 0.268834100498273 C1B C 1.075964800230808 0.395886789984709 0.952099217664306 H1BA H 0.935877798258561 0.369127199583193 0.978650959814576 C2B C 1.233592377567335 0.429175147384156 1.016513202574420 H2BA H 1.216676621080338 0.429801788124518 1.097721388705405 C3B C 1.408231331715116 0.460430823681826 0.974887463711410 H3BA H 1.537483708174101 0.485763173936515 1.022488275419269 C4B C 1.419940808502343 0.459159485693717 0.869807082005186 C5B C 1.602419943393339 0.493032586257440 0.823552460021984 C6B C 1.599720109369744 0.494377366148496 0.706414795966337 C7B C 1.418715890296195 0.458596873119457 0.647961211650732 C8B C 1.403380424122799 0.459452339828275 0.541867922934456 H8BA H 1.529336716592881 0.485661183407527 0.502698923324788 C9B C 1.226264766756748 0.428053803064188 0.489706855121209 H9BA H 1.207143821393821 0.427542070268828 0.407241195930347 C10B C 1.069894227455381 0.396037143073475 0.545679415127353 H10A H 0.929388671528199 0.370504945901585 0.506794473561726 C11B C 1.252333571435086 0.425311338287529 0.696758212272628 C12B C 1.256353968062437 0.425984686637084 0.807495381455895 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ng2463_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.398099902197780 _cell_length_b 9.846489277949942 _cell_length_c 13.883228722903691 _cell_angle_alpha 97.604444947439205 _cell_angle_beta 94.570204821640360 _cell_angle_gamma 106.386066123352919 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605688660452566 0.378977697735289 0.556716111330801 H1 H 0.730534504373764 0.391213148471253 0.536939869677738 C2 C 0.547398841487161 0.459806637529748 0.624916290763018 H2 H 0.610867197129582 0.555143184270301 0.677216629828027 C3 C 0.332316395551586 0.278639696046221 0.549583136154832 H4 H 0.206769423133720 0.206799896401695 0.528516946767842 C4 C 0.476149389878736 0.155119496402441 0.430585735927120 H6 H 0.550739819648204 0.209273612147590 0.377783978954377 H5 H 0.347686326642334 0.105204258692437 0.394807933471640 C5 C 0.551878756975210 0.044040019636645 0.465899733662649 H8 H 0.562251038652857 -0.025663803317751 0.399326121630961 H7 H 0.680276863596538 0.097467961730145 0.501758212387476 C6 C 1.011444655234976 0.334372376287786 0.115495346552748 H9 H 0.929141612665782 0.283423801347826 0.164908508027979 C7 C 1.136093868694842 0.461557886946864 0.130488766841557 H10 H 1.183783941729339 0.542908465651448 0.194671709870129 C8 C 1.116853020514633 0.361643459873654 -0.024710918896291 H12 H 1.138453871020511 0.342863459502233 -0.100649612152462 C9 C 0.881881233074461 0.137324391974333 -0.029677294632270 H13 H 0.890943751329559 0.130803936574604 -0.108490314827361 H14 H 0.756217519459900 0.142815221542653 -0.017619718284225 C10 C 0.915188242915449 0.009311724532219 0.009687753508257 H15 H 0.903863658209624 0.019026797197018 0.088617176444610 H16 H 0.812664832492266 -0.085430763851144 -0.025649847225628 I1 I 0.567566252604658 0.374298323733245 0.141364702024970 I2 I 0.549169858104567 0.073865854074007 0.159540990154196 I3 I 0.534238987530250 -0.218480131775773 0.177106287495786 I4 I 0.954650552520928 0.345818395025340 0.387159720759763 I5 I 0.985269640866978 0.055138169516742 0.340673730337630 I6 I 1.037671537113574 -0.232556296164606 0.306386671789642 N1 N 1.001412238917683 0.274303267731130 0.018410797126834 N2 N 1.198221866588113 0.476079252726811 0.042336387892217 H11 H 1.296258325955788 0.558649534862094 0.029466559935365 N3 N 0.469692497960132 0.267228401162555 0.510402512742872 N4 N 0.377623556728906 0.395403171182004 0.618591111013176 H3 H 0.298341703328174 0.425506418003455 0.663434791107748 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ng2470_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 9.488967633272383 _cell_length_b 8.736365020112553 _cell_length_c 14.401617241894469 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 108.614065177585161 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.287768720237243 0.492229749654199 0.395354612029660 O1 O 0.792521302596126 0.019106771363894 0.651446867305098 O2 O 0.753774542807688 -0.163542609354338 0.745397943779583 O3 O 0.239184324583410 -0.347904146476297 0.658277148602008 O4 O 0.060757024971630 -0.204984924390239 0.564044222007716 O5 O 0.324588700593645 0.328914484360871 0.450298935082910 O6 O 0.300394372984385 0.612621446409238 0.466864870987459 O7 O 0.381416740484782 0.497422478033498 0.333200084970317 N1 N 0.710401859900137 -0.059609364086168 0.684103106661606 N2 N 0.193572344194492 -0.228966543861454 0.611520210291348 C1 C 0.351618832714779 0.152154660266920 0.580185271361849 C2 C 0.503686153432156 0.118833884695214 0.613174591294114 H2A H 0.585494951901945 0.205311460092894 0.612162911877428 C3 C 0.550200644256275 -0.027501769470233 0.647791691262178 C4 C 0.452021110102808 -0.144310349014299 0.649748254157301 H4A H 0.490624126751515 -0.258349154813080 0.675814647186204 C5 C 0.301713524647899 -0.108839404257767 0.612900127769974 C6 C 0.249670981477173 0.036251248490411 0.578452365938576 H6A H 0.130756630374108 0.058018573231358 0.550746235483256 C7 C 0.298770339873958 0.310460537243011 0.545493717410275 H7A H 0.179925097925090 0.323510513766626 0.535048480523987 H7B H 0.362687019101764 0.398493926393342 0.595356634831592 C8 C 0.100037050952508 0.473278799792979 0.321248806269727 H8A H 0.067479591863732 0.581508694306030 0.282033406525738 H8B H 0.030596265245779 0.450987517547762 0.367525780391446 H8C H 0.093188729818580 0.378801296643962 0.270246149096753 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ng2472_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.052851510222760 _cell_length_b 8.418848667779876 _cell_length_c 11.588512980461296 _cell_angle_alpha 108.309487803367617 _cell_angle_beta 103.654728510530859 _cell_angle_gamma 93.349154968453121 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.288812314393071 0.174587082259553 -0.071560698155843 O1 O 0.230131348676272 0.743429955349859 0.243612747447245 O2 O 0.587761231691493 0.707523461391741 0.342648258597987 C1 C 0.154489520432287 0.569992759341033 0.187445021836090 C2 C 0.262374110919033 0.469456655174922 0.103197273318144 H2 H 0.416019711971611 0.522016429539874 0.087303988616943 C3 C 0.162941211649184 0.301961239373424 0.038030665787008 C4 C -0.037090580408373 0.234699821197280 0.056060237679004 H4 H -0.114853914665181 0.104786139953674 0.002256363849876 C5 C -0.137546212783279 0.338043519762847 0.142946941382456 H5 H -0.292940126440668 0.286564393031720 0.158208109793336 C6 C -0.043344463368630 0.506786765061696 0.209273536653822 H6 H -0.125196473678351 0.589626796809828 0.274056662575532 C7 C 0.455144976169308 0.800357372307674 0.312205858842833 C8 C 0.512225027327677 0.984708349837167 0.342737341615213 C9 C 0.346689301447205 1.087010927766884 0.315391594316126 H9 H 0.168069462796874 1.031209113804831 0.270042800415038 C10 C 0.412539648797761 1.259889553920910 0.347115088612254 H10 H 0.284840719257635 1.339772673969119 0.326007481648918 C11 C 0.641931156885091 1.331402099289964 0.405429201165144 H11 H 0.689475229701886 1.466651187058317 0.428652708311452 C12 C 0.807513007380776 1.229504763399461 0.431652178283782 H12 H 0.987178790621497 1.283693792924868 0.475997817333980 C13 C 0.742629337266165 1.056793384277699 0.400225330576334 H13 H 0.868211551253336 0.974089882941665 0.417776552849897 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ng2473_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.547017451963701 _cell_length_b 9.439753019631940 _cell_length_c 15.240794064909265 _cell_angle_alpha 101.059279264126744 _cell_angle_beta 90.290811668656090 _cell_angle_gamma 93.359155034237048 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl4 Cl 1.242957981948750 0.133205610575098 0.289385697910302 C12 C 0.953192389220424 0.153664266463375 0.243669511090600 Cl1 Cl 0.699405720263966 0.205525837413253 0.446366911825699 Cl2 Cl 0.939203023627025 0.327471708222944 0.215659671501951 Cl3 Cl 0.874667596646906 0.014822395476190 0.150523367147645 N1 N 0.381938267753071 0.371579287663352 0.716605165992175 N2 N 0.202168933891296 0.257037424066193 0.538658799838613 C2 C 0.658428779453979 0.252833670029375 0.896859628719521 H2 H 0.819738361148367 0.224883516084009 0.858441742874389 C6 C 0.295907879450118 0.382615944327913 0.919437191720335 H6 H 0.173588696603786 0.456827783927820 0.898923603519845 C11 C 0.371568635031232 0.215819558071942 0.681558717021308 H11A H 0.336365281070808 0.158231788597251 0.736622194089749 H11B H 0.545839363582026 0.180487211917157 0.651744442051160 C1 C 0.503467572795763 0.348414123721589 0.869836872311675 C8 C 0.430026169425422 0.450612287120837 0.644425021731888 H8A H 0.605530667119883 0.423925624674802 0.612329146491533 H8B H 0.439254759735040 0.567204537503091 0.671228604188845 C9 C 0.229064655430011 0.416288392266427 0.574280849146411 H9A H 0.056160752208854 0.449485319732366 0.603487227068705 H9B H 0.266301586907679 0.471104078916495 0.518270517379037 C5 C 0.246115690691956 0.323381732636126 0.994821946787670 H5 H 0.084102692581816 0.350708684229329 1.032756334005370 C10 C 0.170893711492079 0.172641092195953 0.611968810920328 H10A H 0.172939747190177 0.057429742529828 0.581947668662317 H10B H -0.006269185494822 0.195650152282574 0.641175460449358 C4 C 0.403393527839984 0.228895946858677 1.021821257402411 H4 H 0.365094482546304 0.182867243909827 1.080947613475468 C7 C 0.561053444482429 0.414810058480564 0.789427264857708 H7A H 0.564814373121714 0.533324136526397 0.808388249791667 H7B H 0.745193017628679 0.386976684120352 0.766353274249371 C3 C 0.609744593048378 0.193483735160407 0.972445727642840 H3 H 0.732498228415244 0.119325165631876 0.992580596738179 H1N H 0.357469335516635 0.226353601508980 0.501981345803324 H2N H 0.048072986760465 0.234382865544166 0.496367251927397 H12 H 0.823571076557272 0.148426381422840 0.297197628455494 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_om2245_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 8.739509757188291 _cell_length_b 6.564596362475491 _cell_length_c 21.810916811807950 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 105.731574418617342 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.366335097071319 -0.159401817137876 -0.012576003382055 H1X H 0.401245299687737 -0.030808158325932 0.012781772298491 O2 O 1.008891110120321 0.158655214204885 -0.096209712704115 N1 N 0.482360887041659 -0.173586991862199 -0.046525420703162 C1 C 0.439573027333041 -0.702827107701597 -0.165151860002202 H1A H 0.485029657324059 -0.830671989783906 -0.132437788595986 H1B H 0.406870011656676 -0.765890974819787 -0.213618008554522 C2 C 0.293211067883196 -0.608935047578240 -0.150159047420211 H2A H 0.207645877736517 -0.727882565798957 -0.147158940895850 H2B H 0.233631270605730 -0.508873346202280 -0.189864127167152 C3 C 0.334308439112957 -0.487002051192693 -0.088004571435060 H3A H 0.228771142282662 -0.407140288566553 -0.082393349577921 H3B H 0.371525929842030 -0.591021017933947 -0.047010850997165 C4 C 0.465202372089593 -0.332818892679901 -0.083286646550767 C4' C 0.576785933028599 -0.369002256699243 -0.120362793669808 C5' C 0.713373365120275 -0.257631060129303 -0.127174615415047 C5 C 0.789370164089399 -0.075970699692772 -0.101298051526284 H5 H 0.744446215853222 0.014750596169430 -0.068489721396995 C6 C 0.925565599499323 -0.015624961664196 -0.118110425298304 C7 C 0.987041505848099 -0.132461530921014 -0.160356292817904 H7 H 1.095592183471039 -0.080415231849269 -0.170711259185442 C8 C 0.912871412337330 -0.311202612848445 -0.186764199128347 H8 H 0.961069004712891 -0.401174297015207 -0.219107859018588 C8' C 0.777016435468511 -0.372487930932933 -0.169770695144656 C9 C 0.709262381868314 -0.697771975195302 -0.232128855517829 H9A H 0.654834162750744 -0.841610948057521 -0.224077483733908 H9B H 0.837011713280351 -0.724204677378381 -0.223807379628771 H9C H 0.657659085211588 -0.650444262600191 -0.281778194530295 N9 N 0.684202556642692 -0.545804884452987 -0.187661606349814 C9' C 0.564124715558966 -0.543433470174478 -0.158132226783111 C10 C 0.959446010765818 0.277223469538194 -0.049846914512121 H10A H 0.837880855436847 0.335437134906677 -0.068722446221076 H10B H 1.042931487935052 0.404443201445476 -0.038650366810503 H10C H 0.966498232500149 0.188593114585707 -0.006450386365187 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_om2246_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 7.889168314208929 _cell_length_b 25.703533489950612 _cell_length_c 9.273819989783723 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 111.230439678449784 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.151315855652814 0.192971269894664 0.800475552701614 C2 C 0.099452817261700 0.174901705344827 0.640683505739399 C3 C 0.278157006734690 0.145072947118511 0.651496854208841 C4 C 0.317403129033314 0.113083398843255 0.802668690889679 H4A H 0.213955331267748 0.082427832666741 0.775463430501060 C5 C 0.275719751417535 0.153872616142275 0.907247927092216 H5A H 0.401766929791078 0.174321620798982 0.974884696530035 C6 C 0.178684194339317 0.137428408797737 1.015663738613919 H6A H 0.271645988210547 0.124190760072395 1.128676506134708 H6B H 0.080682708042183 0.106057279330506 0.964490275155626 C7 C 0.077372554830154 0.187421592626048 1.026213638216667 H7A H -0.031736943583163 0.181448213254328 1.070960020658576 H7B H 0.172716126435936 0.215789839810952 1.102088176023932 C8 C 0.005227223474869 0.206715136194116 0.858676194596639 H8A H -0.122440362432116 0.186553075933947 0.792224756687455 H8B H -0.021425257341357 0.248769231633360 0.848984703743043 C9 C 0.438369553037582 0.178975479585888 0.655473175298160 H9A H 0.550158799963882 0.153715603267723 0.655010048750323 H9B H 0.486824853236585 0.201848724238637 0.762286552349136 H9C H 0.401114118683539 0.205337460620761 0.556644241174442 C10 C 0.499740684866520 0.085807089547672 0.875198701938230 C11 C 0.516754653425498 0.033825121026743 0.836184260965835 H11A H 0.402791131498098 0.014820836067548 0.748056350934354 C12 C 0.675173840127463 0.005827282351690 0.912361003219559 H12A H 0.684540775905310 -0.034620774728243 0.881488873199647 C13 C 0.818012235115188 0.028645385682730 1.032484759894368 H13A H 0.939131019930968 0.006283826128653 1.096552125986277 C14 C 0.804122458340508 0.080429068832050 1.071004933598382 H14A H 0.914450674484201 0.098506248765749 1.165232195301605 C15 C 0.647877210595049 0.109025601688300 0.991024073561598 H15A H 0.642300826483277 0.149576279546571 1.022417591828692 N2 N 0.228834023538435 0.111514847127417 0.505069931178541 O1 O 0.235214968961903 0.063684011566390 0.515502453084914 O2 O 0.185211983391922 0.135959885739879 0.381514819460821 N1' N -0.117284388026658 0.215707793187741 0.421939773165781 H1' H -0.192285301671049 0.244841079344577 0.348243080137882 C2' C 0.050939579180991 0.223273130158249 0.531444615248260 O2' O 0.145232295678396 0.262764599736109 0.548888034237706 C3A C -0.073031670971923 0.141948346607846 0.572375148235570 C4' C -0.126387677962302 0.094445739323107 0.614134814336272 H4D H -0.040990934003391 0.073278032685514 0.716018812851709 C5' C -0.295167844980052 0.073221360268334 0.524397455185624 H5D H -0.336215924622683 0.036020124789708 0.557080794705532 C6' C -0.409883783613680 0.099711045597608 0.394638981713883 H6D H -0.540958208717446 0.082822457526486 0.326622661406626 C7' C -0.360732383903510 0.147954030971945 0.352213634332518 H7D H -0.449524063348411 0.168870372315468 0.251179540020227 C7A C -0.192626644196934 0.168247531035811 0.442480964814031 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_om2247_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.153639798886362 _cell_length_b 12.381694617079742 _cell_length_c 13.181704047382413 _cell_angle_alpha 75.751063798992206 _cell_angle_beta 89.890478547994420 _cell_angle_gamma 77.686837775459466 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.683195725743395 0.614780525544171 0.637325435486148 H1A H -0.756860785326341 0.607404081744521 0.586539405018868 H1B H -0.724215270058621 0.656614832817551 0.697725154532353 H1C H -0.627527336646454 0.529451971092067 0.674701408971009 C2 C -0.519877427868611 0.714530809013695 0.617852709661846 C3 C -0.482135761090916 0.675198329482570 0.723551868594271 H3 H -0.522989763078391 0.610888038193389 0.774342046515376 C4 C -0.392017224532140 0.717855971347893 0.765591695995776 H4A H -0.364075723726099 0.686044256474675 0.848378895749169 C5 C -0.339686900609793 0.800216467657602 0.702092462402387 H5 H -0.271097585858634 0.835021753079763 0.734508685899335 C6 C -0.373935763099169 0.839213811791440 0.594212947570635 C7 C -0.463736343323480 0.795311308937906 0.550830252108424 C8 C -0.318490974611211 0.923848785183668 0.526299893049412 H8 H -0.251365221291479 0.958864701539135 0.562237254708565 C9 C -0.287285292163181 1.037150205697456 0.357678235206965 H9A H -0.236240908164468 1.078938476899298 0.402407982206513 H9B H -0.359080069771865 1.103593821111390 0.307569831827754 C10 C -0.780321964490324 1.384858019137907 -0.132178444598444 H10A H -0.750577708774472 1.459215331551427 -0.179662034016142 H10B H -0.852874289296267 1.413554429992319 -0.082289058719339 H10C H -0.817685582395747 1.341042070431169 -0.183823637215763 C11 C -0.688616563360121 1.211098583567711 -0.008804299197210 C12 C -0.799531261885344 1.175972570852330 0.002224455787135 H12 H -0.883186224260974 1.231169271038638 -0.039245130514157 C13 C -0.805024385460458 1.068087221405777 0.065910872197801 H13 H -0.892183001645478 1.041366601215743 0.071294804616220 C14 C -0.700250022709408 0.996521675069026 0.120139264663573 H14 H -0.702697392833993 0.912677798496836 0.169634175589124 C15 C -0.587715671933188 1.031454976450228 0.112203116387599 C16 C -0.580712363700949 1.139119594434152 0.046737424795765 C17 C -0.479051473519603 0.958301383926352 0.171630405876963 H17 H -0.488523474158434 0.875490211094241 0.221858440086670 C18 C -0.267984148219983 0.914825258064204 0.227147895337219 H18A H -0.204991664139192 0.880692492422044 0.172598264443297 H18B H -0.292519041423340 0.841713033190283 0.283394375807658 C19 C 0.162624844183831 1.422679741449812 0.503760929930892 H19A H 0.168405782959684 1.392740269993721 0.589321042004698 H19B H 0.117464860109432 1.513883432442124 0.480824258912311 H19C H 0.255371832728740 1.410084509305507 0.473797206204759 C20 C 0.075345022331490 1.372015599087635 0.361312733782928 C21 C 0.111489858183386 1.458655521340482 0.286944241759937 H21 H 0.155869864932972 1.518681839447628 0.311829374833490 C22 C 0.094114094887246 1.468554808580358 0.179264393021385 H22 H 0.123492226450235 1.536933390504270 0.123015442321443 C23 C 0.040228443918916 1.391741370599126 0.145941213471491 H23 H 0.026346744798830 1.397259316969620 0.062855594877737 C24 C 0.001529328839977 1.303954401013137 0.219466597434912 C25 C 0.018688374147121 1.293484992035471 0.328161471808558 C26 C -0.055456741203138 1.224587915161259 0.183667595823028 H26 H -0.067584510231821 1.237402630813717 0.098373666115763 C27 C -0.152322038663634 1.069716614737558 0.203732745666976 H27A H -0.086674561458024 1.025030379873787 0.156954585387179 H27B H -0.229093293246984 1.122620607103773 0.149297011001756 C28 C 0.335520785518570 0.611048578921487 -0.027550398237191 H28A H 0.289966376162445 0.610161666297817 -0.100692129827096 H28B H 0.370124862160620 0.522584198632054 0.018647365579515 H28C H 0.411292513984487 0.655537453457340 -0.044928051142354 C29 C 0.276380599499639 0.683093265056022 0.121738031805680 C30 C 0.396365450283210 0.652296212118025 0.164848765879374 H30 H 0.471421058513092 0.620564324083852 0.119844318166351 C31 C 0.422394327493732 0.668197960200781 0.263518532378774 H31 H 0.517089444773606 0.646306337442899 0.294935050451748 C32 C 0.329120843106256 0.714571943036308 0.319758188635351 H32 H 0.349583867345116 0.728998883134713 0.395380176568372 C33 C 0.207188901725873 0.747508123966717 0.277031654945760 C34 C 0.179885316652983 0.732358214113150 0.177108368821878 C35 C 0.110909529629905 0.803064061057480 0.332544946722044 H35 H 0.137605907993701 0.816859125370209 0.407990506586414 C36 C -0.092859638941595 0.893395921789066 0.355193865994223 H36A H -0.049477866553202 0.937020089225791 0.403579448606465 H36B H -0.129519507492701 0.827572958777440 0.410364541558824 C37 C -0.199427917179603 0.979168498599149 0.285999098100682 N1 N -0.375197561234285 0.989238084309906 0.166408143722357 N2 N -0.093163250754446 1.143239534187387 0.248437370148435 N3 N -0.001727701053532 0.836718451848180 0.295348688143382 N4 N -0.346414252315704 0.956408326192772 0.426725683598257 O1 O -0.673875311307584 1.313442334493712 -0.071444446056600 O2 O -0.474601094797148 1.174350964533409 0.037047173124037 H2 H -0.410814752636748 1.107261782496460 0.085333929631115 O3 O -0.611822792846908 0.682985413360487 0.570894141018394 O4 O -0.498788650174436 0.830546255105320 0.448430788557901 H4 H -0.445046015189981 0.889802712637687 0.417148994759239 O5 O 0.242322578780029 0.670923845740067 0.025902720611930 O6 O 0.064281152713511 0.765579619094456 0.133864270186907 H6 H 0.012448900645557 0.799970485779398 0.188660246428242 O7 O -0.016719806937853 1.209630386460753 0.399701243460377 H7 H -0.054284686745298 1.164466515098624 0.355894382322026 O8 O 0.091270023199252 1.354716682918108 0.467600465913058 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_om2251_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 17.899466365151493 _cell_length_b 7.681063284540098 _cell_length_c 13.640161307744377 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 96.164867764738020 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1m C 0.162403248722554 0.437395531350374 0.187229369721969 H1m H 0.145069701526320 0.446985012434864 0.262013574572606 C2m C 0.113649263991297 0.302370741586854 0.127691374186165 H2m H 0.129225349783508 0.172197315789445 0.157341280089269 O2m O 0.038260198167792 0.343347042432380 0.142414822257713 H2m1 H 0.000061529302134 0.273388881516085 0.099953534550534 C3m C 0.127711295137289 0.311240093475408 0.019025838686409 H3m H 0.186489747262420 0.271417772955874 0.014536596693534 O3m O 0.078792403389517 0.198249209612895 -0.041812993622368 H3m1 H 0.081253844749564 0.075350086585745 -0.014443812482905 C4m C 0.118558720457883 0.496881432660835 -0.020745030506993 H4m H 0.059646410478779 0.538051433353810 -0.021903160896825 O4m O 0.141001292629720 0.500934555216881 -0.118443960310760 H4m1 H 0.098808740646856 0.548719817994029 -0.164574547862519 C5m C 0.168512394890212 0.620175825406091 0.046730528907015 H5m H 0.227775153361447 0.583284474244618 0.043424053846873 O5m O 0.150697534546640 0.606181071690552 0.146983911124909 C6m C 0.161143362315089 0.811473699432946 0.020297656141376 H6m1 H 0.202403402222800 0.884379935912614 0.070302294863552 H6m2 H 0.174999651547265 0.829506144418823 -0.055418442045591 O6m O 0.086781953548739 0.878398967872015 0.024847591459318 H6m H 0.073604887850409 0.870461667338273 0.094344900857980 C1g C 0.412202217272946 0.564000937171835 0.335932381480406 H1g H 0.393160246318455 0.650692008606236 0.392648390886817 O1g O 0.477575411460088 0.629650607228720 0.300569553412440 C2g C 0.350364840842265 0.550295425674370 0.248821366928470 H2g H 0.374957288225597 0.489441901320772 0.186588437984252 O2g O 0.319689686784522 0.716972791851225 0.221454027263413 H2g1 H 0.349841735348021 0.785308040063334 0.178421011115315 C3g C 0.285173704547756 0.439401955589877 0.277517629831162 H3g H 0.252179633765292 0.521862792170672 0.323174554116324 O3g O 0.238147979130800 0.385282309464170 0.190801545928894 C4g C 0.308145018570793 0.276074005256066 0.336564761848866 H4g H 0.331879769600470 0.181153249947939 0.288281255240259 O4g O 0.242433133856563 0.203927797605750 0.372266996687098 H4g1 H 0.229565543636366 0.088762739972154 0.340150386306229 C5g C 0.368132074601190 0.321070378644064 0.421435728538650 H5g H 0.345263592019698 0.417122370848842 0.470952557532645 O5g O 0.430646801465325 0.396767539061435 0.378643003370647 C6g C 0.396203981774140 0.165098001619554 0.483361399863394 H6g1 H 0.445602415894120 0.204969935938806 0.533108696744156 H6g2 H 0.351973411158987 0.125086673615865 0.528661781426474 O6g O 0.415557468171827 0.020564157556086 0.424644034833116 H6g H 0.375845439134439 -0.069192913771885 0.431365033261184 C7 C 0.533547791201467 0.688241105458792 0.377887490822884 H71 H 0.512295175324727 0.799866556461483 0.416746252974951 H72 H 0.582472299897845 0.727270977408188 0.341600586710989 H73 H 0.549301867312646 0.582072879001938 0.429836984933867 OW1 O 0.194683736716696 0.300955960342546 0.542904554370319 H11 H 0.212371984064446 0.267562935084704 0.478734702147102 H12 H 0.239368272085842 0.324360656088144 0.590020820547997 OW2 O 0.295017883158831 0.390544483429636 0.700824511191318 H21 H 0.348037059951379 0.374090636592117 0.730633225782729 H22 H 0.261391117611152 0.326801635547138 0.741710408260684 OW3 O 0.441973486617307 0.374964742519923 0.783142827827974 H31 H 0.473546950717218 0.469553176246109 0.760030883991636 H32 H 0.469091682301617 0.265407392390734 0.768850249930964 OW4 O 0.522364572476983 0.083873242996616 0.751862294648753 H41 H 0.539758989970350 0.055626415612486 0.686919132130716 H42 H 0.495817087148729 -0.018129085415632 0.777470849943456 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_pk2104_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.593757716070447 _cell_length_b 9.864151075807410 _cell_length_c 10.457582066560212 _cell_angle_alpha 65.536460115865353 _cell_angle_beta 75.647391875960381 _cell_angle_gamma 67.963224623265276 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.282514768894924 0.766239774236095 0.310849913148699 O1 O 0.452295097616350 0.235491120901982 0.434904787010865 O2 O 1.014973632546479 0.570107864785147 -0.330038579271683 N1 N 0.297989627635721 0.473028911599737 0.465011104234494 H01 H 0.196347432371963 0.527510540732370 0.529563643721515 N2 N 0.505851773354755 0.498912240446040 0.261307690238722 H02 H 0.523931103522891 0.378650947620791 0.304323706809927 C1 C 0.202821875198271 0.004071831441676 0.858200093098000 H1A H 0.184819383455695 0.069306618241106 0.926435720898085 H1B H 0.272499556327729 -0.119469257017715 0.917324265228735 H1C H 0.058681689615762 0.017118040444238 0.842612032393790 C2 C 0.319402906980927 0.065313385320222 0.717537632212093 H2A H 0.464976624211023 0.045993705516992 0.735514886479238 H2B H 0.335948808978026 0.000943240113091 0.649025106976744 C3 C 0.227036249411456 0.240329451036933 0.642864187281441 H3A H 0.083558461993333 0.261767054016704 0.617874813677718 H3B H 0.201514062635554 0.305151318048182 0.712773763397416 C4 C 0.337623700553931 0.312576791737581 0.506635047184674 C5 C 0.369789234203928 0.574040220861487 0.342038372142332 C6 C 0.607572983572578 0.553000263531516 0.130454328570274 C7 C 0.709922287180866 0.439963704370980 0.067159450304573 H7 H 0.703676950213109 0.320656718995185 0.122596627250742 C8 C 0.812674310826136 0.480010124835999 -0.064205528495841 H8 H 0.889352487497401 0.392900249036493 -0.113416824101547 C9 C 0.819276401907697 0.634437910143402 -0.137230497283876 C10 C 0.720482074533728 0.745596524418950 -0.072484705265695 H10 H 0.724640103371088 0.865603633949018 -0.125703111572963 C11 C 0.615369521291115 0.706978187247276 0.059401834436317 H11 H 0.537365047074684 0.794426357400886 0.107544236222735 C12 C 0.930574310978266 0.673414068195191 -0.277608587030757 C13 C 0.939799869101188 0.837520638182157 -0.357219692410619 H13A H 1.042011672905473 0.839531176669279 -0.451877351364705 H13B H 0.982047880116828 0.880981229565146 -0.292046399187537 H13C H 0.797935998222262 0.917030608171148 -0.388482830002291 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_pk2105_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.883475869616073 _cell_length_b 10.781744366513628 _cell_length_c 17.589208510067412 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.308715116989579 -0.242547445844792 -0.088736148555447 Br2 Br -0.380475895603764 0.345442865582387 0.069881219206731 S1 S -0.042309480894635 0.104684733506673 0.148618091274655 N1 N 0.038984465618542 0.358926120033970 0.058478063300169 H1A H 0.069180492318259 0.285599647930680 0.021247545266455 H1B H -0.094047567394951 0.361365293933201 0.061164752245909 N2 N 0.119962239978629 -0.083136529366225 0.044304565714490 C1 C 0.107813907005502 0.480710815797513 0.028622117257227 H1C H -0.000516278696452 0.538785615805416 0.013221277297348 H1D H 0.183659576933481 0.461950294857995 -0.022162364437850 C2 C 0.208151757462330 0.537365592063323 0.094755782890619 H2A H 0.344070714691040 0.517931401967245 0.088413481546545 H2B H 0.189265126349064 0.637813995654404 0.097307445538954 C3 C 0.138081995407800 0.471431623129123 0.165151979214846 H3A H 0.015884031344173 0.512131538371902 0.181872055247338 H3B H 0.222357161281977 0.475119750499077 0.214496435852652 C4 C 0.110129904145389 0.338797489842838 0.137431436014757 H4 H 0.233097167632656 0.292177407290683 0.129874987292575 C5 C -0.008401183531102 0.260536651950127 0.185847459932825 H5A H -0.136272194313473 0.301081813245418 0.187203388614745 H5B H 0.037832520198349 0.256536552518568 0.244626214087158 C6 C 0.157251408396287 0.033613010320189 0.164576591014354 C7 C 0.256997814869502 0.058952431962788 0.228746088297965 H7 H 0.216148072449249 0.126838742168752 0.270829749098084 C8 C 0.408941553305378 -0.003608776078867 0.241040894245093 H8 H 0.481489716749842 0.017580591432437 0.292007910879104 C9 C 0.464435854762633 -0.093833239514918 0.190062782681991 H9 H 0.583177202031958 -0.143429326344995 0.198376960312258 C10 C 0.367373740427709 -0.120005112316459 0.125875907658369 H10 H 0.411133199555814 -0.188539034154372 0.084751002420578 C11 C 0.216453056721479 -0.056285602377469 0.113055992993025 H2C H 0.189722579683865 -0.138752326000602 0.006064032637896 H2D H 0.091881278876339 -0.001088504189134 0.014162078223763 H2E H 0.006272106674014 -0.132760878753448 0.056409500566438 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_pv2086_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z+1/2 5 -x,-y,-z 6 x,-y,z-1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _cell_length_a 24.166998759045203 _cell_length_b 7.671693477336656 _cell_length_c 21.743656623163712 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 108.277743252391375 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113726019164489 0.308851792711436 -0.064928774661496 C2 C 0.120902077092048 0.321541385479436 -0.132904547818509 H2A H 0.115982581125637 0.456304049533874 -0.150245746851000 H2B H 0.164231465646008 0.278310124298760 -0.132373568879607 C3 C 0.070873915580875 0.204047667045415 -0.174832183172207 H3A H 0.086591591625575 0.092843087589400 -0.196250677119419 H3B H 0.041535624007586 0.277870327955575 -0.215123661198809 C4 C 0.039721672370771 0.143339731618376 -0.126546623220396 H4 H -0.004732115257925 0.096068703146034 -0.149801546030943 C5 C 0.079232616741337 0.008478816207605 -0.080564857315702 H5A H 0.092550462786987 -0.097658359542024 -0.106579759409216 H5B H 0.057800671546081 -0.051443948357806 -0.048371122256066 C6 C 0.132564799227562 0.119832711905856 -0.041940312248664 H6 H 0.171864766612034 0.082317139435666 -0.053918076538287 C7 C 0.045310813640653 0.304545344186083 -0.081624286678833 C8 C 0.016091810012465 0.470778571224208 -0.116078163375002 H8A H -0.031403319539520 0.461010613654700 -0.128039556157158 H8B H 0.025781803078318 0.499757792206803 -0.160896628883088 H8C H 0.029450671552209 0.584570066227672 -0.084126757610928 C9 C 0.021533966041150 0.273730675886511 -0.024812974892475 H9A H -0.026192757673167 0.264184576036764 -0.043435845023145 H9B H 0.032205224688615 0.383086793846864 0.009267349380708 H9C H 0.038026895505073 0.155725239159060 0.003123038595495 C10 C 0.148511886230231 0.439772004518092 -0.014691138857483 H10 H 0.121578232351709 0.547682968391034 -0.007049382549605 C11 C 0.203384971430115 0.511470514140866 -0.025916521820928 H11A H 0.230806719843211 0.406970666003218 -0.034716716412099 H11B H 0.228644338081907 0.591059756580934 0.014937924828539 H11C H 0.190374325823625 0.595630151625123 -0.068776532256963 C12 C 0.160045876491252 -0.035234308052679 0.063808277937857 C13 C 0.176425431017823 -0.028646363477935 0.137644335078484 H13 H 0.174110921645565 0.105850747535279 0.153656793916728 C14 C 0.131237082820774 -0.137357799407907 0.157414859737676 H14A H 0.130729136667811 -0.271932460020154 0.140323908787021 H14B H 0.087606470391927 -0.081555795558664 0.136584851766424 H14C H 0.141811746364426 -0.136986163896326 0.210253977217221 C15 C 0.238070308228107 -0.094606805425081 0.169392108397097 C16 C 0.278927134392806 0.011491350696432 0.213270343747320 H16 H 0.266465504687414 0.141855087406819 0.223746642769719 C17 C 0.335590960920315 -0.046416674575872 0.243509126591801 H17 H 0.367097904349791 0.036079978317978 0.277739352020960 C18 C 0.351947696838341 -0.211386757783411 0.228844635491663 C19 C 0.311857129193981 -0.321151733145810 0.186161696712964 H19 H 0.324207509847016 -0.451312434427533 0.175536599436215 C20 C 0.255084913367195 -0.262193963273337 0.157181025711323 H20 H 0.223889445317150 -0.348528619670142 0.124387983161805 Cl1 Cl 0.424073437848341 -0.278047183275392 0.263631185492495 N1 N 0.147451368325854 0.118844034848138 0.029276270159150 O1 O 0.130702162371433 0.374249172308567 0.101019867896995 O2 O 0.230538519622216 0.322991199306420 0.094871664983802 O3 O 0.155430772635662 -0.174665711717567 0.034263580562033 S1 S 0.167722470358738 0.323456077134376 0.062752868532771 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_pv2088_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.267771049220487 _cell_length_b 10.991432119561335 _cell_length_c 11.473290858134936 _cell_angle_alpha 63.873752798233504 _cell_angle_beta 85.677055786880032 _cell_angle_gamma 73.256151698569170 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.564158059100187 0.443455461049179 0.719539124006683 N2 N 0.626199733309528 0.272477876466267 0.633805494060323 N3 N 0.751216604434341 0.516728099929798 0.753590718430456 N4 N 0.848822169318706 0.158509261240170 0.610607328481469 C1 C 0.535460039724513 0.362656716746040 0.671222741571667 C2 C 0.760171955553692 0.259466234759103 0.641874469195512 C3 C 0.803443912038483 0.349730206320640 0.679413275796198 C4 C 0.925250435802330 0.388585122512842 0.683199301071865 C5 C 0.889618787229630 0.489806600152722 0.729797138094033 C6 C 0.697069304220661 0.435089602293998 0.720047207932410 C7 C 0.388360497010559 0.371607303853796 0.658376883564957 H7A H 0.350962622265041 0.430416765423995 0.555689296149062 H7B H 0.326502493652801 0.426213476042657 0.712435246299512 H7C H 0.375050111258529 0.265873459776873 0.693706869641657 C8 C 1.062134499752326 0.342669031458251 0.636014266212108 H8A H 1.132429109777521 0.249988158282721 0.712216909523621 H8B H 1.111641884221512 0.427463760819315 0.598800943552345 H8C H 1.053068122936198 0.316044655246340 0.556055900251950 C9 C 0.973779167879926 0.567867610454290 0.752662557347703 H9A H 1.076321743510561 0.541507992515221 0.719596194091152 H9B H 0.984269356556399 0.541454231090055 0.856442667784071 H9C H 0.928807972119396 0.682987005768400 0.701230067335384 C10 C 0.674549107227508 0.616988186574291 0.798994910957908 C11 C 0.655379120679955 0.570811199528787 0.932444327550361 C12 C 0.572630923188228 0.668014380859119 0.973965429062355 H12 H 0.552211433060769 0.631345196625342 1.076786478758677 C13 C 0.513075841002002 0.808679737184614 0.886596072958551 C14 C 0.539442182520734 0.852458706960421 0.755057290158542 H14 H 0.496111731592720 0.962820641586870 0.686389059731971 C15 C 0.617727932418915 0.757890169776857 0.708545646578086 C16 C 0.722226925180861 0.421398093319178 1.029112265936767 H16A H 0.831574397079869 0.404714315659160 1.045235341382875 H16B H 0.713964087797994 0.344733117271462 0.995300482969996 H16C H 0.675597547247799 0.397567114463343 1.122727595915970 C17 C 0.418843944595816 0.910354247098913 0.931708673768066 H17A H 0.423562960370621 0.867372597322699 1.037983144520939 H17B H 0.312499619314065 0.933270016572694 0.899602442655590 H17C H 0.442895811835307 1.011761688078456 0.891387316602315 C18 C 0.635292742885843 0.804877967305151 0.565354274187730 H18A H 0.620622139172021 0.919210083091995 0.515278419822110 H18B H 0.560303439527853 0.780341147343801 0.521784983099220 H18C H 0.736298812804009 0.751848209968516 0.545290347554084 C19 C 0.792302175328650 0.097172383584726 0.542699593623857 H19A H 0.708291493239279 0.056994985048601 0.595443590262861 H19B H 0.874236267510397 0.005913938512935 0.545302529253073 C20 C 0.744833797642228 0.201560684765779 0.402002325314715 H20A H 0.829125661151521 0.239346359182324 0.348149410123288 H20B H 0.661492836747775 0.292988137329517 0.396238781492782 H20C H 0.707290201749654 0.150719951518396 0.353228399263209 C21 C 0.974575964177226 0.068346178663362 0.692048837753898 H21A H 1.001368382313628 0.125607342236160 0.739502513473758 H21B H 1.057716243559277 0.051261600262771 0.629584478883776 C22 C 0.963379154245124 -0.074225940773722 0.797866019124472 H22A H 0.943508713549368 -0.138556739656186 0.753749650454139 H22B H 1.064222619204497 -0.132343209143085 0.850074848696335 C23 C 0.854906872368098 -0.061737643027160 0.894014867861589 H23A H 0.872887782250842 0.005965520098875 0.935320065564792 H23B H 0.754088239181301 -0.007237744824208 0.841792843839332 C24 C 0.854034037035141 -0.205660629969893 1.002857069141506 H24A H 0.951486923614655 -0.259175799410704 1.060895849643579 H24B H 0.836035525565591 -0.274284344669384 0.963179921198528 H24C H 0.772893952769747 -0.196158979309546 1.068906556561331 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rk2093_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.413553385634218 _cell_length_b 15.880008415317203 _cell_length_c 7.687086495679944 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.810550209560049 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.412018427319433 0.430924518662884 1.089645438371782 H1A H 0.323378188870204 0.446043170942939 0.976898728299883 O2 O 0.251409628004753 0.428192324383779 0.771105354004126 O3 O 0.347007907920086 0.320797804281759 0.599691291140342 O4 O 0.020282548276266 0.003733496769538 0.737772438376320 O5 O 0.276073712259626 0.100232237621688 0.806714426210281 H5 H 0.282208358441161 0.073599270599553 0.933140232082706 O6 O -0.067376125923216 0.080596707131426 0.412818758024265 H6A H -0.087153382835598 0.019718626070075 0.395520499135097 O7 O 0.277947942198137 -0.033734397020945 0.404272829584914 H7 H 0.264699593189123 -0.041233983281713 0.275840658214517 O8 O 0.362149757584452 0.171185959942783 0.226755875380482 O9 O 0.295318487915884 0.041122425693320 0.112911873595573 N1 N 0.671540540354754 0.202588435506890 1.021052470741284 C1 C 0.524125311997741 0.364531040880692 1.050119693594454 C2 C 0.672761818254668 0.331367647276426 1.196676717707066 H2A H 0.582508874483235 0.307911907982458 1.300888168656880 H2B H 0.769774946794447 0.383703301759994 1.252367428961285 C3 C 0.812621339353842 0.262329876854941 1.133170988273637 H3 H 0.888701656824890 0.226124105685552 1.242955470518197 C4 C 0.966017169856013 0.294790468755607 1.005715096324926 H4A H 1.117103170825551 0.262447404596339 1.028254296001124 H4B H 0.993818752163350 0.362178638872545 1.027369877175732 C5 C 0.858500769718471 0.276497610049497 0.819476522852689 H5A H 0.857376534842735 0.331012175728955 0.732591354956978 H5B H 0.936731466835369 0.224963934298886 0.756804408735376 C6 C 0.634320320778695 0.251690671231411 0.852430989159243 H6 H 0.553554958600814 0.211107913731134 0.752460195828672 C7 C 0.502260034856864 0.327261089263661 0.887660898673783 C8 C 0.358565613990788 0.363293969098042 0.751171355638700 C9 C 0.215091975580133 0.357275577869999 0.454670390894596 H9A H 0.057366779556246 0.369240749002685 0.491593421654924 H9B H 0.213570149870720 0.310321378071964 0.350796987175990 H9C H 0.282822253681616 0.416316495508041 0.413783553447504 C10 C 0.770769172432468 0.119118179703032 0.999483644270596 H10A H 0.676944983954752 0.084158262613139 0.897308965382150 H10B H 0.778021749674988 0.086362055113011 1.124799019423299 H10C H 0.929924028184275 0.127451340174914 0.964317829265489 C11 C 0.134091607115560 0.061038333839441 0.696693694181976 C12 C 0.128963390539704 0.094799824156070 0.509978100726270 H12 H 0.155187204794980 0.163117484801864 0.515530654494171 C13 C 0.310639628122542 0.054741478253756 0.421081322839762 H13 H 0.459845495593685 0.067855676642278 0.500758161967010 C14 C 0.323544689008483 0.093566229243519 0.239088607821024 H1 H 0.530820293615687 0.192819211173513 1.081207407804472 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rk2094_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.124411037584663 _cell_length_b 8.308300971286201 _cell_length_c 8.823635158133044 _cell_angle_alpha 105.256903784156080 _cell_angle_beta 103.779922632904757 _cell_angle_gamma 115.062607683013553 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464101116357245 0.362887791192353 0.675604520212388 C2 C 0.930847045343733 0.634460205819069 0.632835803720999 H2A H 0.875603145829103 0.540805244108483 0.497271659876859 H2B H 1.031227116748613 0.600088587050491 0.706465154123819 H2C H 1.016739898732135 0.787721419418536 0.655353268373631 C3 C 0.763447411373375 0.593720776929113 0.688863729810517 C4 C 0.765519564479674 0.745438733850300 0.807795793875921 H4 H 0.884650784492824 0.895638432732075 0.855855678653700 C5 C 0.611006733684696 0.700275092834209 0.860373876483773 C6 C 0.596567358015462 0.845223195851564 0.988207800988714 H6A H 0.448304435891001 0.824054160616762 0.941710707935526 H6B H 0.705900470942766 0.993226994835715 1.012262090219084 H6C H 0.623820210038947 0.829204696056081 1.109873682243580 C7 C -0.003584357927946 0.276877928298787 0.819702920599728 N1 N 0.615636570642728 0.407602996768666 0.623366084814160 N2 N 0.463659371759588 0.510956492749364 0.792665907146881 H2 H 0.342858812847875 0.474224456802858 0.830940804438358 N3 N -0.020655771591404 0.127600957174564 0.694960340364790 H3A H 0.099033985778117 0.151963750588911 0.663811865197694 H3B H -0.155231559869199 0.008594482724891 0.609331476915338 N4 N -0.161437566928136 0.244800764416777 0.859479220817468 H4A H -0.157086440904653 0.361078014688978 0.942668062831507 H4B H -0.298107978650295 0.120130577804745 0.780989210534519 O1 O 0.322183036028707 0.188905973366248 0.620898430402141 O2 O 0.160893041320516 0.440443652901987 0.900292100437073 O1W O 0.553618746183530 0.084792235898083 0.352314144134753 H1WA H 0.583880464973092 0.195008700228500 0.455696432740449 H1WB H 0.611721485295025 0.013171451246501 0.391225907047245 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rk2101_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 6.755945848227579 _cell_length_b 6.522832395176435 _cell_length_c 14.651298792342768 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 97.648897070097547 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.610720847634731 0.178319350000519 0.398807266885336 O1 O 0.818526286012776 0.669276974135476 0.462989595563311 C3 C 0.889315751059297 0.944205891497884 0.618334097992928 H3 H 0.833277739232356 1.022598251887074 0.554448239854461 C4 C 0.882975578632964 0.728789358167829 0.624395627825277 O2 O 0.720005373117899 0.432222931473019 0.561746577234459 C7 C 0.802334936593759 0.607487264947594 0.540816308306906 C5 C 0.959136759496494 0.636513993615217 0.706673035355178 H5 H 0.961774473256866 0.470750128533780 0.715469603446883 N2 N 0.957780561270823 1.062855964562750 0.688957288491471 C6 C 1.035623095061638 0.764501922174505 0.779147254235036 H6 H 1.101001716696934 0.710217680246864 0.846751827410274 N1 N 1.028602576904222 0.966651077028287 0.766628350102044 H1 H 1.074963258873122 1.071034711079957 0.821099689166250 H2 H 0.677774150848795 0.348387931206397 0.502643380765102 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rk2102_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 12.777560826647820 _cell_length_b 5.467326778570647 _cell_length_c 14.249089603116417 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.923176673458912 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.453716427782840 1.590482015041790 0.352881101853276 O1 O 0.796308641703050 0.895966767114503 0.674017781748874 O2 O 0.922621828883226 0.082996034909337 0.397163295603364 O3 O 0.823107042769264 0.313284028378661 0.299742697993789 N1 N 0.864260114359411 0.265971670083666 0.380384960036067 N2 N 0.642843566397144 1.049679058515496 0.425930779154361 N3 N 0.569222944647029 1.228707495951809 0.426696704534161 N4 N 0.572408266255510 1.270929083343858 0.266022919061386 C1 C 0.811769309198836 0.733471249761373 0.606271138664356 C2 C 0.881275524299174 0.534495132936196 0.620243294938504 H2 H 0.922360158489139 0.504756001850784 0.689420697546815 C3 C 0.897842088960214 0.379771227961313 0.546423072846535 H3 H 0.950760337030821 0.224589302693162 0.555599617809813 C4 C 0.845402425994131 0.424806064696103 0.457350170130623 C5 C 0.774122158423363 0.617022541349264 0.442317319982668 H5 H 0.732385920119801 0.645574843338183 0.373394894089221 C6 C 0.754933205223814 0.770581728011249 0.516923068439513 C7 C 0.678513409887984 0.967169090972705 0.507553702842874 H7 H 0.652759569029415 1.043019286633215 0.572779631861493 C8 C 0.536985456882815 1.349585250125129 0.345856975704583 H1 H 0.849610905159979 0.881556721154202 0.730187125798859 H31 H 0.547507190070921 1.297198541437763 0.490139533208133 H41 H 0.567680514965863 1.385300866583079 0.208764858782537 H42 H 0.626473204553568 1.132885075591991 0.269532095411097 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rn2043_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 5.441413401743689 _cell_length_b 19.684056245697445 _cell_length_c 11.358296697718259 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.993741912655210 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.397668655457601 1.040586690974041 0.320283650590245 O2 O 0.790506316333128 1.081414503304268 0.461567009444420 O3 O 0.660044836263119 1.190332350591317 0.453320837923446 H3 H 0.828981878834646 1.201319626603481 0.503565164487567 O4 O 0.786389960506543 0.211646365549255 0.174994499852899 O5 O 0.569656276559294 0.287332126215906 0.069164266979372 O6 O 0.441773401490497 0.180859480642348 0.073764313875478 O7 O 0.756757138869673 0.945238372334546 0.418429158867930 H7A H 0.762161766480563 0.994916411698932 0.431845755761708 H7B H 0.917437916438964 0.926298733684057 0.447842971278579 N1 N 0.388115978333753 0.906486924933056 0.269734481598942 H1 H 0.537140058169177 0.926430372521083 0.327532622064701 N2 N 0.600091999065092 0.225265065990178 0.106457425840860 C1 C 0.397107793985950 0.840191091195039 0.246876777053903 H1A H 0.552175787257107 0.811996640312255 0.289923390241656 C2 C 0.213325594208236 0.809361235131542 0.171514559444219 H2 H 0.225822127253829 0.755549654504709 0.152382755272029 C3 C 0.019087638563849 0.847972377464695 0.122376300846686 H3A H -0.126131599379094 0.824975827729162 0.063242133721175 C4 C 0.006567913784844 0.918269667167120 0.147382346309321 C5 C -0.188632644420252 0.960376417931194 0.100055481843255 H5 H -0.336282991562064 0.937507582548218 0.042628021652866 C6 C -0.184325934736296 1.028655209872951 0.125905385724968 H6 H -0.331506053355282 1.062303456379813 0.090524883499875 C7 C 0.011191207898879 1.058053275858630 0.198272635648523 H7 H 0.006405234858474 1.112481114204190 0.213661303875684 C8 C 0.202620871327851 1.018253880257579 0.247743322474226 C9 C 0.201768859047447 0.947430786351815 0.222716763535600 C10 C 0.411959540334188 1.111635606538761 0.344155003327185 H10A H 0.250447655216988 1.129101310539481 0.387561404469395 H10B H 0.424591577887192 1.140164460832714 0.261408960312781 C11 C 0.640102428559323 1.125843909664455 0.426041877408272 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rn2044_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 11.485416583642616 _cell_length_b 13.856093261935863 _cell_length_c 17.816479101774934 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.713896955158575 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.367035658646266 0.309334914667974 0.657645521360792 O2 O 0.101641831756983 0.669955622394600 0.371723913514681 O3 O 0.199093943692668 0.381295095042482 0.720619671827953 O4 O 0.148597041862431 0.479969979894144 0.621101621949047 O5 O 0.302533848194144 0.490050285245122 0.405734106874479 O6 O 0.239610195012399 0.574918312443109 0.300740661868710 N1 N 0.336276032753729 0.398213194128914 0.550372135509414 N2 N 0.118611061424060 0.580771478682743 0.479160966369718 C1 C 0.499662651895540 0.290266399493658 0.478363090785710 C2 C 0.576078151548929 0.350421285700795 0.443746819752463 H2 H 0.641162702381550 0.391321528541785 0.479167925379349 C3 C 0.569834879278953 0.358784080813346 0.365521862116961 H3 H 0.631092597054262 0.405336427003500 0.339842595299011 C4 C 0.484214341195856 0.307762542625904 0.320509167383097 H4 H 0.477855218800751 0.313161483308198 0.259267747239909 C5 C 0.406511262401100 0.248918756695058 0.354381986652568 H5 H 0.338526844229662 0.210022531735383 0.319704549524494 C6 C 0.414363901478582 0.236677090256471 0.433248508979997 C7 C 0.334811547968146 0.168860924291694 0.463739957387337 H7 H 0.254850290521499 0.154801116979664 0.426918567156192 C8 C 0.352331634487849 0.114855429681947 0.527328682241544 H8 H 0.284895792715477 0.061753552625831 0.536144269604207 C9 C 0.454704469653915 0.111151425779329 0.582136826426236 C10 C 0.478614681076916 0.024290559433655 0.621914398811651 H10 H 0.417749532296409 -0.035811149186655 0.612012678924133 C11 C 0.579331884681626 0.013181960536371 0.671238046839381 H11 H 0.596230201866647 -0.054927826506818 0.700680895204840 C12 C 0.658988131577556 0.089253472071265 0.681935894341372 H12 H 0.739281818803536 0.081390210263718 0.719340060374831 C13 C 0.634435768427434 0.176939833711392 0.645483783727890 H13 H 0.695177170070168 0.237021740973289 0.655303520107678 C14 C 0.532393957452620 0.189568407805065 0.596931611183772 C15 C 0.503948254216474 0.287838487849914 0.563403423843735 H15 H 0.574733729682917 0.336905224232463 0.585350771307272 C16 C 0.394571729410693 0.332007501161016 0.593118866182747 C17 C -0.008868683172550 0.823257025265068 0.438030169913389 C18 C -0.106884679092380 0.855289015073775 0.392001107473710 H18 H -0.183311652129727 0.808569527000650 0.383030296456831 C19 C -0.107903044253440 0.945178060315448 0.356804349888568 H19 H -0.185351655739921 0.969758850711192 0.321869140157927 C20 C -0.008131076194886 1.003267389050185 0.365534609621733 H20 H -0.007740722765350 1.073442745015833 0.338065970823131 C21 C 0.090128980375041 0.971662810972436 0.410540279140163 H21 H 0.168284691980450 1.016508663980292 0.417569042891534 C22 C 0.090970900303034 0.883023715328147 0.449327796109354 C23 C 0.194330276612844 0.859238152345353 0.499702345416109 H23 H 0.274142566802276 0.895752238845186 0.486825595693446 C24 C 0.201719594061145 0.805882421320546 0.563780866702721 H24 H 0.286558965013467 0.804468808605482 0.597245725598208 C25 C 0.108280878305208 0.757772102564343 0.598524051837441 C26 C 0.121232030370572 0.746352017580598 0.677548537032283 H26 H 0.201781927248383 0.771816872441811 0.708764934818413 C27 C 0.032595584673648 0.707461635334281 0.715888834312465 H27 H 0.043483256240464 0.702420134955072 0.777128286915367 C28 C -0.071462538320151 0.677505395756744 0.675334863064700 H28 H -0.141781332282060 0.647800794550774 0.704916391133984 C29 C -0.084445554984456 0.684990006483633 0.596977504213110 H29 H -0.164752342707133 0.659750722582794 0.565360966235078 C30 C 0.004262777678736 0.723775991972068 0.557752603949529 C31 C -0.009153535069645 0.723562156227026 0.472460726686271 H31 H -0.094896585232064 0.690982950811803 0.454273697249952 C32 C 0.077546933522384 0.655922536399317 0.438532366267184 C33 C 0.135002281262648 0.448147510660695 0.684633953688417 C34 C 0.305824007035130 0.510955579807518 0.338375312974344 H1N H 0.267459785042172 0.432902783936185 0.571862800393208 H2N H 0.357078505786194 0.414876800346850 0.497550453258986 H3N H 0.176888774004271 0.536313302030681 0.455947019901711 H4N H 0.101674529819460 0.570023335114070 0.533640663674777 H34 H 0.368086955103084 0.475468790876885 0.303921246902034 H33 H 0.065223010125012 0.475471389949156 0.717178061578971 H1O H 0.266977559050465 0.354876354170209 0.689818501314512 H2O H 0.180396063870693 0.610618118063142 0.334846952302094 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rn2045_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 18.337546685723876 _cell_length_b 6.114739546800138 _cell_length_c 13.060755279946447 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 92.232492950549812 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.334356724393575 0.776734488377763 0.411487547365140 O1 O 0.127989115016319 0.730383312759273 0.316420554594429 O2 O 0.349472852700749 0.763442479151955 0.525848365055073 C1 C 0.242734190268485 0.700141868182059 0.384118647062994 C2 C 0.201113655587279 0.519572805420224 0.423032632481943 C3 C 0.215035907693823 0.342296694169327 0.488870992013873 H3 H 0.269043874686718 0.317177336338979 0.524395830498342 C4 C 0.158062817847611 0.197618514856849 0.507735089196487 C5 C 0.088744487435329 0.231135521174544 0.459579547309433 H5 H 0.045486240054772 0.113609573013932 0.473646337649449 C6 C 0.072431025045206 0.406314161662209 0.393648511289462 C7 C 0.130744951342129 0.546897801042356 0.378666702800002 C8 C 0.196824950331971 0.821441239573444 0.321254828295609 C9 C 0.376021559654447 0.539460121098110 0.354906523249980 C10 C 0.365554707498129 0.502835125214453 0.249878659531698 H10 H 0.332698120046919 0.613077783241430 0.201532858922483 C11 C 0.399028827238480 0.322500383211554 0.206469806923212 H11 H 0.390760458862353 0.292420730078140 0.124677701321105 C12 C 0.443611633240015 0.184506914111511 0.266964141359939 H12 H 0.469605764832867 0.043994689845189 0.232598668069470 C13 C 0.455639541477464 0.228324624183389 0.371192573275665 H13 H 0.492396325231021 0.125068099597592 0.417433722608240 C14 C 0.421510418309622 0.406793219422021 0.415979167827893 H14 H 0.429624210803857 0.445559496420102 0.497015316425416 C15 C 0.169562503839826 0.009012258028253 0.580719983647189 H15A H 0.227175024998456 -0.038178219890442 0.588074511296658 H15B H 0.138257039410381 -0.135242040119699 0.555203076414705 H15C H 0.151527858811094 0.051447521781752 0.657524628889182 C16 C -0.001252320359684 0.440720727583263 0.342437337443082 H16A H -0.026068138396545 0.594076747126145 0.367621660553799 H16B H -0.038432031549740 0.307211049780300 0.360134971612146 H16C H 0.001903753823319 0.449765418151144 0.258806401686003 C17 C 0.207489169430823 1.018613684804102 0.258497838373984 H17A H 0.261793333088882 1.087744596487731 0.274555135249362 H17B H 0.166257746940062 1.142308340938340 0.275150208879650 H17C H 0.202352376065013 0.979767100250859 0.176390431932802 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2221_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.105061130949041 _cell_length_b 5.319178382032320 _cell_length_c 15.713916273647223 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 101.049471465030734 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.341669498638209 0.182697127543723 0.016959057565856 N2 N 0.221776710686143 -0.921595542364254 0.409884980387389 H2A H 0.113053716843391 -1.065004875637755 0.382154656987940 H2B H 0.201604648250834 -0.902645477771296 0.473463217946199 H2D H 0.387507620858844 -0.987194078030110 0.411782656488118 O3 O -0.050537425781641 -0.318623047251308 0.350781397789015 C1 C 0.389492975244524 -0.128987503241280 0.122479999394306 C7 C 0.153795211149564 -0.729798129771374 0.263128986352360 H7A H 0.253556399707253 -0.897374147786111 0.255031048504676 H7B H -0.020198668696245 -0.777605013249353 0.235610430131884 O4 O -0.135540259719961 -0.637228090204863 0.432216117829415 O2 O 0.668837483933605 0.149625356751884 0.102654609310729 C5 C 0.453790756711199 -0.433154755051225 0.236590842482224 H5A H 0.566368275186573 -0.520963288000612 0.290526107810510 C9 C -0.016508028511488 -0.536514725763701 0.384039339575004 C2 C 0.169482120598901 -0.209789318503377 0.096651168186904 H2C H 0.060460216892229 -0.121349113854521 0.042177969841207 C3 C 0.092193535494572 -0.404132181434383 0.142484462917824 H3A H -0.078788680079832 -0.469731109552777 0.122226179995628 N1 N 0.472173090741686 0.080950851789393 0.077433715097257 C8 C 0.182870859829526 -0.680287452385489 0.361608522377163 H8A H 0.331644870366947 -0.564210715809492 0.383544979948954 C6 C 0.533836547641513 -0.239914426761499 0.191832656169815 H6A H 0.705361610204047 -0.176454978736938 0.209931759757380 C4 C 0.232336405717414 -0.516465313767089 0.213335520368171 O5 O 0.651790273790768 -1.073333640185537 0.429911461005064 H30 H 0.738696744917333 -0.913699952968486 0.434289956280233 H31 H 0.733138856942433 -1.182368412984718 0.394680706137343 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2222_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.124066490936514 _cell_length_b 11.114828668097660 _cell_length_c 18.256741835020787 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 101.895402615354428 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658027245291729 0.704192995179524 -0.002273219673172 C2 C 0.774068856386259 0.719984714658764 0.004616734302449 H2 H 0.813999969105372 0.806561685299824 0.020138315090432 C3 C 0.838587956928969 0.622523830250306 -0.010043073947125 H3 H 0.928653053469816 0.635408598703581 -0.005421325983112 C4 C 0.787485901172297 0.511627825000349 -0.030992507673358 H4 H 0.839048167701355 0.435765186374416 -0.041437346021599 C5 C 0.671337881812622 0.497274105247807 -0.038189023825195 H5 H 0.630418607307374 0.411502381489867 -0.054917063915571 C6 C 0.605950126210813 0.594245475548584 -0.023933696331345 H6 H 0.515309293339725 0.585933021723072 -0.029848236081503 C7 C 0.584428003646474 0.774285010895275 0.158161200417225 C8 C 0.615708624749618 0.818194880047106 0.239640216787220 C9 C 0.572770130494050 0.725817911862838 0.289328420631706 H9A H 0.609537652215760 0.636871789318658 0.284937233197495 H9B H 0.480874291203371 0.716575021141755 0.274177940760475 H9C H 0.595990332077907 0.755153516404823 0.347750255657405 C10 C 0.561669760750886 0.941475064756192 0.247848443893739 H10A H 0.469917698688246 0.937901758095154 0.228570584180510 H10B H 0.594497942815938 1.012628311435914 0.216841992323627 H10C H 0.579208998393330 0.967744601174113 0.307001996690632 C11 C 0.745264333686613 0.827707448874930 0.262884372539796 H11A H 0.780380698938190 0.892216041045503 0.228412625624704 H11B H 0.785113959428889 0.739808335045956 0.259455259083239 H11C H 0.767694939613884 0.857845005194063 0.321341730814594 N1 N 0.604641023831555 0.855380129495481 0.104580765123442 H1N H 0.641483843476021 0.938283614922223 0.118417442490951 O1 O 0.455628481881965 0.791814191664785 -0.009265660031584 O2 O 0.611324524915328 0.935032788064784 -0.020355982709093 O3 O 0.545273650336348 0.673928768866706 0.139748663707157 S1 S 0.572475567964272 0.827659633510414 0.012370561930375 C12 C 0.832686361995737 0.280364445415755 0.139720766340741 C13 C 0.939802395759667 0.332807520112251 0.153930968182680 H13 H 1.013188499243815 0.278081593500115 0.151595518232363 C14 C 0.949210109191602 0.454945620789305 0.171003301047332 H14 H 1.031892970083699 0.497245594491057 0.183439638841554 C15 C 0.852946867756582 0.522470207133266 0.173463279337842 H15 H 0.861465324231338 0.617996426455667 0.186590592586049 C16 C 0.746473604712578 0.468805293143925 0.159366666168330 H16 H 0.671689238408542 0.522245096984525 0.160901946737282 C17 C 0.735578502870516 0.346588557715053 0.142199150970987 H17 H 0.653673921883028 0.302685689808486 0.130493061842686 C18 C 0.869863814754651 0.149025541945425 -0.016408098779359 C19 C 0.832210383258117 0.129833402695982 -0.101089915294297 C20 C 0.920745831928005 0.186277503455807 -0.139592539349011 H20A H 1.002813917772781 0.142514791455637 -0.122287018978508 H20B H 0.930901475926459 0.282694961679032 -0.127053970789526 H20C H 0.893715662701253 0.175383719249844 -0.200294825524326 C21 C 0.823185075290967 -0.006636415875332 -0.116787650231619 H21A H 0.754238216405994 -0.047314209242628 -0.094917608943318 H21B H 0.901936954889955 -0.053401887955786 -0.092932410878486 H21C H 0.805965696584988 -0.020504975145825 -0.177582132772265 C22 C 0.717219167934871 0.189917950044558 -0.130480518045432 H22A H 0.720623999952553 0.287390939661004 -0.121113126890134 H22B H 0.650349274552238 0.153077054108353 -0.104845099283428 H22C H 0.693261927876699 0.175160588541331 -0.191129218496974 N2 N 0.795379145159555 0.110574496709533 0.027146826417194 H2N H 0.717430843459732 0.075643391933423 0.004638669677254 O4 O 0.715639863650706 0.081820484185949 0.139476656227369 O5 O 0.925149996948303 0.066013681637275 0.153700597245524 O6 O 0.960515678844208 0.195045831068779 0.013194847151854 S2 S 0.820241575968868 0.124613832488722 0.120772278996242 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2224_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 18.194960248532499 _cell_length_b 10.978556655271960 _cell_length_c 11.948496777442545 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 107.286830024454332 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.316445953890680 0.591356544107222 0.468663101162417 N2 N 0.311688860162835 0.431920106111281 0.272591268936737 H2N H 0.321830380979920 0.345928000224764 0.317176844711095 C1 C 0.320663719616218 0.622873097088808 0.590748478440825 H1 H 0.324253694324166 0.538910779247793 0.643742963203023 C2 C 0.391675044313853 0.698541288342213 0.649106759097746 C3 C 0.434866738784392 0.672810137143136 0.764662509736821 H3 H 0.415990874832296 0.600460674388856 0.812374038647930 C4 C 0.501526826934964 0.739119235043112 0.819006547552878 H4 H 0.535077650854414 0.718250974331804 0.908958890964602 C5 C 0.525333370709845 0.831531185919790 0.757289029689177 H5 H 0.578061746563812 0.881862292253538 0.798349875853043 C6 C 0.481579797491363 0.859458129433047 0.642816263373889 H6 H 0.499576964150055 0.931865359157935 0.594604364552611 C7 C 0.414934141614916 0.793722420372992 0.589193728667417 H7 H 0.381526509212881 0.815099053646679 0.499563382300389 C8 C 0.247367087611032 0.688431949072388 0.593967518819819 C9 C 0.213825670846112 0.779494512296664 0.512600558364762 H9 H 0.240816183483554 0.804161329175989 0.445699200573463 C10 C 0.145219460616568 0.834773592680447 0.514870423084603 H10 H 0.119309662264130 0.904762317680907 0.450716671034149 C11 C 0.109652752762851 0.801256470959243 0.598995522624043 H11 H 0.055961536014429 0.844061455511779 0.600693195325263 C12 C 0.143769282915993 0.712452279317822 0.681630000948168 H12 H 0.116469134267443 0.686568242715132 0.747692440936678 C13 C 0.212026653903929 0.656102729299006 0.678994042782983 H13 H 0.237778137866388 0.584179325481708 0.741269271022843 C14 C 0.386441114862990 0.532594561778206 0.458278196960202 H14A H 0.398283662277713 0.445567286702992 0.507441383574737 H14B H 0.435905504780307 0.592741613046477 0.494213876301505 C15 C 0.380154870412548 0.510059860988632 0.330321320182932 H15A H 0.373086407752022 0.596108894801345 0.281702035134433 H15B H 0.431176545835814 0.462793692796892 0.321539817397181 C16 C 0.240655264982848 0.487662074026682 0.289307504062515 H16A H 0.192654566292032 0.425188688404352 0.252255404915474 H16B H 0.230147605573363 0.573100058479954 0.239575956485116 C17 C 0.251101122213724 0.510591787317220 0.418055385816987 H17A H 0.198318507854508 0.553150610572011 0.425320385045218 H17B H 0.257766983934106 0.422668087707817 0.465855193944701 C18 C 0.304637519740696 0.412685474184899 0.145087983186306 H18A H 0.299015290131959 0.502453038415478 0.103219054565379 H18B H 0.359861574027701 0.373722279667240 0.142960198202537 C19 C 0.239891961559759 0.329344564179337 0.086470255382985 H19 H 0.237512758233608 0.245156991651500 0.133853047531051 C20 C 0.191630806656763 0.349789996082713 -0.021063643972926 H20 H 0.198636892777619 0.433180744141367 -0.066751967080540 C21 C 0.133087133273307 0.265285776162908 -0.089363126735446 C22 C 0.100286702865795 0.286671408639283 -0.210097003681347 H22 H 0.118039949749849 0.367397814534286 -0.248555180670932 C23 C 0.048718095364762 0.204179451609484 -0.280962337205765 H23 H 0.024971159289539 0.221930526047357 -0.374495624631661 C24 C 0.028469852214777 0.098521795042033 -0.232125657747975 H24 H -0.010699839553378 0.032460462231771 -0.287074737530012 C25 C 0.058859364704428 0.077462506997870 -0.111700614501722 H25 H 0.043103961469035 -0.004640298373356 -0.072927077030199 C26 C 0.110250428400634 0.159912278298163 -0.041130169081592 H26 H 0.134494907908887 0.141063741348234 0.052107837558525 O1 O 0.280554301820424 0.117150479546948 0.273542475403270 O2 O 0.362383171734064 0.034916339259663 0.428739399981427 O3 O 0.355980996427212 0.233874581853784 0.410095778832022 N3 N 0.332856177287137 0.127133305580837 0.370403358267929 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2226_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.628415218652694 _cell_length_b 11.773187105876019 _cell_length_c 17.567910100757238 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 97.824016361133886 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.277456148390144 0.681570020154991 0.427845590746676 O1 O -0.113190094871747 1.159125608976719 0.302217787488726 O2 O 0.002920033904385 1.215913286785310 0.417121094937506 O3 O 0.446549788155062 1.101628450531931 0.708767319243263 O4 O 0.703868831774465 0.717733922838879 0.913304430699441 H4 H 0.643806049202436 0.663961794683831 0.873849307321516 O5 O 0.643955570492770 0.712835828272780 0.665696757144124 H5 H 0.607778536236460 0.668440644315327 0.709059038971837 N1 N -0.021802966060112 1.142969662414921 0.365688134831215 N2 N 0.379814345311534 0.957173068112203 0.590859603739948 N3 N 0.487892624858802 0.927743109866629 0.655890284539004 C1 C 0.242155349215360 0.904760878966460 0.465591521828272 C2 C 0.198046259526254 0.817978187135363 0.410693643887676 C3 C 0.087564114246881 0.837897748761651 0.341867739690170 H3 H 0.057301730246924 0.769098889605725 0.300915230564125 C4 C 0.016958346755573 0.945164902692027 0.326376519161537 H4A H -0.069656897860897 0.962863594977340 0.273439824373687 C5 C 0.057510475688051 1.030840163137138 0.380968709369515 C6 C 0.167837500027213 1.012722518136014 0.449589769137529 H6 H 0.197426862160784 1.081629624245267 0.490722549828232 C7 C 0.358589897848693 0.882049622421268 0.536774901600048 H7 H 0.423283193737762 0.798970467057438 0.542702811905338 C8 C 0.512296914193053 1.003309956435756 0.714685218924648 C9 C 0.621752896734531 0.966424853634167 0.786307553390903 C10 C 0.608860696406876 0.855957461716975 0.814168170586683 H10 H 0.513973326356008 0.796593750522775 0.784653141419128 C11 C 0.712003623728260 0.823176852649719 0.882884365103189 C12 C 0.826244419639897 0.902640285883557 0.923051157704414 H12 H 0.906848529021726 0.875393316646496 0.975672103014194 C13 C 0.836022289346296 1.012961294931605 0.895322632702468 H13 H 0.924152114952318 1.074690590191743 0.926564299967500 C14 C 0.734119757965844 1.046334980700668 0.827227505216135 H14 H 0.742955815172176 1.132487603711188 0.805741692081380 C15 C 0.657091813938881 0.637965745558092 0.602175380499030 H15A H 0.684807824936434 0.690191208267454 0.553695239072635 H15B H 0.533525367021691 0.590526111243261 0.585786075907605 H15C H 0.766752753126486 0.577590217771029 0.616114749678253 H3B H 0.548345696243091 0.847328296206771 0.660544489750795 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2227_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.413335965104300 _cell_length_b 9.292816190254099 _cell_length_c 10.325071907087974 _cell_angle_alpha 98.135132118713031 _cell_angle_beta 110.548478593464694 _cell_angle_gamma 112.650703848762546 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.413385787899670 0.638540323328209 0.513002666339905 N1 N 0.421750995127198 0.535336940911289 0.183187643071172 H1 H 0.272377414778640 0.482393719749953 0.152225961834033 N2 N 0.678756593037216 0.490678628666507 0.196689953749872 H2 H 0.754277178899091 0.616130850132183 0.251039940310409 N3 N 1.040632614490394 0.393942501060250 0.146668531230506 O1 O 0.708281242792242 0.775850704243696 0.322142638975868 S1 S 0.324957733184340 0.236965838775517 0.027731312025953 C1 C 0.485629424082931 0.427161403153537 0.141477739985507 C2 C 0.530604200056705 0.696811571069388 0.270746661739842 C3 C 0.412990379858458 0.774336279791232 0.297238784550179 C4 C 0.353748155067073 0.756563525364236 0.407355382389313 C5 C 0.245464558844955 0.829463277984219 0.431979599481468 H5 H 0.200793757067301 0.814127584649357 0.518098110885370 C6 C 0.194591334505358 0.920903592335876 0.344741018236931 H6 H 0.110661753738318 0.977988668844651 0.364962826029872 C7 C 0.251080880951892 0.938512571351770 0.233559211118142 H7 H 0.212080595638852 1.009588491190313 0.164800654293878 C8 C 0.360142676276414 0.865851849820069 0.210171516901911 H8 H 0.403675783619748 0.878019605528540 0.122873929177436 C9 C 0.933448238642553 0.468365672510004 0.151800657756537 H9 H 0.971810026802204 0.585012251672696 0.129056347822482 C10 C 0.778023340877471 0.401425517200178 0.184426165530360 C11 C 0.731582900724934 0.250452458684793 0.211025559873891 H11 H 0.612246216144300 0.196939199664150 0.237630417234107 C12 C 0.842622398391789 0.173499814149574 0.205072315043406 H12 H 0.811391251524764 0.056438036680888 0.226073680091930 C13 C 0.996002799230315 0.249588772111246 0.172830634370135 H13 H 1.087326180838284 0.194427300458877 0.166242793723516 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2229_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 14.415355701249739 _cell_length_b 7.587702019286223 _cell_length_c 11.767851548417127 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.859425343081611 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.210414718956709 0.219571381206937 0.828613399726153 C13 C 0.404182924983343 0.672308043150078 1.041882588817836 C5 C -0.054958162483641 0.215227009591452 0.535793004671626 C1 C 0.175495333224437 0.063295220847989 0.771471904783325 H1A H 0.154569361460008 -0.034917538740605 0.833535488563965 H1B H 0.230597465887881 0.002739986990505 0.724575439629826 C16 C 0.440261583622661 0.831309923715687 1.092165761416537 C3 C 0.108804047687870 0.228588986206097 0.599362888003161 H3 H 0.178389922290218 0.278340009140809 0.589556410299705 C2 C 0.094265366017517 0.114807030643613 0.689971088380856 C11 C 0.329339654716846 0.512164945664154 0.881928308333251 H11 H 0.299352725032820 0.509780509232218 0.793857629243075 C7 C 0.004465668617347 0.052256753932117 0.702431624715909 H7 H -0.007746487030401 -0.037393974926948 0.771868406211315 C4 C 0.035390696109965 0.277979804391438 0.522283246435441 H4 H 0.047203012845516 0.362859927161301 0.450607387613926 C10 C 0.331953197709838 0.357709876597290 0.947715437388357 C6 C -0.070302543413665 0.101296625581083 0.626385551866728 H6 H -0.139618607055015 0.050533111420412 0.636608261082926 C9 C 0.295291686474639 0.186853907506757 0.897401124293544 H9A H 0.347057767405412 0.127729754736864 0.844492669688992 H9B H 0.283901802458155 0.091346294453259 0.965677014353064 C12 C 0.365137126065376 0.668828073296495 0.928314761779561 H12 H 0.364447000567240 0.788125550808609 0.877053097638816 C14 C 0.408101647890732 0.517828555776950 1.107798965190214 H14 H 0.440795367798307 0.520273591003189 1.194682994820049 C15 C 0.371727934796279 0.362175292085377 1.060354013010938 H15 H 0.376307471704666 0.241514582461663 1.110769172103629 C8 C -0.130026935118738 0.269546740380250 0.456891470723921 N2 N 0.470146977892970 0.959827565492308 1.135669652979101 N1 N -0.190356134448481 0.318712030223450 0.392203710576748 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2231_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.132957153862845 _cell_length_b 8.006595960764072 _cell_length_c 11.863084187144237 _cell_angle_alpha 79.305308396692283 _cell_angle_beta 86.949030057551440 _cell_angle_gamma 67.683347573763442 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C11 C 0.397026806684422 0.357141342283120 0.955678214036288 C10 C 0.519810173617428 0.277631368961917 0.869867601226168 H10A H 0.477094351350290 0.335161287673578 0.780533379703502 N2 N 0.215566873529144 0.522437321650503 0.923067011309523 O4 O 0.123451904348808 0.606774250632404 1.000033822044288 C9 C 0.694510494507268 0.119562814364313 0.900509853455577 C14 C 0.734187339377596 0.043546878041146 1.017863442574636 H14A H 0.865578029649550 -0.082856973916634 1.041971588864428 C4 C 0.817367410769788 0.274942410351821 0.645542983427841 C1 C 0.737248062683362 0.624185993675132 0.516508601792903 N1 N 0.700581795332029 0.805295168582237 0.448741716266056 C12 C 0.439323667020941 0.285017340449596 1.072160398007488 H12A H 0.338018861272133 0.351722642854081 1.135760692319485 O2 O 0.727835677346771 0.921377478048825 0.495658082721835 O3 O 0.161228568324838 0.571918846415037 0.820223771202070 C3 C 0.812720202636234 0.420512110634699 0.698354261158255 H3A H 0.846360674939474 0.394768852474566 0.789821233346937 C6 C 0.743296057861254 0.482937542200727 0.461233371033213 H6A H 0.721187643617898 0.508352987863410 0.368835221614442 C5 C 0.784892237046285 0.309357933586097 0.525825324478475 H5A H 0.791561535042904 0.197371899390053 0.483886622510032 C2 C 0.773503544472382 0.594303333825766 0.634568971530185 H2A H 0.774267725414236 0.706629487490704 0.673579734039168 C13 C 0.609485243326308 0.125732195824873 1.102713273019436 H13A H 0.643022074707335 0.063366771827332 1.192678892954805 C8 C 0.828908803387756 0.023086391368603 0.816068062986494 H8A H 0.903684315462131 -0.124555628153329 0.845509710720526 C7 C 0.871434680023286 0.086816557031572 0.708091307447094 H7A H 0.962061061459625 -0.017625321287914 0.658644139963370 O1 O 0.645202620591192 0.835213265766370 0.346648127881188 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_rz2232_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 4.010502175975904 _cell_length_b 11.726761535701749 _cell_length_c 14.895272994959088 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 94.880180019258503 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.428430487233290 0.608797187153034 0.171883863632184 N2 N 0.065724017670519 0.699557429200613 0.327293883101076 H2A H 0.135408030115271 0.656895000702223 0.269137828368342 C2 C -0.088219186013317 0.641606852484182 0.389728867163502 H2B H -0.156925940375414 0.553877307623379 0.373826513095870 N3 N 0.322405556588970 0.859863761730058 0.273335120044490 H3A H 0.378948704554300 0.814436920901068 0.218164934846064 H3B H 0.407994840839514 0.942728394656682 0.282223492564234 C3 C -0.152795713643372 0.694261861486173 0.469577468352045 C1 C -0.299563618684097 0.632535805646652 0.537819527603050 C6 C 0.164498068490032 0.810902076997621 0.337865750353122 C4 C -0.058577102329781 0.810547157548060 0.483337964689928 H4A H -0.106890795228472 0.851361318295428 0.546580096634725 N1 N -0.414721101288141 0.582501099399229 0.595368646403670 C5 C 0.094907575411390 0.867881450222250 0.418305333007123 H5A H 0.172600491185307 0.956285739581112 0.426068943268356 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_si2098_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 13.097099935250238 _cell_length_b 12.782454580223170 _cell_length_c 21.955218675711190 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.529737762737215 0.160759755759740 0.273953599422130 Cl2 Cl 0.463209421835359 0.333523156737566 0.496747570886297 O1 O 0.447021603033959 -0.102665995846518 0.419639094728083 O2 O 0.370265874853777 0.137839502231846 0.424462835474146 N1 N 0.243108601417156 0.145652848859390 0.530834386384858 N2 N 0.230758095299853 0.312147524757872 0.564056889800599 C1 C 0.220191607580799 0.247658880800104 0.517527577660184 H1 H 0.196891381088517 0.269714183182624 0.471917478934671 C2 C 0.264222296948532 0.248903214847244 0.611529212167092 C3 C 0.287181017337252 0.273892243497971 0.672114808754285 H3 H 0.280850761210188 0.353989680164968 0.688539885668605 C4 C 0.316663254174880 0.192774813465278 0.710582507514381 H4 H 0.335190292518741 0.209903922910509 0.757832719359796 C5 C 0.323971300219719 0.088814073552936 0.689816381293984 H5 H 0.347457114554057 0.027941014785009 0.721538026760228 C6 C 0.302280263520370 0.061996186601792 0.629695308331852 H6 H 0.307122026377329 -0.018338761255062 0.613284187005733 C7 C 0.272510071907323 0.143652664624512 0.591459415661684 C8 C 0.243994541799259 0.058618230462954 0.488295251210353 H81 H 0.186414933212534 0.073882308015731 0.453108362934747 H82 H 0.223372876925186 -0.013315523600546 0.512650482634412 C9 C 0.349077109532976 0.044274929547588 0.458946776925379 H9 H 0.406573219552752 0.036929504904010 0.495501460014766 C10 C 0.354182766976660 -0.051249330338938 0.420138054534847 C11 C 0.288420284591486 -0.100049162969120 0.380912226506821 H11 H 0.210017966597915 -0.077887179725055 0.371847689454189 C12 C 0.342756051806935 -0.186306318326380 0.354930870709127 H12 H 0.314401311453684 -0.242533529466200 0.322161806738438 C13 C 0.438452091371853 -0.184281358149648 0.379513097137944 H13 H 0.506748090163592 -0.230593394552848 0.372907914856784 C14 C 0.477580162749143 0.148499274392620 0.411610550212624 H141 H 0.521223322973788 0.141674801656322 0.454329439171838 H142 H 0.503328711755048 0.086471550260624 0.380646039449912 C15 C 0.496259265738184 0.253883086181833 0.383988029958625 C16 C 0.521214717955381 0.268577881435277 0.322391472178672 C17 C 0.541158309373744 0.366857457596698 0.297553383938323 H17 H 0.561043687047801 0.373918789518988 0.249669784682074 C18 C 0.536333614962864 0.454425056347769 0.335096095880838 H18 H 0.553594508125994 0.531425419353635 0.316588421476704 C19 C 0.511468353977282 0.444134569838340 0.396468539459960 H19 H 0.508883494957641 0.511657879553924 0.426498863473496 C20 C 0.492120067208448 0.344832795876368 0.419773545523689 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_sj2514_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.183100483823347 _cell_length_b 13.042427072839510 _cell_length_c 15.685347025607532 _cell_angle_alpha 105.402026610462457 _cell_angle_beta 107.664801849566373 _cell_angle_gamma 103.933922944400649 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.954052740513458 0.264576072678655 1.218634031057214 Br2 Br 1.189445584191311 0.395803836895799 0.766445892567254 Br3 Br 0.422155280667979 -0.236356178316845 0.712368787188833 Br4 Br 0.732652268375868 -0.104094929023092 0.291539183559938 N1 N 0.708564953850216 0.374284816571837 0.869842159974977 N2 N 0.224321487360224 -0.123985000028103 0.357376973967744 C1 C 0.746986181397653 0.346466828783222 0.951022409846227 C2 C 0.678282447092767 0.326933207610371 1.009375425845560 H2 H 0.579210460969456 0.332541115201294 0.996008874495681 C3 C 0.740780914344904 0.301014793183786 1.088075082291345 H3 H 0.690853465612682 0.287238000990530 1.135832303763513 C4 C 0.869252456890102 0.295062275559154 1.107172792945881 C5 C 0.938672827389458 0.312464412453858 1.049326096085137 H5 H 1.038774136260545 0.308171796303630 1.066275736115301 C6 C 0.876524690692465 0.338352119140827 0.970057792907103 C7 C 0.916974075272575 0.362975984552780 0.896682068543729 C8 C 1.031278915943049 0.366755509752121 0.876853881469896 H8 H 1.113580659513924 0.349722256759519 0.921856052980679 C9 C 1.036192131547891 0.393232850077431 0.797653785352391 C10 C 0.932132762558717 0.415798759892686 0.738061802365547 H10 H 0.940292822922797 0.435661254291062 0.676535043035678 C11 C 0.818021894131679 0.412246223760055 0.757351625331186 H11 H 0.736922654438466 0.428340790506392 0.710238658073679 C12 C 0.810813695606647 0.385695317500805 0.836685623851776 C13 C 0.590624955196239 0.404690148331937 0.834057491124830 H13A H 0.512315427729842 0.358092792014135 0.852160998117158 H13B H 0.553149440499756 0.373251628059518 0.755310957554505 C14 C 0.621830000367838 0.531423037872181 0.875168136323381 C15 C 0.650892312355024 0.600063111946996 0.824106840185903 H15 H 0.643190283150999 0.561578673282504 0.751058226286021 C16 C 0.690931532919350 0.718016838144459 0.865386724354909 H16 H 0.714428375973757 0.768297420929598 0.823517237562476 C17 C 0.701995425106634 0.771742264970250 0.958821699987924 C18 C 0.670131385505918 0.701878400676275 1.009158124959854 H18 H 0.678334400885285 0.740002207208678 1.082524908937901 C19 C 0.631474786010636 0.584409349608241 0.968506805095120 H19 H 0.611690326274254 0.533598265414400 1.011052022026765 C20 C 0.750769219860318 0.900865040510752 1.007864424773387 C21 C 0.783741319188075 0.962533390719722 0.942568536929266 H21A H 0.818503219764682 1.054652425453504 0.980882420843584 H21B H 0.694965305093189 0.939579472175714 0.876958668834488 H21C H 0.863342407096642 0.942963813881171 0.921761573520463 C22 C 0.641947749245552 0.935879654200269 1.036331346555974 H22A H 0.615180312574569 0.895136233040620 1.084016215300890 H22B H 0.550769225376589 0.912429714817853 0.972386625325232 H22C H 0.678263471425588 1.028168455818918 1.074524832247773 C23 C 0.878924610099287 0.937475842516791 1.098631933470690 H23A H 0.956383264101726 0.911002419262264 1.079474016680080 H23B H 0.859034232135584 0.899462228265661 1.149676660736264 H23C H 0.918430340254149 1.030021338578845 1.135520503404069 C24 C 0.251341654206392 -0.151643518702463 0.439002469001415 C25 C 0.172543746603831 -0.169982344161631 0.491286916663438 H25 H 0.073673901842991 -0.163185372513686 0.471280697122377 C26 C 0.223913761273636 -0.196565978784903 0.571955659636656 H26 H 0.165469344218545 -0.209481325125586 0.614846893312555 C27 C 0.351929207891941 -0.204404217189228 0.598784105814417 C28 C 0.431398739157848 -0.188114361753881 0.547140923339975 H28 H 0.530794308569482 -0.193975516656560 0.569990963961789 C29 C 0.380327153159034 -0.161497313266101 0.466057493323561 C30 C 0.432648285956185 -0.138066660906569 0.397227619110228 C31 C 0.552454260738094 -0.135203102832486 0.385919392537298 H31 H 0.629945586090338 -0.152307730308859 0.435515629470984 C32 C 0.569767410173486 -0.108537486645545 0.309457409535949 C33 C 0.472340762984105 -0.085772265624101 0.244102145382835 H33 H 0.490177698537761 -0.065523103067997 0.185129485824444 C34 C 0.352646063787812 -0.088705922464342 0.254764433116681 H34 H 0.276888982703661 -0.072306167057447 0.203211768296189 C35 C 0.333411994641404 -0.114526602028236 0.331604364083056 C36 C 0.109361630748645 -0.093682411715823 0.313708749360888 H36A H 0.023511975416256 -0.143640578954039 0.323166408965299 H36B H 0.084560590711203 -0.121653884851465 0.236099413828049 C37 C 0.136383061873160 0.032206816015758 0.356146843778674 C38 C 0.188467965339284 0.106526280820980 0.316040818823640 H38 H 0.203054827804836 0.073240526000641 0.250005369574731 C39 C 0.223311339883760 0.223626109049006 0.359575267055583 H39 H 0.264701367079775 0.278405811167520 0.326339447328973 C40 C 0.206702002996808 0.270900794233831 0.444544319548165 C41 C 0.152166094179756 0.195381096676026 0.483527122420314 H41 H 0.139692675944348 0.228731742681154 0.550516766861033 C42 C 0.117605809760940 0.078695105274888 0.440345984126169 H42 H 0.078544066674919 0.023095477404348 0.474006578350694 C43 C 0.250298993043026 0.398979221770729 0.497206160458259 C44 C 0.131745500981203 0.430526731851860 0.511879912826954 H44A H 0.090751904525027 0.386458911419669 0.552850545034098 H44B H 0.050707037788943 0.409363321833319 0.442392737163736 H44C H 0.164798758840612 0.522133536800975 0.551894714268965 C45 C 0.363732484725414 0.431659477878576 0.595830114700150 H45A H 0.329823652710503 0.386675056665504 0.638909391846807 H45B H 0.398120152293547 0.523140232046056 0.636589652064486 H45C H 0.449044183391022 0.409733182506910 0.586539051042266 C46 C 0.302646145538674 0.466960514974232 0.441731649178221 H46A H 0.332621294876756 0.558162718635848 0.481816729976893 H46B H 0.224749086834655 0.445740089118022 0.370757856608373 H46C H 0.390251126949664 0.451002380258821 0.431573165479029 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_sj2518_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.427766867520196 _cell_length_b 5.676917616184760 _cell_length_c 17.013148899049664 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 100.298538261644012 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.518710081023433 0.816194956503765 -0.142582511709870 O1 O -0.023280781630916 0.132467483089974 0.105895085046717 N9 N 0.146019391887200 0.231725712742220 -0.011022315173563 C1 C 0.053775898046197 0.303192016398822 0.113591430096874 C2 C 0.063686053118330 0.471310191506588 0.183596802930817 C3 C 0.196112725562385 0.594469988480614 0.204756514280427 C4 C 0.235061278682305 0.718955410548525 0.132598894604322 C4A C 0.219166482854601 0.554749630599139 0.063222072105081 C4B C 0.279610755239309 0.550577858575505 -0.005296227205749 C5 C 0.369166995969461 0.699444311963994 -0.033695165667035 C6 C 0.408582876856636 0.636614023968480 -0.104181202610935 C7 C 0.364559999433061 0.429985683360353 -0.146959985752905 C8 C 0.276318745109170 0.281587914565877 -0.119950510461700 C8A C 0.232831524037961 0.343992634076232 -0.049564193229099 C9A C 0.136774918656679 0.358842234511882 0.057127831238639 H2A H -0.014339228503221 0.602860832106189 0.167102680221778 H2B H 0.039299251050633 0.374370245418037 0.234706820682112 H3A H 0.271439621154918 0.462816300887739 0.226579764859083 H3B H 0.194194719331092 0.719774202205870 0.253682042245258 H4A H 0.336384674090563 0.780523195717270 0.147149786464220 H4B H 0.174262593295142 0.876610164040219 0.117185541690827 H5 H 0.405961904193888 0.857704827490653 -0.001296145119573 H7 H 0.401776244484725 0.387483210227777 -0.201068927780268 H8 H 0.242819274733269 0.120507960091323 -0.151584837334268 H9 H 0.092213987656388 0.086259607823781 -0.033297058482388 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_tk2272_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.474029834726196 _cell_length_b 8.068961224282864 _cell_length_c 9.754053338962931 _cell_angle_alpha 105.390240729272918 _cell_angle_beta 91.230345449107816 _cell_angle_gamma 113.504336486228112 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.357342087978568 1.098226323314858 0.171343948769784 O1 O 0.409774426018042 0.730549540465752 0.064233429252171 O2 O 0.163776324691501 0.482357195201365 0.109316160976692 O3 O 0.146343468459037 0.728895576288397 0.639393352222963 O4 O 0.189304134372318 1.042300740971469 0.688788322158302 O5 O 0.298155472747567 1.254094834637454 0.464396151432317 C1 C 0.294850496485981 0.968496242676586 0.312873673360441 C2 C 0.273237966956964 1.073572196722470 0.448178706784778 C3 C 0.223487300479666 0.978042022433678 0.551435035321646 C4 C 0.196142509483294 0.790107388364870 0.521390349951073 C5 C 0.212433963312492 0.685832720753612 0.389694618431104 H5 H 0.185267343508188 0.538243272760229 0.367523398098977 C6 C 0.264623888240383 0.778451367630640 0.282734120059802 C7 C 0.290183287875822 0.668176627891035 0.142124651991059 C8 C 0.180022033264878 0.362423541722536 -0.025263932600481 H8A H 0.161547395867752 0.417501286438826 -0.113099059658619 H8B H 0.059931812110953 0.223303035046412 -0.039368133468370 H8C H 0.323043310769175 0.354985352558449 -0.020511663116788 C9 C 0.151310782873164 0.889296059128215 0.751618882249579 H9A H 0.272161949689556 0.933526651887640 0.838143186851403 H9B H 0.006592030871349 0.852511958791228 0.788366075507223 C10 C 0.317446699439233 1.378112664160250 0.606891961974203 H10A H 0.175361903590921 1.338433522423328 0.647110543733652 H10B H 0.366945174554937 1.519566956959690 0.594899374681278 H10C H 0.427954831221053 1.375591401379287 0.680813759085574 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_tk2279_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 22.986014619980530 _cell_length_b 7.349302565891329 _cell_length_c 12.657492823674550 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.150098635588193 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.265390902446067 0.454030962021175 0.600631328598286 O1 O 0.452257580362365 0.283913253368005 0.910348016435245 N1 N 0.525886133981937 0.372915990951117 0.772993053990867 N2 N 0.723792381821266 0.463254120406094 0.882032153636400 N3 N 0.761932542266286 0.335033010797334 0.687549385728529 N4 N 0.608062658358913 0.458286538150142 0.928444843874774 C1 C 0.409850232056139 0.318151177388344 0.837434720531620 C2 C 0.351472012854753 0.291431265732731 0.862738959753523 H2A H 0.340449741142745 0.236246012120039 0.939584020229498 C3 C 0.307620263926976 0.332206802236582 0.789559924196868 H3A H 0.262445354397318 0.310677683870550 0.809921486387975 C4 C 0.321383124007061 0.399764981972731 0.689718431046021 C5 C 0.378828186166096 0.421602653381949 0.661415218112507 H5A H 0.389654465123233 0.470842261027193 0.583071048091640 C6 C 0.424006319087661 0.380580292783670 0.734434652296511 C7 C 0.483736718744213 0.400214530678612 0.704326781490544 H7A H 0.492354776859520 0.438877891378463 0.622286404411199 C8 C 0.584424668666351 0.372415675232708 0.747073386540111 C9 C 0.604565167412994 0.324660178282227 0.645478459278883 H9A H 0.572826012071078 0.286631421398928 0.584330512915604 C10 C 0.662837153424472 0.315580720066370 0.623642066722727 H10A H 0.678094464927837 0.273237160778789 0.546751137450717 C11 C 0.704288889786225 0.355328926862073 0.704540210503864 C12 C 0.799635869653357 0.375362162336079 0.764896135159160 C13 C 0.780237376583871 0.456921479918516 0.861782690629284 C14 C 0.685341700085075 0.407960405280915 0.806608140292882 C15 C 0.624550275166999 0.413405695011314 0.828998395809025 C16 C 0.860566068119526 0.318702434195638 0.747433147030941 C17 C 0.884116566739020 0.332031857174538 0.646354308003328 H17A H 0.858059164226569 0.395332308674086 0.583781557488288 C18 C 0.939199296011718 0.262686594814989 0.626429938192303 H18A H 0.956508904095994 0.270520032012764 0.547085635196299 C19 C 0.971339984390815 0.176531583504006 0.706660611389875 H19A H 1.013607968110747 0.117132209699340 0.690219160812131 C20 C 0.948230590652615 0.162733089591404 0.807494716358688 H20A H 0.972880263374225 0.093207761112349 0.869815013948778 C21 C 0.893456863419803 0.233975214409235 0.828109215782488 H21A H 0.875207379509781 0.219991121071766 0.906354987405144 C22 C 0.820056818845967 0.543119079586340 0.940035559786886 C23 C 0.867301869646424 0.649430505149665 0.908053017973901 H23A H 0.875494179817618 0.666488365474970 0.824227561305716 C24 C 0.902906136141345 0.735879371650080 0.982788133069062 H24A H 0.938956675799924 0.819633980880354 0.956726636394493 C25 C 0.892308530312689 0.716102376673840 1.090428487245267 H25A H 0.920927155673246 0.780980363766979 1.148655011555853 C26 C 0.845216328800741 0.611880124145456 1.122713794560681 H26A H 0.837298241978042 0.592791028232225 1.206587955245172 C27 C 0.809150721246229 0.526687674631100 1.048125809392753 H27A H 0.773470091024733 0.440974571137339 1.073405448561105 H1O1 H 0.490873996447861 0.313074676240329 0.872029090512175 H1N4 H 0.568736823773334 0.516764798682817 0.939230060415986 H2N4 H 0.640754075639474 0.505738086959232 0.976207875225441 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_tk2281_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 27.806179704760208 _cell_length_b 3.998945958625526 _cell_length_c 11.597628044699588 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.165523360116449 0.721870409786386 0.278023832193272 Cl1 Cl -0.184669134424660 -0.560341578120760 0.475973217182655 O1 O -0.040512698044420 0.093301230416488 0.512171040111143 C1 C 0.031704135216584 0.260276142000183 0.256516610462486 H1A H 0.012229089237456 0.129352586829679 0.188891995252179 C2 C 0.076423085730124 0.393791284117825 0.227679024585279 H2A H 0.089643274759580 0.372930903382668 0.139912647224826 C3 C 0.103394362455588 0.548439248667012 0.313390436368673 C4 C 0.086555868712064 0.576761851338913 0.426346165423060 H4A H 0.108333517249675 0.700626335564505 0.491298935590293 C5 C 0.042103844287870 0.441396131263453 0.453877390641937 H5A H 0.027973839176862 0.457210264470994 0.541241801579516 C6 C 0.014153759356426 0.279991037648883 0.369710275041683 C7 C -0.031854259833258 0.123627778657522 0.407491258218061 C8 C -0.066461119733463 0.007694635796265 0.319727941524211 H8A H -0.059211270907244 0.062841657168124 0.229520495422865 C9 C -0.106353228463785 -0.158960488168769 0.353344350767548 H9A H -0.109780652351505 -0.202799055992315 0.445748110639184 C10 C -0.145405729590330 -0.280041287405062 0.281805957191594 C11 C -0.184129153772997 -0.462089870103079 0.329900082879892 C12 C -0.222412674388563 -0.574641614739339 0.262805623352608 H12A H -0.250902705269031 -0.721514213411412 0.302463932781237 C13 C -0.223394240722278 -0.504059282888200 0.145236540633005 H13A H -0.253253677838307 -0.593511508587906 0.092987443298380 C14 C -0.185860665710095 -0.322876491617974 0.094972408478030 H14A H -0.186564747057466 -0.265186371840994 0.003265364926911 C15 C -0.147615575481136 -0.216589148486670 0.162369856868064 H15A H -0.118434951527243 -0.076419595640918 0.122727261361409 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_tk2284_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 9.589255701092238 _cell_length_b 10.231405497378031 _cell_length_c 20.900235429622636 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216011725722617 0.763299202419777 0.094715717453866 C2 C 0.358268997761712 0.775117299417666 0.081695388115248 H2 H 0.434264618528706 0.726424527018193 0.111897242604335 C3 C 0.399608335798312 0.851716744145330 0.030058715673352 H3 H 0.509966882359852 0.862761316403982 0.019601022583265 C4 C 0.300343548744080 0.912016271135283 -0.008779584541544 H4 H 0.333399285803059 0.968141864774727 -0.050304497166616 C5 C 0.158578718289498 0.899048433649536 0.004885981599303 H5 H 0.081821503904821 0.944941514041240 -0.026175469648557 C6 C 0.115162330573508 0.825950885137195 0.057516434531946 H6 H 0.005294636193171 0.815393287801476 0.069289177884488 C7 C 0.286157524291681 0.824455294443429 0.247074208779608 C8 C 0.263674678174069 0.915150084314486 0.305211169314670 H8 H 0.174858131718803 0.981013689017010 0.298501218701982 N1 N 0.166183966630316 0.774014276607085 0.222967790553376 H1N H 0.068021932847324 0.798103162574446 0.241073101389132 O1 O 0.014984238988488 0.636357414977799 0.154223086360250 O2 O 0.263419621057188 0.565833662453653 0.172196401501898 O3 O 0.402764057100603 0.799997708933011 0.225436474266927 Cl1 Cl 0.415045061425667 1.009200965201467 0.318783071420917 Cl2 Cl 0.225181223106956 0.814490592421973 0.373376973390018 S1 S 0.161669440005198 0.667390327965698 0.160458323579473 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_wk2085_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 5.837668991325798 _cell_length_b 7.667691468320624 _cell_length_c 25.983744581918160 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 93.271844036872494 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.052975481815210 0.383322992724691 0.438443207221586 C1 C 0.092646406290752 0.376958944595630 0.387114049297810 C2 C -0.050823384270214 0.294280036719168 0.349628158876298 H2 H -0.207477313859340 0.229129057941285 0.359658299676225 C3 C 0.009080331398699 0.294178080816577 0.298372723989063 H3 H -0.104927805944075 0.228392779014558 0.269986979979616 C4 C 0.210630048931556 0.374777731624085 0.283012858225615 C5 C 0.350108426217597 0.458952126501797 0.321679798220372 H5 H 0.506066449062867 0.525112447379140 0.311551829998930 C6 C 0.292556496863037 0.461260462010562 0.372552640297125 H6 H 0.399460408021594 0.529927212958032 0.401687265447810 C7 C 0.270973660504983 0.372724926522624 0.229415055055466 C8 C 0.458139041530134 0.446592556327514 0.208717824887420 H8 H 0.592675293629743 0.520190948537614 0.229622166400837 C9 C 0.452250677746019 0.415713906026644 0.153562429134902 C10 C 0.603853250250103 0.464034639400336 0.116263679826512 H10 H 0.756510821341267 0.540678311749735 0.126622894525970 C11 C 0.555537358611601 0.411971466249012 0.065295402402176 H11 H 0.672777766503506 0.447925068747470 0.035950228690077 C12 C 0.358392389976741 0.315034729772009 0.051385578531577 H12 H 0.324077420056658 0.274261989968226 0.011512959658014 C13 C 0.204267981921344 0.268800883893683 0.088608082132205 H13 H 0.050845803411531 0.193936452300984 0.077669218425065 C14 C 0.252404084730436 0.318392386477798 0.139430197046399 C15 C 0.124298283882649 0.285076546523887 0.186970464339259 H15A H -0.050822879157024 0.338694552814976 0.183584324247823 H15B H 0.101665831980485 0.144572690950555 0.194099810035187 C16 C -0.152798399840712 0.302257226275392 0.454585109396224 H16A H -0.159123088421610 0.332252862380052 0.495580253677462 H16B H -0.148157400553117 0.160387610191375 0.448624957560123 H16C H -0.305307959450720 0.356349748675931 0.433634928059764 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_wk2088_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 15.963394377511555 _cell_length_b 11.302595331855509 _cell_length_c 7.108913890431613 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 101.489069235434727 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224415507697797 0.267437192539619 0.352414956185727 H1A H 0.208068940454940 0.182598749143722 0.283836148888968 C2 C 0.171407703024530 0.359958436958466 0.368169829789614 H2A H 0.102863521440302 0.360748064506640 0.310656128546026 C3 C 0.293351840964325 0.438356975748768 0.522997463077422 C4 C 0.432503587640401 0.503792135552670 0.687752989307602 C5 C 0.481744052384054 0.608194261757204 0.782742320923917 H5A H 0.536102643174981 0.577023983969423 0.889901045622014 H5B H 0.442260776627978 0.666714572611811 0.851588311628641 H5C H 0.506732094869670 0.659177664748319 0.674513181587388 C6 C 0.284906127905703 0.540700840862540 1.072568967493382 H6A H 0.307637533566020 0.450438144856248 1.094924196252876 C7 C 0.327924909108538 0.642931820576990 1.129919594900745 H7A H 0.394248610204878 0.647673888166179 1.205188969607767 C8 C 0.202339490402003 0.720233737430274 0.996329716478422 C9 C 0.060205337064203 0.783515280978117 0.849127804202753 C10 C 0.003292431961495 0.888137004628813 0.789765001876249 H10A H -0.014941394148998 0.889677924415818 0.632566180041848 H10B H 0.033187251585846 0.972518621763717 0.838479275587608 H10C H -0.055054433151815 0.877761886181269 0.847351513763616 N1 N 0.210446311976491 0.457105607047187 0.465453938500355 N2 N 0.347275879113255 0.523116076714229 0.618118832833425 H2B H 0.321832780115830 0.609332686935306 0.620796401601590 N3 N 0.280931320077998 0.744997259569343 1.086668814004467 N4 N 0.142886067303781 0.807382606091762 0.936127577006976 H4A H 0.164410725285900 0.895336599087582 0.955198668282826 O1 O 0.465572177113319 0.405769071941133 0.670113533604131 O2 O 0.034935054249668 0.679593591158964 0.820463596841390 S1 S 0.328263531914690 0.300174390156867 0.462297667180537 S2 S 0.180887926124824 0.570226331998725 0.960087769787538 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_wk2089_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 x+1/2,-y,-z+1/2 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y-1/2,-z 7 -x-1/2,y,z-1/2 8 x,-y-1/2,z-1/2 _cell_length_a 19.493878662714682 _cell_length_b 5.301665088946785 _cell_length_c 18.763295898692682 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.479494998914248 0.463691221486824 0.411475936183957 N1 N 0.323314705578358 0.300073126216002 0.110257328248116 C5 C 0.364529318746421 0.456631796526138 0.224029500168332 C2 C 0.323037167152232 0.318041612060995 -0.019789177470076 H2A H 0.348382742138750 0.132598993784011 -0.019043855461053 H2B H 0.364382112363109 0.459198097521453 -0.018552862781462 C7 C 0.452564366250248 0.261514254536393 0.297747480989626 H7 H 0.490299014192656 0.112805602880908 0.304950476864063 C4 C 0.323807749938745 0.469895565176622 0.158777045386882 H4 H 0.292891120864617 0.643669719106479 0.153080889415454 C8 C 0.443555249837514 0.450613400335316 0.349311676529095 C6 C 0.412939880997021 0.265643361656573 0.236184237081015 H6 H 0.419664669917063 0.120319447775930 0.195865110392605 C3 C 0.280178563312363 0.345112785891896 0.048423700364781 H3 H 0.257217049174521 0.536622823754117 0.050087333107742 C10 C 0.356592758941280 0.645290363958486 0.276122752928021 H10 H 0.319853063929340 0.797243837101319 0.267327797210215 C1 C 0.279472220572352 0.345054064247554 -0.087143537029733 H1B H 0.258142231720686 0.537340308806360 -0.090208435307714 H1A H 0.311624404478529 0.319123302626044 -0.134663369275741 C11 C 0.530602854524246 0.274150182400769 0.424865385663541 H11A H 0.549954732607680 0.315153659722808 0.478232284667025 H11B H 0.572533295435913 0.287315857891734 0.386000817028917 H11C H 0.508348256570282 0.083707071365025 0.423350160546044 C9 C 0.395128968284751 0.642339086274651 0.338147599027310 H9 H 0.389025142384150 0.788394793814785 0.378362691414558 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_wn2269_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 7.657523381735962 _cell_length_b 15.898502415340868 _cell_length_c 15.766536103482755 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.861856656588827 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.294957410307121 0.359247650389972 0.891442928268402 Cl2 Cl 0.442984037085196 0.541966503446673 0.859313840186364 C1 C 0.780268235846498 0.051752975071053 0.996114754656563 C2 C 0.703726248160911 -0.004755485471908 1.052796145053925 H2 H 0.663291216661357 0.017500112351178 1.114536938848579 C3 C 0.678880769665037 -0.088052268730305 1.028374009898727 C4 C 0.729297471991211 -0.116043482323923 0.947278350021737 C5 C 0.807260897156719 -0.058502073979999 0.891307106423321 C6 C 0.830197542193303 0.025477018868413 0.915337737360501 H6 H 0.894862528861829 0.069399281018526 0.873583601605193 C7 C 0.817384980596974 0.137003818639666 1.023359910212388 C8 C 0.908539547208603 0.272029846615113 1.008317215919466 H8 H 1.046761352854999 0.290143502936545 1.006709211991265 C9 C 0.792097943915287 0.338631921899097 0.969376796575582 C10 C 0.617063719810695 0.320899526966278 0.950698525860603 H10 H 0.560734997814784 0.259119495588280 0.962268394457112 C11 C 0.510268346796367 0.383091908937495 0.915739287503859 C12 C 0.576950423166572 0.463831507850079 0.900194756517021 C13 C 0.751938112065759 0.481351556657461 0.918513575202592 H13 H 0.805040806073596 0.543361351914645 0.904695280880152 C14 C 0.858542455585293 0.418595121151694 0.952820542486736 H14 H 0.995160305896438 0.432205194125585 0.966857305232521 C15 C 0.917433450462892 0.294195498624745 1.164531301968094 C16 C 0.881475958778488 0.259276658078790 1.251211383395670 H16A H 1.006736582181091 0.242784572506001 1.281607371546529 H16B H 0.798007345226449 0.203569369379432 1.249418525529906 H16C H 0.822337612712316 0.308399007974347 1.290093643417985 C17 C 0.571702674554652 -0.125440906087322 1.164743158136647 H17A H 0.691834774526070 -0.106689914129619 1.198852501423324 H17B H 0.518924497782831 -0.182268129857371 1.193840059973443 H17C H 0.474569621761038 -0.074693845452359 1.167726814341102 C18 C 0.623647364736655 -0.225307635881583 0.853434544945609 H18A H 0.493564612340919 -0.196202967718191 0.850805492697835 H18B H 0.611415190646410 -0.293662364544231 0.858107748661278 H18C H 0.697650019081669 -0.208117699560941 0.797147846668792 C19 C 0.964265342802186 -0.036249627221996 0.763590005689729 H19A H 0.886681010726285 0.016161735521832 0.738162170076250 H19B H 1.007997143969874 -0.075323595902663 0.711147303998698 H19C H 1.078379449121697 -0.012034806794821 0.798754672819561 N1 N 0.798853707098340 0.166664651471379 1.099255152786697 N2 N 0.861406875539382 0.248638625683038 1.095980850608123 O1 O 0.607115428276736 -0.148095130148768 1.078881567958256 O2 O 0.714024758222047 -0.200137201231184 0.930529435917055 O3 O 0.863019821686869 -0.090581120966788 0.816344905149169 O4 O 0.885381678704768 0.192051688364763 0.965317644954379 O5 O 0.993845963523781 0.362262619669514 1.152999018177829 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_wn2271_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 12.755794562496936 _cell_length_b 4.961992647009449 _cell_length_c 29.472766538755849 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.618849989599342 1.318575790993888 0.659757256820879 C1 C 0.559369232613818 0.789064977531999 0.893112185709457 C2 C 0.640271894329802 0.979049642161787 0.896198367790662 H2 H 0.661585543011024 1.102452405231626 0.867261979730645 C3 C 0.695387263903727 1.008297385383288 0.936900617037151 C4 C 0.670614059087451 0.844968051895293 0.974453537519164 C5 C 0.585787667616654 0.663305324755751 0.971638353403035 C6 C 0.530736861255266 0.634166524287035 0.930983520171038 H6 H 0.465462719527100 0.494945902921632 0.928077590739895 C7 C 0.497977425116620 0.749171913100664 0.850689385119023 C8 C 0.529197157283842 0.922221875783277 0.736256125131799 H8 H 0.607274687322365 1.014076549535542 0.736602918328612 C9 C 0.471299255465819 0.920749892764869 0.693632163262342 C10 C 0.500656730161365 1.080569293755355 0.656295455446515 C11 C 0.445094632078576 1.076236160906122 0.615623516595147 H11 H 0.467709259147475 1.206515957191623 0.587573353824753 C12 C 0.358988381284552 0.905290622251410 0.611239777525942 H12 H 0.317209356883420 0.900748310777548 0.579057922199696 C13 C 0.327661734344128 0.744599984920820 0.647769281425307 H13 H 0.260972995242554 0.609121467771896 0.644413711749828 C14 C 0.382441034409458 0.754505616245497 0.688360135093355 H14 H 0.358578531141723 0.632402762155866 0.717243542743605 C15 C 0.801880737782343 1.362607647125121 0.906524349280630 H15A H 0.836650612313020 1.244356506970773 0.878932048206189 H15B H 0.859759358057633 1.503027743644046 0.920156597097527 H15C H 0.733896822480705 1.477252008296046 0.894434221176623 C16 C 0.785830576714863 0.653609296933985 1.029485499460423 H16A H 0.738923588711618 0.469032909188578 1.029961922940640 H16B H 0.812140222302404 0.704274172798115 1.063786782849651 H16C H 0.853871869005515 0.626425617461673 1.007110239773359 C17 C 0.481421565708013 0.330377559001204 1.009528364464739 H17A H 0.405809868547480 0.417147274883076 0.999678948870066 H17B H 0.477082897201657 0.250953110832688 1.044072486356209 H17C H 0.502248157964348 0.167507086010761 0.985956695424861 C18 C 0.273263875705573 0.230518827623380 0.779826639088825 H18A H 0.327423805472396 0.227546962186340 0.750833430013343 H18B H 0.199108654403746 0.138318538165883 0.769137119032579 H18C H 0.307092494010948 0.106982556822318 0.807056221450906 N2 N 0.487282219702125 0.820086766672293 0.772310308923261 N1 N 0.544455687182578 0.831582249660135 0.811161774066778 H1A H 0.622197700428906 0.897692131263210 0.809820861242626 O1 O 0.773846048413880 1.189163386475502 0.943680620816256 O2 O 0.724802272751094 0.881955397463711 1.014148629980420 O3 O 0.563005604382353 0.529881829162063 1.010841189065099 O4 O 0.408248578836647 0.648036304123390 0.851627365061615 O5 O 0.251881379461723 0.500584480149316 0.794476659416985 H5 H 0.315003482869656 0.572028870295542 0.810403013569340 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_wn2272_P212121_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.228513534322524 _cell_length_b 10.485025393129938 _cell_length_c 34.474791506780832 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1_0 O 1.142606573418183 0.877628600934169 1.135561815222940 C1_0 C 1.084917315364402 0.796990946264757 1.104003064827740 C8_0 C 0.954882761929482 0.910242829509267 1.157977273944848 O2_0 O 0.999025879795356 0.679876486588159 1.117195622017404 H1_0 H 0.958562563824808 0.846552413871377 1.086883641335776 C2_0 C 1.279889180748015 0.771975389339385 1.079229676978856 H8A_0 H 0.844753595860110 0.968033896174917 1.139987288909984 H8B_0 H 1.012697520389095 0.969396314433214 1.182022241993880 C10_0 C 0.836841155259405 0.790919978442201 1.172728358361928 C9_0 C 0.802155612085378 0.701023483833648 1.138112979247927 C3_0 C 1.404791934653954 0.873887692759467 1.065806250307204 C7_0 C 1.333054731201293 0.647678415727873 1.068267390150576 C11_0 C 0.616254536764220 0.828757829374339 1.188620576057224 C12_0 C 0.972873385621315 0.725259569917990 1.204087988263930 H9A_0 H 0.748278052352074 0.606751267904294 1.147587838244364 H9B_0 H 0.681459808346757 0.741306017341100 1.118159698823439 H3_0 H 1.367502070454951 0.970903287861296 1.074875699034999 C4_0 C 1.578198726657444 0.850670216814717 1.041132357136777 C6_0 C 1.508026885879342 0.624838362828072 1.043986550243593 H7_0 H 1.236147033228615 0.569352617803516 1.079166632998568 O3_0 O 0.638250335740874 0.914131426679881 1.220851832757851 H11A_0 H 0.520272927333380 0.874712562846598 1.165796133923452 H11B_0 H 0.529605709550832 0.742075102829354 1.197740719999864 O4_0 O 0.861048676003910 0.618126977116551 1.220448556660245 H12A_0 H 1.124543945425829 0.692338236273259 1.191309510118766 H12B_0 H 1.011865322129861 0.794390148716891 1.227065922545473 H4_0 H 1.672465109774149 0.930189803087101 1.030107152061451 C5_0 C 1.630822450038742 0.726284331584081 1.030131911618091 H6_0 H 1.548563055307985 0.527379695152789 1.035852061415512 H4O_4 H 0.528754816890846 0.985348274254429 1.219267315328799 H4O_0 H 0.959924881097270 0.542032775218738 1.219364072411911 H5_0 H 1.766649948273522 0.709110808771637 1.010971593079910 H9A_4 H 1.242308899663942 1.108003446486291 1.146213888679244 C9_4 C 1.300667206693744 1.202216643637633 1.137635258672102 O2_4 O 1.496881473945952 1.179849315122863 1.116602894219065 H9B_4 H 1.182662572476348 1.246634994856277 1.117987504904562 C10_4 C 1.339203036709597 1.288534400710976 1.173016094564362 C1_4 C 1.586336068507851 1.296814116873488 1.104115388077183 C8_4 C 1.461211261541244 1.407605879637735 1.159041490560778 C11_4 C 1.120233650105676 1.328778209583587 1.189400157088997 C12_4 C 1.474032422599534 1.217448876942051 1.203586076781306 O1_4 O 1.647059757720300 1.374447701764078 1.136202840932277 H1_4 H 1.461371755085239 1.349050677567615 1.087410196504015 C2_4 C 1.780453710942006 1.271677478992893 1.079149212371135 H8A_4 H 1.352679779511547 1.468425133697074 1.141678790204890 H8B_4 H 1.521830531667638 1.464272650514174 1.183410601751227 O3_4 O 1.134615472694190 1.433325505495025 1.216057774297282 H11A_4 H 1.014735965439733 1.361125403928446 1.165865608733050 H11B_4 H 1.041918786721780 1.245999977182469 1.203185941776266 O4_4 O 1.371457185709526 1.101874859695414 1.216251219701774 H12A_4 H 1.628837692692628 1.190520659299417 1.190771769828574 H12B_4 H 1.505483442282177 1.280266863382277 1.228505622081388 C3_4 C 1.905634076137675 1.373584016966453 1.065801799934296 C7_4 C 1.833106066497948 1.147439011204402 1.068075015207177 H3O_4 H 1.220209262141627 1.413191630446915 1.240013582995464 H4O_6 H 1.282119399951833 1.116735166860880 1.240223919026632 H3_4 H 1.868637547094862 1.470575455104328 1.074941601713988 C4_4 C 2.079098041681422 1.350385394448509 1.041142021833261 C6_4 C 2.008129069995255 1.124597585195898 1.043809189586364 H7_4 H 1.735772612459241 1.069147972228078 1.078868234266049 H4_4 H 2.173695431267284 1.429889500175975 1.030199859292131 C5_4 C 2.131409697489012 1.226013132854458 1.030077258457859 H6_4 H 2.048334671476196 1.027162091818280 1.035599060928794 H5_4 H 2.267370922244859 1.208832653666967 1.010951156074777 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ww2121_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 -x-1/2,y-1/2,z 8 x,-y-1/2,z-1/2 _cell_length_a 31.670317952820920 _cell_length_b 8.636756804974363 _cell_length_c 8.317323057173009 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058903260497761 0.355513653778998 0.226096742065229 C2 C 0.131552276447971 0.276232037804907 0.288844251077695 C3 C 0.015704161240218 0.366905279291276 0.284758749487055 C4 C -0.018852047878913 0.439894646005775 0.219693245338544 H4 H -0.020283146001534 0.501736205321938 0.106605025994599 C5 C -0.052871147273999 0.416667099517945 0.328532822156483 H5 H -0.085004131846499 0.459073980298713 0.314489384759177 C6 C -0.036926369556020 0.331286471489850 0.452953901514017 H6 H -0.050249867449375 0.283260781991255 0.561784260257632 C7 C 0.133230157693873 0.564869537511828 0.286529199384779 H7A H 0.101540840541213 0.552188605970729 0.335562591222336 H7B H 0.130314669251060 0.619713401444087 0.167684313802642 C8 C 0.160074242471996 0.663304281361846 0.400396290060236 H8A H 0.157939102060727 0.613038455004172 0.521787254386121 H8B H 0.146163792193702 0.779892015161752 0.404835690583230 C9 C 0.206207552678684 0.669971092156059 0.347669904953553 H9A H 0.208734110513088 0.734911664327611 0.234004510588515 H9B H 0.225234981872660 0.733117652622778 0.436474759849794 C10 C 0.223461746680049 0.506327725664175 0.323850291297662 H10A H 0.255939791649577 0.509992869193113 0.277583228289078 H10B H 0.224350981183425 0.445490962426131 0.440163894705757 C11 C 0.195783758601009 0.414498796733924 0.207614296488595 H11A H 0.195723425161420 0.468025869032587 0.087274669587371 H11B H 0.206351524115859 0.294535100397249 0.195211926663085 N1 N 0.088068846001587 0.287167174352734 0.326214472675806 H1 H 0.078190168243167 0.216563212864857 0.419461922062789 N2 N 0.151791677541932 0.410610756492096 0.263010111078084 O1 O 0.068430878590616 0.410425514204633 0.092022581761249 O2 O 0.004854102720824 0.300622380334870 0.429751433992302 S1 S 0.154036593998903 0.100079279043327 0.284887619641808 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_ww2122_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 4.506963545046475 _cell_length_b 7.642483319115929 _cell_length_c 22.881120355608509 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 92.655427600527290 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Br1 Br 0.565233736206398 0.877791293145433 0.158768614176109 N1 N -0.272571220531092 0.246479806569690 0.059495387564988 O1 O -0.474298199777202 0.240575312384552 0.010521269689290 C1 C -0.611527208645295 0.070825346786774 0.007168837005160 H1A H -0.781233067402937 0.082756059299561 -0.028416598622056 H1B H -0.717538421574302 0.041913448447765 0.048340489226271 C2 C -0.157723107875234 0.400092364818216 0.065221101827267 H2 H -0.224156104468969 0.505532398851277 0.034856288589094 C3 C 0.060858764216438 0.438648713828920 0.112402538319475 C4 C 0.187475299053514 0.606401077558131 0.114068333280448 H4 H 0.125194275614927 0.701528458103008 0.080389627765283 C5 C 0.395882542677653 0.648832184331512 0.158527658490135 C6 C 0.483407623201059 0.529150172559774 0.201735139245934 H6 H 0.648372520427974 0.563413301196485 0.235975640983500 C7 C 0.357286158597950 0.361881706730228 0.199658937368198 H7 H 0.423884253906952 0.267201779630189 0.233325462044052 C8 C 0.149091188795044 0.316166963314188 0.155677633786884 H8 H 0.053278746822744 0.185554063085083 0.154279953496704 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_xu2424_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 19.785064706821878 _cell_length_b 11.161307089346426 _cell_length_c 16.642944796369239 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 91.921132206624591 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.101140471960313 0.512187648519519 0.895654468574384 O1A O 0.214844037394472 0.836781415042129 0.783675675394870 O1B O 0.269877547395568 0.820792235120317 0.666322849074864 O2A O 0.127394023091508 0.583103785135506 0.689136898939313 O2B O 0.114427279720135 0.641122452324946 0.557982566075954 O3A O 0.017454649595322 0.750240496126132 0.692358965853891 O3B O 0.047579588149855 0.926412326501401 0.634490364436232 O7 O 0.139154428242984 0.508240266295106 1.074230107554451 H7A H 0.096121261440962 0.525093388189678 1.101516176027706 O11A O 0.334809798720174 0.722021281394222 0.832075764888158 O11B O 0.441609004293897 0.736812141548859 0.886580200094169 O13A O 0.297589389061388 0.468498598175978 0.809598010756695 O13B O 0.254858136162100 0.280338666582613 0.795380772187947 O19 O -0.028165209823273 0.545577108434607 0.846473889961320 C1 C 0.196433507095775 0.710724062726193 0.775031854553339 H1 H 0.239187599213741 0.663002943481634 0.750247345380977 C2 C 0.137073907298916 0.706461918473225 0.713787968708397 H2 H 0.150199154937648 0.757669797036181 0.660405644624775 C3 C 0.074041353250173 0.761131538814221 0.749347517108155 H3 H 0.085557405241419 0.856933888498229 0.757012299261149 C4 C 0.052448124334294 0.710102777381280 0.830141648108072 C5 C 0.113319862686549 0.711962760862503 0.891820060180527 H5 H 0.119859531777879 0.801766559988130 0.917800971594759 C6 C 0.098295524796141 0.613130876913387 0.952815512146812 H6 H 0.047586054231659 0.617762556674333 0.977241246076748 C7 C 0.152185575972831 0.604540670137802 1.021147457324875 H7 H 0.152637550507657 0.690530917615559 1.054420695381971 C8 C 0.222744648470926 0.586769157443802 0.986716273165122 C9 C 0.237269602214458 0.689335453690043 0.925575491927905 H9 H 0.227538618625430 0.778346070121771 0.950593821438828 C10 C 0.181206407731040 0.663597518201841 0.858594497108114 C11 C 0.314541488605822 0.681887707213538 0.910808663755593 H11 H 0.339405731101851 0.743450460477046 0.953826876939321 C12 C 0.342157976577955 0.555109723561409 0.930644595637534 H12 H 0.392627971229616 0.543967120016680 0.906926187505588 C13 C 0.294195501167803 0.459208676409263 0.896696772714855 H13 H 0.312082962689056 0.369348453740452 0.913673254985083 C14 C 0.221867094793204 0.479383771278600 0.927338155479692 H14 H 0.204378964973293 0.396737709971212 0.955319072255771 C15 C 0.275784005219197 0.571263426137568 1.054945566502662 H15A H 0.275869729926979 0.649603346136302 1.095050089848232 H15B H 0.260867086457648 0.494833800433364 1.091853825509813 C16 C 0.344629945103139 0.550787708039997 1.021157905345583 C17 C 0.402113796131566 0.541816364091707 1.065146597725954 H17A H 0.450866278792343 0.533910632279943 1.037236770735134 H17B H 0.402313979621691 0.546665009019845 1.130594040976922 C18 C -0.005189486497853 0.787678633624774 0.861399927020069 H18A H -0.050758918475208 0.778604498363296 0.822687874903416 H18B H 0.010142902968017 0.882060708426599 0.863151291262943 H18C H -0.018482138446528 0.761086139269775 0.922234211462620 C19 C 0.027868996249617 0.578012432125447 0.819992826842113 H19 H 0.047268243535631 0.530382501113606 0.767707738560063 C20 C 0.169828474110330 0.523393713970260 0.863182091254719 H20 H 0.171352320893286 0.476707148867168 0.805665626873578 C21 C 0.078120974327018 0.392959471439101 0.918707444310018 H21A H 0.022781995873828 0.393668415753388 0.919162707620134 H21B H 0.097881729922252 0.365573077922461 0.978052376291840 H21C H 0.093420484193125 0.328245392579011 0.873194210247565 C22 C 0.276965427056885 1.005720673466514 0.742004565673814 H22A H 0.306733663054184 1.038606187212442 0.692485920442901 H22B H 0.307637780880270 1.008341943833106 0.798320281532301 H22C H 0.233633965280016 1.064882976559401 0.750751131807135 C23 C 0.254712082692458 0.880334571171535 0.724755566258957 C24 C 0.096677310619380 0.396731811566881 0.511701108505643 H24 H 0.100338740986611 0.463827918593241 0.464612342560516 C25 C 0.085749262594985 0.276700171937221 0.493134975130301 H25 H 0.079967161601322 0.249124532175478 0.430581827186548 C26 C 0.081346581381625 0.191886419064463 0.554486345626580 H26 H 0.071949221263938 0.097854175332997 0.540861991013971 C27 C 0.088373203497645 0.227487527283653 0.634727307233672 H27 H 0.085153097879785 0.160616280977877 0.682106448522844 C28 C 0.099459462239079 0.347568562775554 0.653670413167915 H28 H 0.105168451229068 0.375066989879145 0.716166177509258 C29 C 0.103509212712430 0.433055434495300 0.592222713766443 C30 C 0.115266516252075 0.561975546649258 0.608742539478300 C31 C -0.050741379141539 0.816960132430295 0.582959927586921 H31A H -0.046961595323751 0.729631936819811 0.553393601584331 H31B H -0.056215336261795 0.887249146262290 0.537670527363295 H31C H -0.096287256422628 0.813968742913396 0.618679938306389 C32 C 0.009678653025059 0.839987078444274 0.636840973204072 C33 C 0.421954354653428 0.794266254369305 0.748312258364751 H33A H 0.466946674559680 0.745792320249926 0.729646395552218 H33B H 0.436383826488784 0.888811609225631 0.756503663238072 H33C H 0.381164570674732 0.786809092304886 0.702763166739016 C34 C 0.402408032064820 0.748714128312496 0.828884286805685 C35 C 0.266423760906924 0.301519246870730 0.623685998906753 H35 H 0.251019709733927 0.215255756753338 0.647181512722828 C36 C 0.270023631942347 0.320488772941565 0.541325594961690 H36 H 0.259120868547219 0.248216255348886 0.499112550245295 C37 C 0.288009940778728 0.433087245957647 0.512373925509166 H37 H 0.289936399316021 0.447414365026699 0.447836944598881 C38 C 0.303612347742583 0.525970841418566 0.565965682542744 H38 H 0.317767643323230 0.613728699832303 0.543709191239740 C39 C 0.301815550011307 0.506748294823792 0.648447021448394 H39 H 0.315010053144826 0.578831646008832 0.689935323359123 C40 C 0.282457495929045 0.394459544094056 0.677872289872667 C41 C 0.276676203396105 0.372269846904280 0.765134145028104 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_xu2431_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.359958001595807 _cell_length_b 10.419935183454209 _cell_length_c 20.774920852504067 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.235277763250009 0.639316242058078 0.137930957487043 S2 S 0.140300489992302 0.851034850619308 0.054658285552407 N1 N 0.202331865630090 0.610102225013179 0.010842135525719 N2 N 0.164673153413731 0.655306806632423 -0.050732782212266 N3 N 0.253368185497463 0.799159469812370 -0.129892893155278 N4 N 0.320922771272777 1.018099745912385 -0.103750063532658 N5 N 0.324093017536320 0.942056332951515 -0.208917390817670 C1 C 0.194274420813414 0.686904059513945 0.058999253039325 C2 C 0.211942218169535 0.779033852116663 -0.069032627101217 C3 C 0.298478782163287 0.919835577343530 -0.145473119035176 C4 C 0.283926195366030 0.995165106095160 -0.041865234808161 C5 C 0.220350711358653 0.877080163373506 -0.022489871809138 C6 C 0.244249397759916 0.465044106147930 0.131342017567547 H6A H 0.226629362418247 0.433129318424476 0.181212633097260 H6B H 0.139431164026415 0.435587532581370 0.103190700020507 C7 C 0.400438816892235 0.413947928577067 0.104158986758047 H7A H 0.397709826751958 0.308659671059794 0.102985649074120 H7B H 0.502640642366116 0.442746087530527 0.133831242885723 H7C H 0.420170148777622 0.449394760819454 0.055184991540532 C8 C 0.146146034479164 0.555935278536958 -0.097312074526803 C9 C 0.054488226598931 0.578958951159865 -0.152620874998890 H9A H -0.001690427003987 0.672053093907759 -0.159321974883799 C10 C 0.036075016286914 0.482464691547095 -0.198347725549190 H10A H -0.034803013260909 0.500951839321427 -0.241376620111470 C11 C 0.105040152464346 0.361657908427548 -0.188897259315610 H11A H 0.088992541312216 0.286380321487698 -0.224703919370077 C12 C 0.193016897528577 0.338019481281489 -0.133081885917412 H12A H 0.245929906158112 0.243575030889984 -0.124959865640635 C13 C 0.214297526456746 0.434848509907678 -0.087516170471178 H13A H 0.283352863239870 0.417610383233109 -0.044058592006514 C14 C 0.391231696058142 1.061294742073468 -0.234534094711320 H14A H 0.460042747713475 1.110257229880437 -0.197098024161370 H14B H 0.295156078216525 1.127151910860253 -0.249841588979295 C15 C 0.489207315322886 1.015603925028506 -0.292287300148731 H15A H 0.607601924043876 0.982555237444023 -0.276444851357837 H15B H 0.508277801703523 1.090842750290304 -0.328215900116158 C16 C 0.391077083277999 0.901715888668328 -0.317332460082040 H16A H 0.289407640283173 0.936576190981463 -0.345868822381953 H16B H 0.461188051138144 0.836317009035550 -0.347489757245121 C17 C 0.331265022860955 0.836616544406640 -0.255783978282172 H17A H 0.213975247906269 0.790713253933838 -0.261424765213993 H17B H 0.414539574016378 0.763131356090881 -0.238122544844508 C18 C 0.307097740635155 1.103283786008402 0.004784480158762 H18A H 0.396468212500023 1.170190475214425 -0.014119572918996 H18B H 0.346054568618696 1.067729766261195 0.051941170885293 H18C H 0.194981610476420 1.156762208574495 0.011910915952856 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_xu2434_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _cell_length_a 7.727469809585861 _cell_length_b 15.405437518048949 _cell_length_c 10.467155134976014 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 100.962548701210125 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S S 0.709846227417468 -0.007269484319455 0.398397568942911 N1 N 0.947212396380173 0.121422255954888 0.475797313344636 H1N H 1.051473221097492 0.081045675175307 0.516024108619631 N2 N 0.972907917029629 0.209160858010150 0.473203232341240 N3 N 0.700363576698684 0.173955529071797 0.378004925692870 N4 N 0.535248543409373 0.195225427715771 0.312470634898450 C1 C 0.784224229453735 0.095495508916562 0.418126022729104 C2 C 0.821815391377726 0.240442255068582 0.413230674217651 C3 C 0.778579641694233 0.333165332393641 0.386037945510354 H3A H 0.665535980332681 0.349712154143593 0.431401095802310 H3B H 0.731049917851874 0.340751364814971 0.280683993906668 C4 C 0.934228309642797 0.393006199212931 0.434001496623189 H4A H 0.976140441231783 0.388953920092141 0.539908673248236 H4B H 0.897693977649756 0.460131181282490 0.407081669352243 H4C H 1.047188927200207 0.375776100195135 0.389639215053566 C5 C 0.411625307780676 0.137329564473609 0.295209905990653 H5 H 0.435607297833943 0.070875692664051 0.330468739851783 C6 C 0.235409146995161 0.161358336906124 0.227585095531574 C7 C 0.106144956917763 0.096161032913023 0.191365967892317 C8 C -0.061724245554587 0.121707671772940 0.126701464789808 H8 H -0.162266788445062 0.071970876458402 0.099119077550547 C9 C -0.103155047174006 0.208531792613092 0.097924924188669 H9 H -0.235416382333388 0.226696868825711 0.048570851278102 C10 C 0.025462699203476 0.272406318192400 0.134406877630845 H10 H -0.005507498031697 0.340474192470110 0.112764264056602 C11 C 0.192732621858924 0.248914368192282 0.198589950222600 H11 H 0.294435469635692 0.297644222866732 0.228218353550793 C12 C 0.145162832520963 0.001635192349886 0.219682133985862 H12A H 0.246729448101201 -0.022803900063999 0.168291761759404 H12B H 0.026209515092775 -0.037551273035405 0.189569973767798 H12C H 0.194006299537826 -0.009663586723214 0.324090894174839 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_xu2436_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.665447796618295 _cell_length_b 18.220954796229471 _cell_length_c 15.457380914426109 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 95.737542507444999 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F F 1.322175566604317 0.121459953436622 1.094122038580621 O O 0.897199585979849 0.132543423912454 0.844885306464646 N1 N 0.836267857129525 0.196697585494335 0.677666485436024 N2 N 0.985886978977134 0.207053952542093 0.610700541676905 C1 C 0.942115835831402 0.213961801271155 0.684353409328201 H1 H 0.983051641220088 0.230659456614491 0.746205462718715 C2 C 0.903917191012964 0.183038977310227 0.550964956511112 C3 C 0.903737067582926 0.166339658138653 0.462575131356483 H3 H 0.975511299059540 0.171523984602374 0.429786816483881 C4 C 0.808859136818274 0.142384378151401 0.418346635870689 H4 H 0.806677984861422 0.128300554534349 0.349792872532319 C5 C 0.715541386555960 0.135435317475943 0.460247451358010 H5 H 0.642961299018164 0.117135668819345 0.422877022557277 C6 C 0.713960782917847 0.151951531007288 0.548062448657420 H6 H 0.641619816839337 0.148075030591765 0.580352112020123 C7 C 0.809291527206589 0.175734739668782 0.592142726707347 C8 C 0.768750721032790 0.193037946790674 0.748379601351334 H81 H 0.782394628992056 0.241825021188177 0.789687340551872 H82 H 0.685718324703225 0.193881278845254 0.720289780509725 C9 C 0.790820329030436 0.124407919029264 0.804788934968554 H9 H 0.786194200011457 0.075461994383630 0.762153693183942 C10 C 0.709908099834656 0.117242662788112 0.870100416154918 C11 C 0.629159978371857 0.064850836838690 0.858249991486955 H11 H 0.626386935437119 0.027154479652507 0.803370318926424 C12 C 0.551850216794220 0.060400035483174 0.916272695165689 H12 H 0.488861333216504 0.019835488399655 0.905622173640432 C13 C 0.555321239333403 0.107849129957657 0.987336116508543 H13 H 0.494859214930907 0.104766186742272 1.032574695978495 C14 C 0.636463397808348 0.159828920094896 1.000051556024236 H14 H 0.639440304533341 0.197048585892760 1.055340812802838 C15 C 0.713243720415574 0.164678183926032 0.941685597143462 H15 H 0.776358321337819 0.205315387212616 0.951626464190202 C16 C 0.936414291476148 0.066535271086061 0.888158278449053 H161 H 0.945732727783319 0.023296718221446 0.839734606316951 H162 H 0.877856352271656 0.047074842528084 0.931063691287960 C17 C 1.040084790121214 0.082238686363117 0.940700391347617 C18 C 1.046962681562039 0.138109828721092 1.003321640008100 H18 H 0.977942801642997 0.171877490359511 1.012009897610473 C19 C 1.141455927349186 0.151642469444559 1.055031391865913 H19 H 1.146270960081865 0.195010959944914 1.103624557280796 C20 C 1.229051675648315 0.108320370926343 1.043036550247849 C21 C 1.226071169346007 0.052688272230740 0.981622186287154 H21 H 1.296047370918094 0.019601588277226 0.974289863313416 C22 C 1.130420646815533 0.040213274708508 0.930564243060411 H22 H 1.126797622670710 -0.003747408723830 0.882729124748513 F' F 0.722186924707243 0.073884436554925 0.185850455593295 O' O 0.354446894610413 0.099926587432184 0.426295494423015 N1' N 0.327261526570962 0.191773021606029 0.574881399386661 N2' N 0.490425178682613 0.213990103310352 0.642647148082568 C1' C 0.432396025820435 0.206277205618900 0.567256318483772 H1A H 0.461835052852734 0.209941238589460 0.503879320118148 C2' C 0.419504764579586 0.203833692385050 0.704720072178575 C3' C 0.436417714444561 0.204072998261557 0.795592963479477 H3A H 0.515303257197407 0.212774890585391 0.828845316728378 C4' C 0.349445512241162 0.191446812032007 0.841873159847386 H4A H 0.361160891767906 0.189215054850298 0.912537464111770 C5' C 0.247074239286129 0.179628528769859 0.799650774791245 H5A H 0.181324777691893 0.169644733134336 0.838460933882821 C6' C 0.228525067286399 0.178635590234492 0.709247695095193 H6A H 0.149367853251699 0.170182702774914 0.676240676340195 C7' C 0.316429560097845 0.190334386550763 0.663260715315408 C8' C 0.244896603646508 0.173954343605367 0.505466734546518 H8A H 0.246518235194359 0.214377386273057 0.453013890927126 H8B H 0.167889073916894 0.178537962627272 0.531681182803529 C9' C 0.257951143724414 0.097029578906105 0.467705683687914 H9A H 0.266622560383498 0.056536139569685 0.521219969927168 C10' C 0.162836519989077 0.076107855873290 0.405474473819854 C11' C 0.101279596748682 0.015366899805943 0.423613626954859 H11A H 0.124021731620626 -0.017719459782182 0.481225905610609 C12' C 0.011145294919329 -0.003189657358042 0.368638641142420 H12A H -0.035770196734861 -0.050794672213207 0.383462236647058 C13' C -0.018141924686783 0.039112557266440 0.295044443659731 H13A H -0.089721077860380 0.025586818361471 0.253179868749661 C14' C 0.044353588639827 0.098874379225251 0.275166024861570 H14A H 0.022676589957082 0.130927872252936 0.216589031266419 C15' C 0.134774316751274 0.117242658527800 0.329895879695713 H15A H 0.183968664238691 0.163416414983841 0.313723377410202 C16' C 0.386978313325469 0.030352206536975 0.395306694858655 H16A H 0.318896241363422 0.003562054789472 0.357441378235852 H16B H 0.411822893452982 -0.006306410387806 0.450478009026405 C17' C 0.476241938897165 0.042086399165821 0.339571277031011 C18' C 0.479634717822917 0.105261135469126 0.288355016308777 H18A H 0.418104611524079 0.146684639126475 0.290062246080546 C19' C 0.562003631637299 0.116604725329863 0.236298645908082 H19A H 0.565278770264970 0.166242191705808 0.197366787719784 C20' C 0.639529073938174 0.062887366296110 0.235799430660707 C21' C 0.638014948364578 -0.001244725435589 0.283988480628433 H21A H 0.699474296205091 -0.042510552903107 0.280313433848219 C22' C 0.555734645039096 -0.010916971926450 0.336564281808755 H22A H 0.553238696873976 -0.060646419273575 0.375460573704776 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_xu2439_mi _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x-1/2,y,-z-1/2 7 x,-y-1/2,z-1/2 8 -x-1/2,y-1/2,z _cell_length_a 9.279559701194458 _cell_length_b 8.272780673412520 _cell_length_c 23.966710278913787 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 90.000000000000000 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O O 0.277235687646811 0.102213380715464 0.465651349512039 N1 N 0.087050363674783 0.251643345070365 0.535746212254006 N2 N 0.043685891695799 0.125265797010296 0.567814061262929 N3 N 0.156877510749851 0.314471806443108 0.620710975506905 C1 C 0.087838640645572 0.169138753477606 0.618466780797492 H1 H 0.069521060270401 0.092746391803491 0.654535093505595 C2 C 0.154710901021942 0.362808688352837 0.567649621136639 H2 H 0.200155395801464 0.472792328438570 0.550306779723068 C3 C 0.059121206155449 0.255002627879411 0.476554928241378 H31 H -0.046768661035834 0.200591808811567 0.469085469067768 H32 H 0.056450273788734 0.381737285270426 0.463098325299968 C4 C 0.173135499372978 0.165770953479987 0.442492967589845 C5 C 0.153213731917286 0.162721991878750 0.381173320809783 C6 C 0.257847835022732 0.085814116623775 0.348299521833246 H6 H 0.351963228099662 0.034303295405659 0.368605694932849 C7 C 0.240469005652591 0.074958822772276 0.290868713796237 H7 H 0.321135500355013 0.012762825651648 0.265885192700115 C8 C 0.119741084007215 0.143454378647763 0.265127968138855 H8 H 0.108528447090082 0.135545185590250 0.219900648002237 C9 C 0.016024603434127 0.222263272927641 0.297484450365513 H9 H -0.078459209938462 0.275656179610810 0.277896896511779 C10 C 0.031982935712550 0.231178944696293 0.355195782158062 H10 H -0.052275884749815 0.289676485083048 0.379401189149615 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_xu2445_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z+1/2 5 -x,-y,-z 6 x,-y,z-1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z-1/2 _cell_length_a 39.510814134453874 _cell_length_b 9.600211268859582 _cell_length_c 23.053549273960005 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 113.993212604946990 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F -0.001055945722824 0.423138853409457 0.644417862649198 F2 F 0.019292401766109 0.617911000592605 0.697147450525049 F3 F -0.028182060883356 0.622036723926493 0.604719220915199 O O 0.107673967544066 0.784450544186972 0.497185602532348 N1 N 0.157886336424585 1.023204365594138 0.528614956752512 N2 N 0.169704457749108 1.116411154607712 0.624591009900644 C1 C 0.143926545810986 1.080768499677467 0.568729955993372 H1 H 0.114325245245031 1.094165478181493 0.555009149170322 C2 C 0.202942222529347 1.079410907489691 0.621576159376016 C3 C 0.239381441083732 1.090806381249207 0.667158706504247 H3 H 0.245323350067760 1.134447531566146 0.713880769706330 C4 C 0.267605071925138 1.044258862496720 0.650540417942868 H4 H 0.296177656682346 1.052255031549068 0.684910041251547 C5 C 0.260245128661044 0.988125729928284 0.590176389829069 H5 H 0.283239220800275 0.955220165923758 0.578978347873495 C6 C 0.224204793577035 0.975227525210379 0.544249779139976 H6 H 0.218742029913567 0.931163078796100 0.497825003289431 C7 C 0.195993583571914 1.021075581452899 0.561245783981268 C8 C 0.137364569324796 0.965375479340366 0.466055756212694 H8A H 0.151824447603064 0.991809726191298 0.435774543535088 H8B H 0.109960243262256 1.014527477108150 0.445361210688947 C9 C 0.132761559700477 0.806841104647565 0.467703417232092 H9 H 0.159962821571915 0.760874665071171 0.497670996934295 C10 C 0.119787592922046 0.746406866188571 0.401337377751287 C11 C 0.146064020360523 0.715680576614325 0.376859944990310 H11 H 0.175464257929643 0.730265151659049 0.406468066368556 C12 C 0.134939941079315 0.667864968775740 0.314742765960008 H12 H 0.155786630621889 0.646760604287980 0.296223395477996 C13 C 0.097347062690432 0.648419730462551 0.276624370453235 H13 H 0.088526676560360 0.611353948394271 0.228017833091466 C14 C 0.071044007207501 0.677536126044590 0.300953549958073 H14 H 0.041721833831120 0.662221839646370 0.271523470845571 C15 C 0.082181434250461 0.726903129200935 0.362965736819919 H15 H 0.061597797469786 0.749864691130369 0.381779672671988 C16 C 0.107050409794201 0.643121805073471 0.515753552884044 H16A H 0.135190739088169 0.611476320232753 0.548998987301337 H16B H 0.098894154170325 0.574527746703348 0.473914008199424 C17 C 0.080428278430273 0.624418832629278 0.546707551989247 C18 C 0.071319970227506 0.489104772147119 0.558059039282781 H18 H 0.083207435663224 0.398886864789396 0.544490468501277 C19 C 0.047122551849567 0.466681773940303 0.587249321613907 H19 H 0.040516317211828 0.360926940351155 0.595782543292385 C20 C 0.031492996388020 0.580554620537767 0.605053673558194 C21 C 0.040287073309082 0.716120179473601 0.593831283844012 H21 H 0.027995067024419 0.804718506544990 0.607532526842307 C22 C 0.064893161649079 0.737732544000624 0.565321515106697 H22 H 0.072170745904480 0.843270720150814 0.557654696651604 C23 C 0.005696033018855 0.560093744772034 0.637198227437849 F1' F 0.244994836521105 0.586574933696595 0.094294768519056 F2' F 0.230062598165338 0.382775801819494 0.047387560912052 F3' F 0.276211517409728 0.399452292744640 0.141092454678840 O' O 0.136587358420068 0.203901470990857 0.235878076339674 N1' N 0.088061183432487 -0.036976572290252 0.206973786807851 N2' N 0.076392590264970 -0.125893393305219 0.110262181986673 C1' C 0.102090753730783 -0.092182300063869 0.166484965573219 H1' H 0.131734943950263 -0.103967785279753 0.180115364532761 C2' C 0.043151688652258 -0.089785244560677 0.113424547337456 C3' C 0.006840886259170 -0.099517879687353 0.067423674995282 H3' H 0.001242289660534 -0.142574898179779 0.020790844613039 C4' C -0.021595344328124 -0.051229586240092 0.083064538570119 H4' H -0.050070311693348 -0.057939931358813 0.048001634546611 C5' C -0.014336620466552 0.004639120337114 0.143445912147262 H5' H -0.037397867937159 0.042159955078242 0.153539823958312 C6' C 0.021583502832900 0.013935793175804 0.190284167991052 H6' H 0.027070031661538 0.058316655219113 0.236663449143337 C7' C 0.049970470167080 -0.033764326440455 0.174112137165792 C8' C 0.108921262080882 0.020234448275708 0.269549737057720 H8C H 0.136507927155950 -0.027581339433461 0.289235577806020 H8D H 0.095056709654194 -0.008011443951439 0.300565929885953 C9' C 0.113084727615001 0.178924597154037 0.268326028025415 H9' H 0.085569311166013 0.225501852702885 0.240985462968111 C10' C 0.128285523480525 0.236337143180742 0.335282449937767 C11' C 0.103893424647189 0.288090890549857 0.360216676605656 H11' H 0.074315691648878 0.294469246491566 0.330263742537304 C12' C 0.117249781689364 0.332849123758944 0.423111230759484 H12' H 0.097800431471852 0.370781609626843 0.441936578934491 C13' C 0.155164047455749 0.329074853427385 0.461282496593784 H13' H 0.165595276555587 0.364538374412639 0.510334175888177 C14' C 0.179673192068465 0.278795435968908 0.436462776379315 H14' H 0.209274030752691 0.275728530867212 0.465975761564832 C15' C 0.166273530533483 0.231648090565858 0.373832427557437 H15' H 0.185388280492528 0.192594014745778 0.354426678569062 C16' C 0.136707304229804 0.346368289739569 0.218808232393489 H16C H 0.143698785223000 0.412974859270860 0.261185858097956 H16D H 0.108703540509276 0.377392824573204 0.184862125218248 C17' C 0.164097567397880 0.370464677676475 0.189816449787285 C18' C 0.169520593133914 0.506427804906167 0.173169929664973 H18' H 0.153906215899792 0.593086742245329 0.180644210356599 C19' C 0.194672633147766 0.533708681060232 0.146397957695880 H19' H 0.198459441281421 0.640169142512107 0.134129607381676 C20' C 0.214741119280220 0.423889855633624 0.135874540645061 C21' C 0.209682756715971 0.287763373088685 0.152492109982631 H21' H 0.225496832602553 0.202382060973219 0.144733422484366 C22' C 0.184405424653050 0.261358344205901 0.179237626048934 H22' H 0.180342233785609 0.155494502772877 0.191905726334885 C23' C 0.241186504790246 0.448989885965308 0.105395608147226 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_zl2122_mi _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.280726767206041 _cell_length_b 9.378472496313588 _cell_length_c 15.345911643394233 _cell_angle_alpha 94.309929428122828 _cell_angle_beta 107.541986000641529 _cell_angle_gamma 99.737766030949615 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O2 O 0.690441386083879 0.291035068954722 0.261095157705117 C16 C 0.890988815844343 0.325783720636117 0.196783648863395 H16A H 0.896515988328484 0.212558976200173 0.204903843153524 C14 C 0.583053678275578 0.343692575642288 0.293449991029716 C10 C 0.443578804860631 0.523147763133239 0.322325352701792 H10A H 0.424408062629309 0.634781972347327 0.320916832343891 C9 C 0.557155961007219 0.485067317050084 0.287187069024695 C20 C 0.771606891390430 0.531064898609666 0.221034384762819 N1 N 0.728488521768277 0.727578775278797 0.322678756039547 C8 C 0.653001337196659 0.596576146989363 0.250765680454759 C15 C 0.783205305551324 0.385616431306952 0.226795265242570 C13 C 0.498834666313282 0.243286479238394 0.331485069091957 H13A H 0.526101150806046 0.135027639045809 0.333809801178574 C17 C 0.991333254549789 0.412150999997986 0.160190893214813 C19 C 0.874927758910263 0.616080119340030 0.185478705807717 H19A H 0.868319597488329 0.730584983254762 0.181185139532479 C11 C 0.357229914984208 0.428098402590373 0.361059964252550 O1 O 0.719098474574280 0.971584556589119 0.351314707351769 N4 N 1.093132271234375 0.354961033217821 0.125777200554707 H4A H 1.185274380858424 0.426918063860483 0.122249940232565 C7 C 0.558323727526674 0.669526028788498 0.174547334635511 C12 C 0.383792032696445 0.282698097138085 0.364805270239829 C18 C 0.984578129527870 0.562507524487931 0.155784601937769 N2 N 0.812827543553479 0.709594738027566 0.411369776534314 H2A H 0.777669859565002 0.770025643402431 0.456620484080697 C2 C 0.578691670215807 0.818873750483128 0.202397093495777 N3 N 0.298802952901927 0.186552586575465 0.403392649373671 H3A H 0.190757568646052 0.203056874330575 0.399430195246588 C21 C 0.242322647592751 0.477998041770371 0.400896557391594 H21A H 0.243809945282240 0.594105935357458 0.395693990898546 H21B H 0.268120566062597 0.463044623150821 0.474056268920394 H21C H 0.124048585210360 0.417595144988827 0.364571341003800 C1 C 0.681958681289235 0.853554823860309 0.298931283156924 C6 C 0.465804134968418 0.607311926922279 0.086181636042785 H6A H 0.448774974191858 0.490825789196505 0.064239383314325 C26 C 1.092839642369074 0.657742162177174 0.118682749628245 H26A H 1.072343632875952 0.769427178512641 0.120228228166675 H26B H 1.079343219817591 0.617640707627259 0.046909872921138 H26C H 1.214468556796116 0.664237508320710 0.159179024929902 C5 C 0.396257758364156 0.698266842012626 0.025612470254621 H5A H 0.322662915199297 0.652158061543449 -0.043998683609502 C4 C 0.419170093980913 0.848515416441622 0.053202476952611 H4B H 0.364798857218976 0.916629621953117 0.003938749058781 C3 C 0.510431385700015 0.910950887925418 0.142519912203391 H3B H 0.530097355187309 1.027505941050060 0.165331824689963 C22 C 0.314752502049609 0.035159520161061 0.406282571306640 H22A H 0.266440885862004 -0.005266711942708 0.459029174858497 H22B H 0.438186160405763 0.032405273513481 0.431239591506258 C25 C 1.227833100169630 0.173458648225752 0.082099328836410 H25A H 1.237538815396931 0.058659505300018 0.082357632671710 H25B H 1.342582873958459 0.240216439265885 0.119265069744716 H25C H 1.194076604806914 0.196115577510784 0.010333280604203 C24 C 1.110804452496164 0.204547780130045 0.128510136540115 H24A H 0.997574597769507 0.132899295572854 0.092477930329978 H24B H 1.146782743178070 0.179389472922475 0.200098940120297 C23 C 0.236767601972827 -0.064561545556760 0.314445735878474 H23A H 0.250492516927574 -0.177347237076628 0.322416147470047 H23B H 0.286358207045302 -0.029365487148130 0.261254216686208 H23C H 0.112632679340766 -0.065230944605594 0.289650338008561 C28 C 1.061502622045874 0.732565295482664 0.530095524729685 H28A H 1.028036653803132 0.618476421027505 0.540320729330362 H28B H 1.187089833248720 0.756850579583025 0.544427718930466 C27 C 0.980816572317576 0.753474314970208 0.431438568284752 H27A H 1.014711345965921 0.868212388453138 0.421639027344703 H27B H 1.014660048525980 0.683300519640161 0.383729954822931 O3 O 1.020105946211655 0.823959581833281 0.594155362099784 H3C H 1.108336299521553 0.907620092947375 0.619346774483946 #END ############################################## # Avant-garde Materials Simulation # ############################################## data_zl2128_mi _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _cell_length_a 12.176532859607157 _cell_length_b 7.379910495260066 _cell_length_c 13.383576154813079 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 110.822746232484249 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z F1 F 0.354877003895322 0.660858899591669 0.086754681102868 F2 F 1.205918010974691 1.213455585359790 0.591726178594197 O1 O 0.695355182117364 1.344264627788925 0.187863032820217 O2 O 0.852768014836143 1.063154829711686 0.120230906365262 C1 C 0.646059132366873 0.856399093226527 0.168278139598571 H1A H 0.737080611960404 0.812516122630827 0.192996296445493 C2 C 0.557755022924717 0.726683611842873 0.143888579561069 H2A H 0.577834188495340 0.582530800315380 0.149768681155134 C3 C 0.442425179523048 0.787292652544689 0.112138551727252 C4 C 0.411207935347228 0.969574877498474 0.104876029193665 H4A H 0.319269931592317 1.008635405561141 0.078634971860256 C5 C 0.500618087662871 1.097146929669135 0.130029160293839 H5A H 0.479972200319142 1.241097383790615 0.124882065756704 C6 C 0.618693585094970 1.042032357165947 0.161207130270989 C7 C 0.711990742332921 1.178838187727358 0.186443736579159 C8 C 0.837686082216340 1.119857644898063 0.201445533978214 C9 C 0.933072864168173 1.146306598462592 0.304767338371625 C10 C 0.912954643137598 1.227372296005573 0.391819230448023 H10A H 0.825433359491677 1.272898446522889 0.384044718774992 C11 C 1.004681536879467 1.251674720253137 0.488696655708948 H11A H 0.989999675125549 1.316438067636784 0.555906348016188 C12 C 1.115271368283766 1.190367252103699 0.496872572227625 C13 C 1.138724580783334 1.105858803377588 0.413653404696312 H13A H 1.226326621200236 1.055700712502708 0.425189138361853 C14 C 1.046774171837468 1.085870635262272 0.316879529569832 H14A H 1.061557361468807 1.020928629232050 0.249762206840500 #END