'-------------------------------------------------- 'Schematic topas .inp file for parametric Rietveld refinement 'Read in conjunction with "Parametric Rietveld Refinement", J. Appl. Cryst., 2006 'Graham W. Stinton and John S.O. Evans ' 'File derived from filename_35.inp October 2006 'Set up for topas academic 'See topas reference manuals for definitions ' 'N.B. the below is not necessarily the only or the most efficient way of setting up an input file ' 'File can be conveniently read/colour coded using e.g. jedit 'see http://www.dur.ac.uk/john.evans/topas_academic/topas_main.htm 'Comments preceded by " ' ", will appear green in jedit 'topas keywords in dark blue 'numbers in bright blue 'refined numbers in red '-------------------------------------------------- '-------------------------------------------------- 'Layout of file '1. General refinement control instructions '2. General overall parameters and information '3. 2-theta calibration curve applied to each powder pattern '4. silicon cell as in table 1 of paper '5. al2o3 cell constants from Taylor as in table 2 of paper '6. Temperature calibration polynomial coefficients '7. Section for defining which temperature data sets are used '8. Refinement instructions for each temperature '-------------------------------------------------- '-------------------------------------------------- '1. General refinement instructions '-------------------------------------------------- continue_after_convergence 'randomises and rerefines on convergence chi2_convergence_criteria 0.000001 r_exp 28.503 r_exp_dash 46.457 r_wp 31.524 r_wp_dash 51.381 r_p 22.804 r_p_dash 43.328 weighted_Durbin_Watson 68.568 gof 1.106 iters 10000 seed '-------------------------------------------------- '2. General overall parameters and information 'information macro contains information/equations fed in to each individual refinement '-------------------------------------------------- prm !ax_overall 6.49409 min 6 max 7 'overall axial broadening macro information { LP_Factor(!th2_monochromator, 27.26) CuKa1(0.001) start_X 15 finish_X 90.0 th2_offset = (Xo-data_middle)^2*(square/1000) + (Xo-data_middle) (step_error/1000) + zero; } '---------------------------------- '3. 2-theta calibration curve applied to each powder pattern 'the format used here allows you to start setp_error and square from random values to test convergence '---------------------------------- prm !zero 0.000 prm step_error 0.06641` prm square 0.00574` prm !data_middle 54 'next line just calculates correction at 30 degrees as a check prm !correction_at_30_deg2th = (30-data_middle)^2*(square/1000) + (30-data_middle) (step_error/1000) + zero;: 0.00171` '-------------------------------------------------- '4. silicon cell as in table 1 of paper '-------------------------------------------------- prm !a0 5.42999 prm !const1 -1.26977 prm !theta1 216.99931 prm !const2 4.81474_ prm !theta2 570.98443 prm !const3 1.01873 prm !theta3 1500.00000 '-------------------------------------------------- '5. al2o3 cell constants from Taylor as in table 2 of paper '-------------------------------------------------- prm !a0_al2o3 4.75814 prm !ax1_al2o3 0.00000655 prm !ax2_al2o3 1.82E-09 prm !a_al2o3_offset 0 prm !c0_al2o3 12.99113 prm !cx1_al2o3 0.00000654 prm !cx2_al2o3 2.6e-9 prm !c_al2o3_offset 0 '-------------------------------------------------- '6. Temperature calibration polynomial coefficients 'set up here so DT=0 at T=303 K, T on a -1 to +1 scale with t_middle and tra2 '-------------------------------------------------- prm !t_middle 738 prm !tra2 369 prm T_calibration_b -2.52235` prm T_calibration_c -22.80579` prm T_calibration_d -1.34895` prm !T_calibration_a = 0 - ((T_calibration_b * ((303-t_middle))/tra2) + (T_calibration_c * (((303-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((303-t_middle)/tra2) ^ 3)));:26.51009` 'these lines just calculate delta_T at different temperatures as a check prm !calc_delta_t_0300 = T_calibration_a + (T_calibration_b * ((300-t_middle))/tra2) + (T_calibration_c * (((300-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((300-t_middle)/tra2) ^ 3));: -0.37211` prm !calc_delta_t_0600 = T_calibration_a + (T_calibration_b * ((600-t_middle))/tra2) + (T_calibration_c * (((600-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((600-t_middle)/tra2) ^ 3));: 24.33426` prm !calc_delta_t_0900 = T_calibration_a + (T_calibration_b * ((900-t_middle))/tra2) + (T_calibration_c * (((900-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((900-t_middle)/tra2) ^ 3));: 20.89293` '-------------------------------------------------- '7. The following section defines which temperatures to use during refinement 'use_t_0000 is a flag which tells topas to refine a given temperature - e.g. the line for 303 K can be commented out 'set_t_0000 is the experimental set temperature 'r_t_0000 is the range number in the Bruker raw file for the given temperature '-------------------------------------------------- #define use_t_0303 prm !set_t_0303 303 macro r_t_0303 { 1 } #define use_t_0353 prm !set_t_0353 353 macro r_t_0353 { 26 } #define use_t_0403 prm !set_t_0403 403 macro r_t_0403 { 51 } #define use_t_0453 prm !set_t_0453 453 macro r_t_0453 { 76 } #define use_t_0503 prm !set_t_0503 503 macro r_t_0503 { 101 } #define use_t_0553 prm !set_t_0553 553 macro r_t_0553 { 126 } #define use_t_0603 prm !set_t_0603 603 macro r_t_0603 { 151 } #define use_t_0653 prm !set_t_0653 653 macro r_t_0653 { 176 } #define use_t_0703 prm !set_t_0703 703 macro r_t_0703 { 201 } #define use_t_0753 prm !set_t_0753 753 macro r_t_0753 { 226 } #define use_t_0803 prm !set_t_0803 803 macro r_t_0803 { 251 } #define use_t_0853 prm !set_t_0853 853 macro r_t_0853 { 276 } #define use_t_0903 prm !set_t_0903 903 macro r_t_0903 { 301 } #define use_t_0953 prm !set_t_0953 953 macro r_t_0953 { 326 } #define use_t_1003 prm !set_t_1003 1003 macro r_t_1003 { 351 } #define use_t_1053 prm !set_t_1053 1053 macro r_t_1053 { 376 } #define use_t_1103 prm !set_t_1103 1103 macro r_t_1103 { 401 } #define use_t_1153 prm !set_t_1153 1153 macro r_t_1153 { 426 } #define use_t_1173 prm !set_t_1173 1173 macro r_t_1173 { 436 } #define use_t_1152 prm !set_t_1152 1152 macro r_t_1152 { 447 } #define use_t_1102 prm !set_t_1102 1102 macro r_t_1102 { 472 } #define use_t_1052 prm !set_t_1052 1052 macro r_t_1052 { 497 } #define use_t_1002 prm !set_t_1002 1002 macro r_t_1002 { 522 } #define use_t_0952 prm !set_t_0952 952 macro r_t_0952 { 547 } #define use_t_0902 prm !set_t_0902 902 macro r_t_0902 { 572 } #define use_t_0852 prm !set_t_0852 852 macro r_t_0852 { 597 } #define use_t_0802 prm !set_t_0802 802 macro r_t_0802 { 622 } #define use_t_0752 prm !set_t_0752 752 macro r_t_0752 { 647 } #define use_t_0702 prm !set_t_0702 702 macro r_t_0702 { 672 } #define use_t_0652 prm !set_t_0652 652 macro r_t_0652 { 697 } #define use_t_0602 prm !set_t_0602 602 macro r_t_0602 { 722 } #define use_t_0552 prm !set_t_0552 552 macro r_t_0552 { 747 } #define use_t_0502 prm !set_t_0502 502 macro r_t_0502 { 772 } #define use_t_0452 prm !set_t_0452 452 macro r_t_0452 { 797 } #define use_t_0402 prm !set_t_0402 402 macro r_t_0402 { 822 } #define use_t_0352 prm !set_t_0352 352 macro r_t_0352 { 847 } #define use_t_0304 prm !set_t_0304 304 macro r_t_0304 { 871 } '-------------------------------------------------- '8. following sections contain information for refinement at each temperature 'they have the "normal" topas format except certain parameters (e.g. unit cells) are defined by equations '#ifdef statements mean that information is only read if file is requested by a #define line above '-------------------------------------------------- /* **** Coordinates for temperature -> 303 */ #ifdef use_t_0303 RAW(filename) information 'the information macro above introduces details here range r_t_0303 'the range number is picked up from the corresponding macro on the #define line bkg @ 5.94795609` -3.31738149` 0.290372651` -0.0774797648` -1.39750158` 1.40434859` -0.679704503` 0.218243916` 0.175679769` -0.275171266` 0.435311548` -0.326086957` 0.234619454` -0.0867044835` -0.187232716` 0.252330724` -0.129174754` 0.0490703107` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0303 = T_calibration_a + (T_calibration_b * ((set_t_0303-t_middle))/tra2) + (T_calibration_c * (((set_t_0303-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0303-t_middle)/tra2) ^ 3));: -0.00000` prm !t_0303 = set_t_0303 + delta_t_0303;:303.00000` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 7.34211754 scale scale_zrp2o7_t_0303 0.0000031490` Cubic(lpa_zrp2o7_t_0303 8.24591`) MVW( 1060.670, vol_zrp2o7_t_0303 560.680912,percent_zrp2o7_t_0303 26.079) Specimen_Displacement(height_zrp2o7_t_0303, 0.24592`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0303 2.2359` site P1 num_posns 8 x xp1_t_0303 0.39475` y xp1_t_0303 0.39475` z xp1_t_0303 0.39475` occ P 1 beq bvaluep_t_0303 1.4435` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0303 5.7148` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0303 7.3898` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 5.39210351 scale scale_si_t_0303 0.0000631890` prm lpa_si_t_0303 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0303)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0303)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0303)-1)) );:5.43129` Cubic(=lpa_si_t_0303;:5.43129`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0303 160.217468,percent_si_t_0303 31.677) Specimen_Displacement(height_si_t_0303, =height_zrp2o7_t_0303;: 0.24592`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0303 2.5328` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 7.22351616 scale scale_al2o3_t_0303 0.0000194562` prm !lpa_al2o3_t_0303 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0303-273) + ax2_al2o3 (t_0303-273)^2);:4.75908` prm !lpc_al2o3_t_0303 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0303-273) + cx2_al2o3 (t_0303-273)^2);:12.99371` Trigonal(=lpa_al2o3_t_0303;:4.75908`,=lpc_al2o3_t_0303;:12.99371`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0303 254.865055,percent_al2o3_t_0303 42.245) Specimen_Displacement(height_al2o3_t_0303, =height_zrp2o7_t_0303;: 0.24592`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0303 2.2122` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0303 1.0902` '------------------------------------------------- ' Output key refined parameters for temperature range t_0303 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0303, " \nTemp: %11.5f") Out(t_0303, " %11.5f") Out(delta_t_0303, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0303, "%11.5f") Out(lpa_zrp2o7_t_0303, "%11.5f") Out(lpa_si_t_0303, "%11.5f") Out(lpa_al2o3_t_0303, "%11.5f") Out(lpc_al2o3_t_0303, "%11.5f") Out(percent_zrp2o7_t_0303, "%11.5f") Out(percent_si_t_0303, "%11.5f") Out(percent_al2o3_t_0303, "%11.5f") Out(scale_zrp2o7_t_0303, "%15.9f") Out(scale_si_t_0303, "%15.9f") Out(scale_al2o3_t_0303, "%15.9f") Out(bvaluezr_t_0303 , "%11.5f") Out(bvaluep_t_0303 , "%11.5f") Out(bvalueO1_t_0303 , "%11.5f") Out(bvalueO2_t_0303 , "%11.5f") Out(bvaluesi_t_0303 , "%11.5f") Out(bvaluea1_t_0303 , "%11.5f") Out(bvalueo3_t_0303 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0303.xyd) #endif #endif /* **** Coordinates for temperature -> 353 */ #ifdef use_t_0353 RAW(filename) information 'the information macro above introduces details here range r_t_0353 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.4361088` -3.45927046` 0.294750355` -0.0354836688` -1.45843922` 1.44542374` -0.666985301` 0.169901715` 0.325981254` -0.528247364` 0.436332334` -0.455583037` 0.123939453` -0.0402147826` -0.0803893906` 0.41695497` -0.101699545` 0.115952647` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0353 = T_calibration_a + (T_calibration_b * ((set_t_0353-t_middle))/tra2) + (T_calibration_c * (((set_t_0353-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0353-t_middle)/tra2) ^ 3));: 5.84754` prm !t_0353 = set_t_0353 + delta_t_0353;:358.84754` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 6.41054987 scale scale_zrp2o7_t_0353 0.0000034001` Cubic(lpa_zrp2o7_t_0353 8.24982`) MVW( 1060.670, vol_zrp2o7_t_0353 561.478872,percent_zrp2o7_t_0353 27.757) Specimen_Displacement(height_zrp2o7_t_0353, 0.23679`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0353 2.2254` site P1 num_posns 8 x xp1_t_0353 0.39621` y xp1_t_0353 0.39621` z xp1_t_0353 0.39621` occ P 1 beq bvaluep_t_0353 2.5291` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0353 6.3314` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0353 11.7865` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 6.33254339 scale scale_si_t_0353 0.0000625836` prm lpa_si_t_0353 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0353)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0353)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0353)-1)) );:5.43214` Cubic(=lpa_si_t_0353;:5.43214`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0353 160.29208,percent_si_t_0353 30.897) Specimen_Displacement(height_si_t_0353, =height_zrp2o7_t_0353;: 0.23679`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0353 2.3724` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.10242254 scale scale_al2o3_t_0353 0.0000193229` prm !lpa_al2o3_t_0353 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0353-273) + ax2_al2o3 (t_0353-273)^2);:4.76088` prm !lpc_al2o3_t_0353 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0353-273) + cx2_al2o3 (t_0353-273)^2);:12.99867` Trigonal(=lpa_al2o3_t_0353;:4.76088`,=lpc_al2o3_t_0353;:12.99867`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0353 255.154944,percent_al2o3_t_0353 41.346) Specimen_Displacement(height_al2o3_t_0353, =height_zrp2o7_t_0353;: 0.23679`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0353 1.1819` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0353 1.0076` '------------------------------------------------- ' Output key refined parameters for temperature range t_0353 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0353, " \nTemp: %11.5f") Out(t_0353, " %11.5f") Out(delta_t_0353, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0353, "%11.5f") Out(lpa_zrp2o7_t_0353, "%11.5f") Out(lpa_si_t_0353, "%11.5f") Out(lpa_al2o3_t_0353, "%11.5f") Out(lpc_al2o3_t_0353, "%11.5f") Out(percent_zrp2o7_t_0353, "%11.5f") Out(percent_si_t_0353, "%11.5f") Out(percent_al2o3_t_0353, "%11.5f") Out(scale_zrp2o7_t_0353, "%15.9f") Out(scale_si_t_0353, "%15.9f") Out(scale_al2o3_t_0353, "%15.9f") Out(bvaluezr_t_0353 , "%11.5f") Out(bvaluep_t_0353 , "%11.5f") Out(bvalueO1_t_0353 , "%11.5f") Out(bvalueO2_t_0353 , "%11.5f") Out(bvaluesi_t_0353 , "%11.5f") Out(bvaluea1_t_0353 , "%11.5f") Out(bvalueo3_t_0353 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0353.xyd) #endif #endif /* **** Coordinates for temperature -> 403 */ #ifdef use_t_0403 RAW(filename) information 'the information macro above introduces details here range r_t_0403 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.57672496` -3.30890471` 0.24534132` -0.0989450984` -1.42610257` 1.40379748` -0.620914555` 0.250900815` 0.331971696` -0.441587931` 0.447148719` -0.280941246` 0.165899312` -0.00967920356` -0.238296716` 0.287438497` -0.170768973` 0.174046667` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0403 = T_calibration_a + (T_calibration_b * ((set_t_0403-t_middle))/tra2) + (T_calibration_c * (((set_t_0403-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0403-t_middle)/tra2) ^ 3));: 11.01268` prm !t_0403 = set_t_0403 + delta_t_0403;:414.01268` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.59592709 scale scale_zrp2o7_t_0403 0.0000033155` Cubic(lpa_zrp2o7_t_0403 8.25485`) MVW( 1060.670, vol_zrp2o7_t_0403 562.506517,percent_zrp2o7_t_0403 25.914) Specimen_Displacement(height_zrp2o7_t_0403, 0.22595`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0403 2.0907` site P1 num_posns 8 x xp1_t_0403 0.39693` y xp1_t_0403 0.39693` z xp1_t_0403 0.39693` occ P 1 beq bvaluep_t_0403 1.8592` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0403 4.6730` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0403 8.9654` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 3.73867535 scale scale_si_t_0403 0.0000635181` prm lpa_si_t_0403 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0403)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0403)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0403)-1)) );:5.43307` Cubic(=lpa_si_t_0403;:5.43307`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0403 160.374772,percent_si_t_0403 29.983) Specimen_Displacement(height_si_t_0403, =height_zrp2o7_t_0403;: 0.22595`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0403 2.4566` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 7.38785187 scale scale_al2o3_t_0403 0.0000215429` prm !lpa_al2o3_t_0403 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0403-273) + ax2_al2o3 (t_0403-273)^2);:4.76271` prm !lpc_al2o3_t_0403 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0403-273) + cx2_al2o3 (t_0403-273)^2);:13.00378` Trigonal(=lpa_al2o3_t_0403;:4.76271`,=lpc_al2o3_t_0403;:13.00378`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0403 255.451259,percent_al2o3_t_0403 44.103) Specimen_Displacement(height_al2o3_t_0403, =height_zrp2o7_t_0403;: 0.22595`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0403 2.2760` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0403 1.7570` '------------------------------------------------- ' Output key refined parameters for temperature range t_0403 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0403, " \nTemp: %11.5f") Out(t_0403, " %11.5f") Out(delta_t_0403, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0403, "%11.5f") Out(lpa_zrp2o7_t_0403, "%11.5f") Out(lpa_si_t_0403, "%11.5f") Out(lpa_al2o3_t_0403, "%11.5f") Out(lpc_al2o3_t_0403, "%11.5f") Out(percent_zrp2o7_t_0403, "%11.5f") Out(percent_si_t_0403, "%11.5f") Out(percent_al2o3_t_0403, "%11.5f") Out(scale_zrp2o7_t_0403, "%15.9f") Out(scale_si_t_0403, "%15.9f") Out(scale_al2o3_t_0403, "%15.9f") Out(bvaluezr_t_0403 , "%11.5f") Out(bvaluep_t_0403 , "%11.5f") Out(bvalueO1_t_0403 , "%11.5f") Out(bvalueO2_t_0403 , "%11.5f") Out(bvaluesi_t_0403 , "%11.5f") Out(bvaluea1_t_0403 , "%11.5f") Out(bvalueo3_t_0403 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0403.xyd) #endif #endif /* **** Coordinates for temperature -> 453 */ #ifdef use_t_0453 RAW(filename) information 'the information macro above introduces details here range r_t_0453 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.63239512` -3.3685465` 0.219866899` 0.0278029992` -1.49801447` 1.33372856` -0.560639358` 0.187683075` 0.391873668` -0.55361774` 0.656955137` -0.419720902` 0.276313064` -0.364971744` 0.140870974` 0.31943667` 0.0306067031` 0.235115647` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0453 = T_calibration_a + (T_calibration_b * ((set_t_0453-t_middle))/tra2) + (T_calibration_c * (((set_t_0453-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0453-t_middle)/tra2) ^ 3));: 15.47527` prm !t_0453 = set_t_0453 + delta_t_0453;:468.47527` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 6.02543339 scale scale_zrp2o7_t_0453 0.0000033506` Cubic(lpa_zrp2o7_t_0453 8.26076`) MVW( 1060.670, vol_zrp2o7_t_0453 563.715549,percent_zrp2o7_t_0453 25.752) Specimen_Displacement(height_zrp2o7_t_0453, 0.21455`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0453 1.8342` site P1 num_posns 8 x xp1_t_0453 0.39647` y xp1_t_0453 0.39647` z xp1_t_0453 0.39647` occ P 1 beq bvaluep_t_0453 1.6777` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0453 5.8205` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0453 8.8011` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 2.79096347 scale scale_si_t_0453 0.0000622054` prm lpa_si_t_0453 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0453)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0453)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0453)-1)) );:5.43407` Cubic(=lpa_si_t_0453;:5.43407`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0453 160.463089,percent_si_t_0453 28.829) Specimen_Displacement(height_si_t_0453, =height_zrp2o7_t_0453;: 0.21455`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0453 2.4484` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.61137111 scale scale_al2o3_t_0453 0.0000225828` prm !lpa_al2o3_t_0453 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0453-273) + ax2_al2o3 (t_0453-273)^2);:4.76456` prm !lpc_al2o3_t_0453 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0453-273) + cx2_al2o3 (t_0453-273)^2);:13.00903` Trigonal(=lpa_al2o3_t_0453;:4.76456`,=lpc_al2o3_t_0453;:13.00903`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0453 255.753541,percent_al2o3_t_0453 45.419) Specimen_Displacement(height_al2o3_t_0453, =height_zrp2o7_t_0453;: 0.21455`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0453 2.2830` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0453 1.6016` '------------------------------------------------- ' Output key refined parameters for temperature range t_0453 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0453, " \nTemp: %11.5f") Out(t_0453, " %11.5f") Out(delta_t_0453, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0453, "%11.5f") Out(lpa_zrp2o7_t_0453, "%11.5f") Out(lpa_si_t_0453, "%11.5f") Out(lpa_al2o3_t_0453, "%11.5f") Out(lpc_al2o3_t_0453, "%11.5f") Out(percent_zrp2o7_t_0453, "%11.5f") Out(percent_si_t_0453, "%11.5f") Out(percent_al2o3_t_0453, "%11.5f") Out(scale_zrp2o7_t_0453, "%15.9f") Out(scale_si_t_0453, "%15.9f") Out(scale_al2o3_t_0453, "%15.9f") Out(bvaluezr_t_0453 , "%11.5f") Out(bvaluep_t_0453 , "%11.5f") Out(bvalueO1_t_0453 , "%11.5f") Out(bvalueO2_t_0453 , "%11.5f") Out(bvaluesi_t_0453 , "%11.5f") Out(bvaluea1_t_0453 , "%11.5f") Out(bvalueo3_t_0453 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0453.xyd) #endif #endif /* **** Coordinates for temperature -> 503 */ #ifdef use_t_0503 RAW(filename) information 'the information macro above introduces details here range r_t_0503 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.4424799` -3.07003263` -0.169537714` 0.0964134999` -1.67963631` 1.39005069` -0.883957915` 0.330016165` 0.235496787` -0.533543333` 0.345225414` -0.499263048` 0.115647544` -0.16331397` -0.179341603` 0.307473985` -0.330410659` 0.231455963` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0503 = T_calibration_a + (T_calibration_b * ((set_t_0503-t_middle))/tra2) + (T_calibration_c * (((set_t_0503-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0503-t_middle)/tra2) ^ 3));: 19.21519` prm !t_0503 = set_t_0503 + delta_t_0503;:522.21519` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.89204195 scale scale_zrp2o7_t_0503 0.0000033762` Cubic(lpa_zrp2o7_t_0503 8.26942`) MVW( 1060.670, vol_zrp2o7_t_0503 565.490288,percent_zrp2o7_t_0503 26.317) Specimen_Displacement(height_zrp2o7_t_0503, 0.20550`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0503 2.1598` site P1 num_posns 8 x xp1_t_0503 0.39476` y xp1_t_0503 0.39476` z xp1_t_0503 0.39476` occ P 1 beq bvaluep_t_0503 1.9101` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0503 5.9817` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0503 9.3981` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 3.46677721 scale scale_si_t_0503 0.0000615962` prm lpa_si_t_0503 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0503)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0503)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0503)-1)) );:5.43511` Cubic(=lpa_si_t_0503;:5.43511`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0503 160.555296,percent_si_t_0503 28.877) Specimen_Displacement(height_si_t_0503, =height_zrp2o7_t_0503;: 0.20550`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0503 2.4811` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.04761278 scale scale_al2o3_t_0503 0.0000220099` prm !lpa_al2o3_t_0503 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0503-273) + ax2_al2o3 (t_0503-273)^2);:4.76644` prm !lpc_al2o3_t_0503 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0503-273) + cx2_al2o3 (t_0503-273)^2);:13.01440` Trigonal(=lpa_al2o3_t_0503;:4.76644`,=lpc_al2o3_t_0503;:13.01440`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0503 256.06132,percent_al2o3_t_0503 44.807) Specimen_Displacement(height_al2o3_t_0503, =height_zrp2o7_t_0503;: 0.20550`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0503 1.9971` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0503 1.9209` '------------------------------------------------- ' Output key refined parameters for temperature range t_0503 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0503, " \nTemp: %11.5f") Out(t_0503, " %11.5f") Out(delta_t_0503, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0503, "%11.5f") Out(lpa_zrp2o7_t_0503, "%11.5f") Out(lpa_si_t_0503, "%11.5f") Out(lpa_al2o3_t_0503, "%11.5f") Out(lpc_al2o3_t_0503, "%11.5f") Out(percent_zrp2o7_t_0503, "%11.5f") Out(percent_si_t_0503, "%11.5f") Out(percent_al2o3_t_0503, "%11.5f") Out(scale_zrp2o7_t_0503, "%15.9f") Out(scale_si_t_0503, "%15.9f") Out(scale_al2o3_t_0503, "%15.9f") Out(bvaluezr_t_0503 , "%11.5f") Out(bvaluep_t_0503 , "%11.5f") Out(bvalueO1_t_0503 , "%11.5f") Out(bvalueO2_t_0503 , "%11.5f") Out(bvaluesi_t_0503 , "%11.5f") Out(bvaluea1_t_0503 , "%11.5f") Out(bvalueo3_t_0503 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0503.xyd) #endif #endif /* **** Coordinates for temperature -> 553 */ #ifdef use_t_0553 RAW(filename) information 'the information macro above introduces details here range r_t_0553 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.47174848` -2.84180642` -0.0982499025` 0.320564576` -1.89592997` 1.35828962` -0.834876768` 0.399032734` 0.148033716` -0.475123199` 0.428768159` -0.333240866` 0.0669989354` -0.274040012` -0.165068659` 0.420369094` -0.0599287438` 0.0710901018` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0553 = T_calibration_a + (T_calibration_b * ((set_t_0553-t_middle))/tra2) + (T_calibration_c * (((set_t_0553-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0553-t_middle)/tra2) ^ 3));: 22.21228` prm !t_0553 = set_t_0553 + delta_t_0553;:575.21228` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 6.68869739 scale scale_zrp2o7_t_0553 0.0000034168` Cubic(lpa_zrp2o7_t_0553 8.28947`) MVW( 1060.670, vol_zrp2o7_t_0553 569.613525,percent_zrp2o7_t_0553 26.073) Specimen_Displacement(height_zrp2o7_t_0553, 0.21202`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0553 1.9720` site P1 num_posns 8 x xp1_t_0553 0.39484` y xp1_t_0553 0.39484` z xp1_t_0553 0.39484` occ P 1 beq bvaluep_t_0553 1.6496` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0553 5.2375` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0553 8.3990` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 4.15341713 scale scale_si_t_0553 0.0000676470` prm lpa_si_t_0553 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0553)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0553)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0553)-1)) );:5.43618` Cubic(=lpa_si_t_0553;:5.43618`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0553 160.650133,percent_si_t_0553 30.840) Specimen_Displacement(height_si_t_0553, =height_zrp2o7_t_0553;: 0.21202`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0553 2.9099` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.51660765 scale scale_al2o3_t_0553 0.0000217501` prm !lpa_al2o3_t_0553 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0553-273) + ax2_al2o3 (t_0553-273)^2);:4.76835` prm !lpc_al2o3_t_0553 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0553-273) + cx2_al2o3 (t_0553-273)^2);:13.01989` Trigonal(=lpa_al2o3_t_0553;:4.76835`,=lpc_al2o3_t_0553;:13.01989`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0553 256.374116,percent_al2o3_t_0553 43.086) Specimen_Displacement(height_al2o3_t_0553, =height_zrp2o7_t_0553;: 0.21202`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0553 2.0147` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0553 1.5467` '------------------------------------------------- ' Output key refined parameters for temperature range t_0553 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0553, " \nTemp: %11.5f") Out(t_0553, " %11.5f") Out(delta_t_0553, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0553, "%11.5f") Out(lpa_zrp2o7_t_0553, "%11.5f") Out(lpa_si_t_0553, "%11.5f") Out(lpa_al2o3_t_0553, "%11.5f") Out(lpc_al2o3_t_0553, "%11.5f") Out(percent_zrp2o7_t_0553, "%11.5f") Out(percent_si_t_0553, "%11.5f") Out(percent_al2o3_t_0553, "%11.5f") Out(scale_zrp2o7_t_0553, "%15.9f") Out(scale_si_t_0553, "%15.9f") Out(scale_al2o3_t_0553, "%15.9f") Out(bvaluezr_t_0553 , "%11.5f") Out(bvaluep_t_0553 , "%11.5f") Out(bvalueO1_t_0553 , "%11.5f") Out(bvalueO2_t_0553 , "%11.5f") Out(bvaluesi_t_0553 , "%11.5f") Out(bvaluea1_t_0553 , "%11.5f") Out(bvalueo3_t_0553 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0553.xyd) #endif #endif /* **** Coordinates for temperature -> 603 */ #ifdef use_t_0603 RAW(filename) information 'the information macro above introduces details here range r_t_0603 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.2138938` -2.47214149` -0.516958424` 0.242577648` -1.8459933` 1.54626876` -0.848154461` 0.335353315` 0.215227422` -0.586897754` 0.630298072` -0.510652308` 0.115375171` -0.116497546` -0.225736474` 0.214987404` -0.232148551` 0.0686976996` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0603 = T_calibration_a + (T_calibration_b * ((set_t_0603-t_middle))/tra2) + (T_calibration_c * (((set_t_0603-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0603-t_middle)/tra2) ^ 3));: 24.44643` prm !t_0603 = set_t_0603 + delta_t_0603;:627.44643` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.66011037 scale scale_zrp2o7_t_0603 0.0000036215` Cubic(lpa_zrp2o7_t_0603 8.29239`) MVW( 1060.670, vol_zrp2o7_t_0603 570.215683,percent_zrp2o7_t_0603 26.963) Specimen_Displacement(height_zrp2o7_t_0603, 0.21089`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0603 2.0808` site P1 num_posns 8 x xp1_t_0603 0.39522` y xp1_t_0603 0.39522` z xp1_t_0603 0.39522` occ P 1 beq bvaluep_t_0603 2.0327` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0603 4.7786` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0603 8.9164` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 2.79587807 scale scale_si_t_0603 0.0000700993` prm lpa_si_t_0603 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0603)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0603)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0603)-1)) );:5.43727` Cubic(=lpa_si_t_0603;:5.43727`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0603 160.746664,percent_si_t_0603 31.167) Specimen_Displacement(height_si_t_0603, =height_zrp2o7_t_0603;: 0.21089`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0603 3.0619` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.65536182 scale scale_al2o3_t_0603 0.0000216588` prm !lpa_al2o3_t_0603 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0603-273) + ax2_al2o3 (t_0603-273)^2);:4.77027` prm !lpc_al2o3_t_0603 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0603-273) + cx2_al2o3 (t_0603-273)^2);:13.02549` Trigonal(=lpa_al2o3_t_0603;:4.77027`,=lpc_al2o3_t_0603;:13.02549`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0603 256.69144,percent_al2o3_t_0603 41.870) Specimen_Displacement(height_al2o3_t_0603, =height_zrp2o7_t_0603;: 0.21089`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0603 1.8355` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0603 1.2449` '------------------------------------------------- ' Output key refined parameters for temperature range t_0603 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0603, " \nTemp: %11.5f") Out(t_0603, " %11.5f") Out(delta_t_0603, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0603, "%11.5f") Out(lpa_zrp2o7_t_0603, "%11.5f") Out(lpa_si_t_0603, "%11.5f") Out(lpa_al2o3_t_0603, "%11.5f") Out(lpc_al2o3_t_0603, "%11.5f") Out(percent_zrp2o7_t_0603, "%11.5f") Out(percent_si_t_0603, "%11.5f") Out(percent_al2o3_t_0603, "%11.5f") Out(scale_zrp2o7_t_0603, "%15.9f") Out(scale_si_t_0603, "%15.9f") Out(scale_al2o3_t_0603, "%15.9f") Out(bvaluezr_t_0603 , "%11.5f") Out(bvaluep_t_0603 , "%11.5f") Out(bvalueO1_t_0603 , "%11.5f") Out(bvalueO2_t_0603 , "%11.5f") Out(bvaluesi_t_0603 , "%11.5f") Out(bvaluea1_t_0603 , "%11.5f") Out(bvalueo3_t_0603 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0603.xyd) #endif #endif /* **** Coordinates for temperature -> 653 */ #ifdef use_t_0653 RAW(filename) information 'the information macro above introduces details here range r_t_0653 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.14701708` -2.23852576` -0.745418258` 0.421687642` -2.0976431` 1.75809161` -0.98061564` 0.425818073` 0.426862631` -0.658576352` 0.57035823` -0.456779729` 0.135736638` -0.148360124` -0.245527089` 0.455810303` -0.316995716` 0.208245312` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0653 = T_calibration_a + (T_calibration_b * ((set_t_0653-t_middle))/tra2) + (T_calibration_c * (((set_t_0653-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0653-t_middle)/tra2) ^ 3));: 25.89748` prm !t_0653 = set_t_0653 + delta_t_0653;:678.89748` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.84480808 scale scale_zrp2o7_t_0653 0.0000036313` Cubic(lpa_zrp2o7_t_0653 8.29465`) MVW( 1060.670, vol_zrp2o7_t_0653 570.682028,percent_zrp2o7_t_0653 25.304) Specimen_Displacement(height_zrp2o7_t_0653, 0.19589`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0653 2.2328` site P1 num_posns 8 x xp1_t_0653 0.39602` y xp1_t_0653 0.39602` z xp1_t_0653 0.39602` occ P 1 beq bvaluep_t_0653 2.0687` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0653 5.9908` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0653 11.5295` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.49925419 scale scale_si_t_0653 0.0000709200` prm lpa_si_t_0653 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0653)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0653)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0653)-1)) );:5.43837` Cubic(=lpa_si_t_0653;:5.43837`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0653 160.844176,percent_si_t_0653 29.505) Specimen_Displacement(height_si_t_0653, =height_zrp2o7_t_0653;: 0.19589`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0653 3.0558` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.53730832 scale scale_al2o3_t_0653 0.0000249662` prm !lpa_al2o3_t_0653 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0653-273) + ax2_al2o3 (t_0653-273)^2);:4.77222` prm !lpc_al2o3_t_0653 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0653-273) + cx2_al2o3 (t_0653-273)^2);:13.03118` Trigonal(=lpa_al2o3_t_0653;:4.77222`,=lpc_al2o3_t_0653;:13.03118`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0653 257.012792,percent_al2o3_t_0653 45.191) Specimen_Displacement(height_al2o3_t_0653, =height_zrp2o7_t_0653;: 0.19589`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0653 2.6605` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0653 1.6406` '------------------------------------------------- ' Output key refined parameters for temperature range t_0653 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0653, " \nTemp: %11.5f") Out(t_0653, " %11.5f") Out(delta_t_0653, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0653, "%11.5f") Out(lpa_zrp2o7_t_0653, "%11.5f") Out(lpa_si_t_0653, "%11.5f") Out(lpa_al2o3_t_0653, "%11.5f") Out(lpc_al2o3_t_0653, "%11.5f") Out(percent_zrp2o7_t_0653, "%11.5f") Out(percent_si_t_0653, "%11.5f") Out(percent_al2o3_t_0653, "%11.5f") Out(scale_zrp2o7_t_0653, "%15.9f") Out(scale_si_t_0653, "%15.9f") Out(scale_al2o3_t_0653, "%15.9f") Out(bvaluezr_t_0653 , "%11.5f") Out(bvaluep_t_0653 , "%11.5f") Out(bvalueO1_t_0653 , "%11.5f") Out(bvalueO2_t_0653 , "%11.5f") Out(bvaluesi_t_0653 , "%11.5f") Out(bvaluea1_t_0653 , "%11.5f") Out(bvalueo3_t_0653 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0653.xyd) #endif #endif /* **** Coordinates for temperature -> 703 */ #ifdef use_t_0703 RAW(filename) information 'the information macro above introduces details here range r_t_0703 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.21971756` -2.13580704` -0.584280616` 0.607910121` -1.99960941` 1.81489756` -0.925567553` 0.413448501` 0.28873885` -0.452111124` 0.732527146` -0.425179486` 0.171447032` -0.0366575089` -0.144673409` 0.357976826` -0.0772042511` 0.273874652` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0703 = T_calibration_a + (T_calibration_b * ((set_t_0703-t_middle))/tra2) + (T_calibration_c * (((set_t_0703-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0703-t_middle)/tra2) ^ 3));: 26.54531` prm !t_0703 = set_t_0703 + delta_t_0703;:729.54531` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.92246728 scale scale_zrp2o7_t_0703 0.0000037054` Cubic(lpa_zrp2o7_t_0703 8.29585`) MVW( 1060.670, vol_zrp2o7_t_0703 570.929748,percent_zrp2o7_t_0703 26.776) Specimen_Displacement(height_zrp2o7_t_0703, 0.18193`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0703 2.4976` site P1 num_posns 8 x xp1_t_0703 0.39501` y xp1_t_0703 0.39501` z xp1_t_0703 0.39501` occ P 1 beq bvaluep_t_0703 2.2658` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0703 5.3625` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0703 9.1586` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 6.51911789 scale scale_si_t_0703 0.0000764587` prm lpa_si_t_0703 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0703)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0703)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0703)-1)) );:5.43947` Cubic(=lpa_si_t_0703;:5.43947`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0703 160.942122,percent_si_t_0703 32.992) Specimen_Displacement(height_si_t_0703, =height_zrp2o7_t_0703;: 0.18193`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0703 3.5362` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.98205629 scale scale_al2o3_t_0703 0.0000214156` prm !lpa_al2o3_t_0703 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0703-273) + ax2_al2o3 (t_0703-273)^2);:4.77417` prm !lpc_al2o3_t_0703 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0703-273) + cx2_al2o3 (t_0703-273)^2);:13.03696` Trigonal(=lpa_al2o3_t_0703;:4.77417`,=lpc_al2o3_t_0703;:13.03696`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0703 257.337664,percent_al2o3_t_0703 40.232) Specimen_Displacement(height_al2o3_t_0703, =height_zrp2o7_t_0703;: 0.18193`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0703 2.0158` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0703 0.6981` '------------------------------------------------- ' Output key refined parameters for temperature range t_0703 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0703, " \nTemp: %11.5f") Out(t_0703, " %11.5f") Out(delta_t_0703, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0703, "%11.5f") Out(lpa_zrp2o7_t_0703, "%11.5f") Out(lpa_si_t_0703, "%11.5f") Out(lpa_al2o3_t_0703, "%11.5f") Out(lpc_al2o3_t_0703, "%11.5f") Out(percent_zrp2o7_t_0703, "%11.5f") Out(percent_si_t_0703, "%11.5f") Out(percent_al2o3_t_0703, "%11.5f") Out(scale_zrp2o7_t_0703, "%15.9f") Out(scale_si_t_0703, "%15.9f") Out(scale_al2o3_t_0703, "%15.9f") Out(bvaluezr_t_0703 , "%11.5f") Out(bvaluep_t_0703 , "%11.5f") Out(bvalueO1_t_0703 , "%11.5f") Out(bvalueO2_t_0703 , "%11.5f") Out(bvaluesi_t_0703 , "%11.5f") Out(bvaluea1_t_0703 , "%11.5f") Out(bvalueo3_t_0703 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0703.xyd) #endif #endif /* **** Coordinates for temperature -> 753 */ #ifdef use_t_0753 RAW(filename) information 'the information macro above introduces details here range r_t_0753 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.25986159` -2.24058536` -0.5180357` 0.418167438` -1.84891194` 1.59774335` -0.822457989` 0.299345769` 0.375145415` -0.668950521` 0.611492557` -0.400650644` 0.124681646` -0.182287952` -0.268775307` 0.476504117` -0.190821435` 0.133712321` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0753 = T_calibration_a + (T_calibration_b * ((set_t_0753-t_middle))/tra2) + (T_calibration_c * (((set_t_0753-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0753-t_middle)/tra2) ^ 3));: 26.36978` prm !t_0753 = set_t_0753 + delta_t_0753;:779.36978` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.74157327 scale scale_zrp2o7_t_0753 0.0000036390` Cubic(lpa_zrp2o7_t_0753 8.29705`) MVW( 1060.670, vol_zrp2o7_t_0753 571.17754,percent_zrp2o7_t_0753 26.147) Specimen_Displacement(height_zrp2o7_t_0753, 0.16384`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0753 2.3152` site P1 num_posns 8 x xp1_t_0753 0.39382` y xp1_t_0753 0.39382` z xp1_t_0753 0.39382` occ P 1 beq bvaluep_t_0753 2.9531` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0753 5.5977` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0753 9.7145` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 8.57210795 scale scale_si_t_0753 0.0000749664` prm lpa_si_t_0753 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0753)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0753)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0753)-1)) );:5.44057` Cubic(=lpa_si_t_0753;:5.44057`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0753 161.040068,percent_si_t_0753 32.171) Specimen_Displacement(height_si_t_0753, =height_zrp2o7_t_0753;: 0.16384`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0753 3.4138` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.20758685 scale scale_al2o3_t_0753 0.0000222959` prm !lpa_al2o3_t_0753 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0753-273) + ax2_al2o3 (t_0753-273)^2);:4.77614` prm !lpc_al2o3_t_0753 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0753-273) + cx2_al2o3 (t_0753-273)^2);:13.04281` Trigonal(=lpa_al2o3_t_0753;:4.77614`,=lpc_al2o3_t_0753;:13.04281`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0753 257.665539,percent_al2o3_t_0753 41.683) Specimen_Displacement(height_al2o3_t_0753, =height_zrp2o7_t_0753;: 0.16384`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0753 2.1650` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0753 1.5450` '------------------------------------------------- ' Output key refined parameters for temperature range t_0753 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0753, " \nTemp: %11.5f") Out(t_0753, " %11.5f") Out(delta_t_0753, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0753, "%11.5f") Out(lpa_zrp2o7_t_0753, "%11.5f") Out(lpa_si_t_0753, "%11.5f") Out(lpa_al2o3_t_0753, "%11.5f") Out(lpc_al2o3_t_0753, "%11.5f") Out(percent_zrp2o7_t_0753, "%11.5f") Out(percent_si_t_0753, "%11.5f") Out(percent_al2o3_t_0753, "%11.5f") Out(scale_zrp2o7_t_0753, "%15.9f") Out(scale_si_t_0753, "%15.9f") Out(scale_al2o3_t_0753, "%15.9f") Out(bvaluezr_t_0753 , "%11.5f") Out(bvaluep_t_0753 , "%11.5f") Out(bvalueO1_t_0753 , "%11.5f") Out(bvalueO2_t_0753 , "%11.5f") Out(bvaluesi_t_0753 , "%11.5f") Out(bvaluea1_t_0753 , "%11.5f") Out(bvalueo3_t_0753 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0753.xyd) #endif #endif /* **** Coordinates for temperature -> 803 */ #ifdef use_t_0803 RAW(filename) information 'the information macro above introduces details here range r_t_0803 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.04017846` -1.90403691` -0.800318494` 0.711627021` -2.1307663` 1.82312094` -1.04720858` 0.284627013` 0.377669635` -0.708460222` 0.593106879` -0.571879979` 0.0438612357` -0.139067778` -0.28621226` 0.469589802` -0.202826965` 0.136060047` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0803 = T_calibration_a + (T_calibration_b * ((set_t_0803-t_middle))/tra2) + (T_calibration_c * (((set_t_0803-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0803-t_middle)/tra2) ^ 3));: 25.35075` prm !t_0803 = set_t_0803 + delta_t_0803;:828.35075` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.41044943 scale scale_zrp2o7_t_0803 0.0000035092` Cubic(lpa_zrp2o7_t_0803 8.29788`) MVW( 1060.670, vol_zrp2o7_t_0803 571.348972,percent_zrp2o7_t_0803 24.919) Specimen_Displacement(height_zrp2o7_t_0803, 0.14738`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0803 2.3115` site P1 num_posns 8 x xp1_t_0803 0.39572` y xp1_t_0803 0.39572` z xp1_t_0803 0.39572` occ P 1 beq bvaluep_t_0803 2.3186` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0803 5.9213` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0803 10.6103` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 10.0708129 scale scale_si_t_0803 0.0000752505` prm lpa_si_t_0803 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0803)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0803)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0803)-1)) );:5.44167` Cubic(=lpa_si_t_0803;:5.44167`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0803 161.137668,percent_si_t_0803 31.924) Specimen_Displacement(height_si_t_0803, =height_zrp2o7_t_0803;: 0.14738`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0803 3.4813` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.64873886 scale scale_al2o3_t_0803 0.0000233353` prm !lpa_al2o3_t_0803 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0803-273) + ax2_al2o3 (t_0803-273)^2);:4.77812` prm !lpc_al2o3_t_0803 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0803-273) + cx2_al2o3 (t_0803-273)^2);:13.04873` Trigonal(=lpa_al2o3_t_0803;:4.77812`,=lpc_al2o3_t_0803;:13.04873`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0803 257.995893,percent_al2o3_t_0803 43.157) Specimen_Displacement(height_al2o3_t_0803, =height_zrp2o7_t_0803;: 0.14738`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0803 2.4072` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0803 2.5057` '------------------------------------------------- ' Output key refined parameters for temperature range t_0803 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0803, " \nTemp: %11.5f") Out(t_0803, " %11.5f") Out(delta_t_0803, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0803, "%11.5f") Out(lpa_zrp2o7_t_0803, "%11.5f") Out(lpa_si_t_0803, "%11.5f") Out(lpa_al2o3_t_0803, "%11.5f") Out(lpc_al2o3_t_0803, "%11.5f") Out(percent_zrp2o7_t_0803, "%11.5f") Out(percent_si_t_0803, "%11.5f") Out(percent_al2o3_t_0803, "%11.5f") Out(scale_zrp2o7_t_0803, "%15.9f") Out(scale_si_t_0803, "%15.9f") Out(scale_al2o3_t_0803, "%15.9f") Out(bvaluezr_t_0803 , "%11.5f") Out(bvaluep_t_0803 , "%11.5f") Out(bvalueO1_t_0803 , "%11.5f") Out(bvalueO2_t_0803 , "%11.5f") Out(bvaluesi_t_0803 , "%11.5f") Out(bvaluea1_t_0803 , "%11.5f") Out(bvalueo3_t_0803 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0803.xyd) #endif #endif /* **** Coordinates for temperature -> 853 */ #ifdef use_t_0853 RAW(filename) information 'the information macro above introduces details here range r_t_0853 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.15200519` -2.14829175` -0.573213286` 0.436316379` -1.77482975` 1.81667617` -0.874661455` 0.471767939` 0.449857176` -0.572117757` 0.792822465` -0.423648368` 0.231067005` -0.181488274` -0.204758241` 0.253693767` -0.214055908` 0.0134489834` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0853 = T_calibration_a + (T_calibration_b * ((set_t_0853-t_middle))/tra2) + (T_calibration_c * (((set_t_0853-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0853-t_middle)/tra2) ^ 3));: 23.46808` prm !t_0853 = set_t_0853 + delta_t_0853;:876.46808` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.07031137 scale scale_zrp2o7_t_0853 0.0000036619` Cubic(lpa_zrp2o7_t_0853 8.29896`) MVW( 1060.670, vol_zrp2o7_t_0853 571.57209,percent_zrp2o7_t_0853 27.670) Specimen_Displacement(height_zrp2o7_t_0853, 0.12654`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0853 2.6205` site P1 num_posns 8 x xp1_t_0853 0.39571` y xp1_t_0853 0.39571` z xp1_t_0853 0.39571` occ P 1 beq bvaluep_t_0853 2.9114` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0853 5.3480` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0853 10.1113` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.91966622 scale scale_si_t_0853 0.0000684116` prm lpa_si_t_0853 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0853)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0853)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0853)-1)) );:5.44276` Cubic(=lpa_si_t_0853;:5.44276`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0853 161.234636,percent_si_t_0853 30.889) Specimen_Displacement(height_si_t_0853, =height_zrp2o7_t_0853;: 0.12654`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0853 2.9288` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.29994654 scale scale_al2o3_t_0853 0.0000210387` prm !lpa_al2o3_t_0853 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0853-273) + ax2_al2o3 (t_0853-273)^2);:4.78010` prm !lpc_al2o3_t_0853 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0853-273) + cx2_al2o3 (t_0853-273)^2);:13.05470` Trigonal(=lpa_al2o3_t_0853;:4.78010`,=lpc_al2o3_t_0853;:13.05470`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0853 258.328192,percent_al2o3_t_0853 41.441) Specimen_Displacement(height_al2o3_t_0853, =height_zrp2o7_t_0853;: 0.12654`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0853 1.8939` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0853 1.7850` '------------------------------------------------- ' Output key refined parameters for temperature range t_0853 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0853, " \nTemp: %11.5f") Out(t_0853, " %11.5f") Out(delta_t_0853, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0853, "%11.5f") Out(lpa_zrp2o7_t_0853, "%11.5f") Out(lpa_si_t_0853, "%11.5f") Out(lpa_al2o3_t_0853, "%11.5f") Out(lpc_al2o3_t_0853, "%11.5f") Out(percent_zrp2o7_t_0853, "%11.5f") Out(percent_si_t_0853, "%11.5f") Out(percent_al2o3_t_0853, "%11.5f") Out(scale_zrp2o7_t_0853, "%15.9f") Out(scale_si_t_0853, "%15.9f") Out(scale_al2o3_t_0853, "%15.9f") Out(bvaluezr_t_0853 , "%11.5f") Out(bvaluep_t_0853 , "%11.5f") Out(bvalueO1_t_0853 , "%11.5f") Out(bvalueO2_t_0853 , "%11.5f") Out(bvaluesi_t_0853 , "%11.5f") Out(bvaluea1_t_0853 , "%11.5f") Out(bvalueo3_t_0853 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0853.xyd) #endif #endif /* **** Coordinates for temperature -> 903 */ #ifdef use_t_0903 RAW(filename) information 'the information macro above introduces details here range r_t_0903 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.13911184` -2.05154053` -0.679723834` 0.630981886` -1.96282553` 1.78594543` -0.905646451` 0.392324904` 0.131301723` -0.482569755` 0.636324004` -0.400497738` 0.336406181` -0.0340081836` -0.123617269` 0.430375336` -0.389912514` 0.257753791` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0903 = T_calibration_a + (T_calibration_b * ((set_t_0903-t_middle))/tra2) + (T_calibration_c * (((set_t_0903-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0903-t_middle)/tra2) ^ 3));: 20.70165` prm !t_0903 = set_t_0903 + delta_t_0903;:923.70165` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 6.09886686 scale scale_zrp2o7_t_0903 0.0000034188` Cubic(lpa_zrp2o7_t_0903 8.29960`) MVW( 1060.670, vol_zrp2o7_t_0903 571.704336,percent_zrp2o7_t_0903 24.962) Specimen_Displacement(height_zrp2o7_t_0903, 0.10865`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0903 2.0055` site P1 num_posns 8 x xp1_t_0903 0.39443` y xp1_t_0903 0.39443` z xp1_t_0903 0.39443` occ P 1 beq bvaluep_t_0903 2.9706` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0903 5.1382` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0903 8.5902` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 10.0170458 scale scale_si_t_0903 0.0000707545` prm lpa_si_t_0903 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0903)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0903)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0903)-1)) );:5.44384` Cubic(=lpa_si_t_0903;:5.44384`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0903 161.330737,percent_si_t_0903 30.882) Specimen_Displacement(height_si_t_0903, =height_zrp2o7_t_0903;: 0.10865`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0903 3.3801` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.72221862 scale scale_al2o3_t_0903 0.0000231742` prm !lpa_al2o3_t_0903 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0903-273) + ax2_al2o3 (t_0903-273)^2);:4.78209` prm !lpc_al2o3_t_0903 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0903-273) + cx2_al2o3 (t_0903-273)^2);:13.06072` Trigonal(=lpa_al2o3_t_0903;:4.78209`,=lpc_al2o3_t_0903;:13.06072`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0903 258.661896,percent_al2o3_t_0903 44.156) Specimen_Displacement(height_al2o3_t_0903, =height_zrp2o7_t_0903;: 0.10865`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0903 2.3126` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0903 1.8349` '------------------------------------------------- ' Output key refined parameters for temperature range t_0903 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0903, " \nTemp: %11.5f") Out(t_0903, " %11.5f") Out(delta_t_0903, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0903, "%11.5f") Out(lpa_zrp2o7_t_0903, "%11.5f") Out(lpa_si_t_0903, "%11.5f") Out(lpa_al2o3_t_0903, "%11.5f") Out(lpc_al2o3_t_0903, "%11.5f") Out(percent_zrp2o7_t_0903, "%11.5f") Out(percent_si_t_0903, "%11.5f") Out(percent_al2o3_t_0903, "%11.5f") Out(scale_zrp2o7_t_0903, "%15.9f") Out(scale_si_t_0903, "%15.9f") Out(scale_al2o3_t_0903, "%15.9f") Out(bvaluezr_t_0903 , "%11.5f") Out(bvaluep_t_0903 , "%11.5f") Out(bvalueO1_t_0903 , "%11.5f") Out(bvalueO2_t_0903 , "%11.5f") Out(bvaluesi_t_0903 , "%11.5f") Out(bvaluea1_t_0903 , "%11.5f") Out(bvalueo3_t_0903 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0903.xyd) #endif #endif /* **** Coordinates for temperature -> 953 */ #ifdef use_t_0953 RAW(filename) information 'the information macro above introduces details here range r_t_0953 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.17300452` -1.95939413` -0.578544519` 0.603095566` -1.78672622` 1.81786503` -0.659960702` 0.348055218` 0.553808528` -0.657678876` 0.755882011` -0.657097705` 0.34683565` -0.14388383` -0.038920633` 0.379664379` -0.211707308` 0.0671908225` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0953 = T_calibration_a + (T_calibration_b * ((set_t_0953-t_middle))/tra2) + (T_calibration_c * (((set_t_0953-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0953-t_middle)/tra2) ^ 3));: 17.03131` prm !t_0953 = set_t_0953 + delta_t_0953;:970.03131` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.2033839 scale scale_zrp2o7_t_0953 0.0000034482` Cubic(lpa_zrp2o7_t_0953 8.29927`) MVW( 1060.670, vol_zrp2o7_t_0953 571.636144,percent_zrp2o7_t_0953 26.151) Specimen_Displacement(height_zrp2o7_t_0953, 0.09138`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0953 2.2799` site P1 num_posns 8 x xp1_t_0953 0.39479` y xp1_t_0953 0.39479` z xp1_t_0953 0.39479` occ P 1 beq bvaluep_t_0953 2.5602` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0953 5.7613` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0953 7.3577` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 6.12476902 scale scale_si_t_0953 0.0000672950` prm lpa_si_t_0953 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0953)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0953)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0953)-1)) );:5.44491` Cubic(=lpa_si_t_0953;:5.44491`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0953 161.425773,percent_si_t_0953 30.529) Specimen_Displacement(height_si_t_0953, =height_zrp2o7_t_0953;: 0.09138`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0953 3.3888` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.26165351 scale scale_al2o3_t_0953 0.0000218581` prm !lpa_al2o3_t_0953 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0953-273) + ax2_al2o3 (t_0953-273)^2);:4.78407` prm !lpc_al2o3_t_0953 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0953-273) + cx2_al2o3 (t_0953-273)^2);:13.06676` Trigonal(=lpa_al2o3_t_0953;:4.78407`,=lpc_al2o3_t_0953;:13.06676`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0953 258.99646,percent_al2o3_t_0953 43.320) Specimen_Displacement(height_al2o3_t_0953, =height_zrp2o7_t_0953;: 0.09138`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0953 2.4664` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0953 1.5592` '------------------------------------------------- ' Output key refined parameters for temperature range t_0953 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0953, " \nTemp: %11.5f") Out(t_0953, " %11.5f") Out(delta_t_0953, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0953, "%11.5f") Out(lpa_zrp2o7_t_0953, "%11.5f") Out(lpa_si_t_0953, "%11.5f") Out(lpa_al2o3_t_0953, "%11.5f") Out(lpc_al2o3_t_0953, "%11.5f") Out(percent_zrp2o7_t_0953, "%11.5f") Out(percent_si_t_0953, "%11.5f") Out(percent_al2o3_t_0953, "%11.5f") Out(scale_zrp2o7_t_0953, "%15.9f") Out(scale_si_t_0953, "%15.9f") Out(scale_al2o3_t_0953, "%15.9f") Out(bvaluezr_t_0953 , "%11.5f") Out(bvaluep_t_0953 , "%11.5f") Out(bvalueO1_t_0953 , "%11.5f") Out(bvalueO2_t_0953 , "%11.5f") Out(bvaluesi_t_0953 , "%11.5f") Out(bvaluea1_t_0953 , "%11.5f") Out(bvalueo3_t_0953 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0953.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1003 RAW(filename) information 'the information macro above introduces details here range r_t_1003 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.03552689` -1.93443396` -0.689230789` 0.716876365` -1.97863504` 1.90379183` -0.985172829` 0.257640233` 0.422239229` -0.548115828` 0.587308958` -0.59781434` 0.245526834` -0.228734614` -0.0592292255` 0.401426134` -0.161035144` 0.138475689` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1003 = T_calibration_a + (T_calibration_b * ((set_t_1003-t_middle))/tra2) + (T_calibration_c * (((set_t_1003-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1003-t_middle)/tra2) ^ 3));: 12.43693` prm !t_1003 = set_t_1003 + delta_t_1003;:1015.43693` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.04327973 scale scale_zrp2o7_t_1003 0.0000035167` Cubic(lpa_zrp2o7_t_1003 8.29993`) MVW( 1060.670, vol_zrp2o7_t_1003 571.772533,percent_zrp2o7_t_1003 26.298) Specimen_Displacement(height_zrp2o7_t_1003, 0.07217`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1003 2.5004` site P1 num_posns 8 x xp1_t_1003 0.39413` y xp1_t_1003 0.39413` z xp1_t_1003 0.39413` occ P 1 beq bvaluep_t_1003 2.5297` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1003 5.5762` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1003 7.5812` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 8.49424903 scale scale_si_t_1003 0.0000702005` prm lpa_si_t_1003 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1003)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1003)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1003)-1)) );:5.44597` Cubic(=lpa_si_t_1003;:5.44597`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1003 161.519572,percent_si_t_1003 31.414) Specimen_Displacement(height_si_t_1003, =height_zrp2o7_t_1003;: 0.07217`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1003 3.8934` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.96023917 scale scale_al2o3_t_1003 0.0000216172` prm !lpa_al2o3_t_1003 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1003-273) + ax2_al2o3 (t_1003-273)^2);:4.78605` prm !lpc_al2o3_t_1003 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1003-273) + cx2_al2o3 (t_1003-273)^2);:13.07283` Trigonal(=lpa_al2o3_t_1003;:4.78605`,=lpc_al2o3_t_1003;:13.07283`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1003 259.33133,percent_al2o3_t_1003 42.289) Specimen_Displacement(height_al2o3_t_1003, =height_zrp2o7_t_1003;: 0.07217`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1003 2.3032` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1003 1.6517` '------------------------------------------------- ' Output key refined parameters for temperature range t_1003 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1003, " \nTemp: %11.5f") Out(t_1003, " %11.5f") Out(delta_t_1003, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1003, "%11.5f") Out(lpa_zrp2o7_t_1003, "%11.5f") Out(lpa_si_t_1003, "%11.5f") Out(lpa_al2o3_t_1003, "%11.5f") Out(lpc_al2o3_t_1003, "%11.5f") Out(percent_zrp2o7_t_1003, "%11.5f") Out(percent_si_t_1003, "%11.5f") Out(percent_al2o3_t_1003, "%11.5f") Out(scale_zrp2o7_t_1003, "%15.9f") Out(scale_si_t_1003, "%15.9f") Out(scale_al2o3_t_1003, "%15.9f") Out(bvaluezr_t_1003 , "%11.5f") Out(bvaluep_t_1003 , "%11.5f") Out(bvalueO1_t_1003 , "%11.5f") Out(bvalueO2_t_1003 , "%11.5f") Out(bvaluesi_t_1003 , "%11.5f") Out(bvaluea1_t_1003 , "%11.5f") Out(bvalueo3_t_1003 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1003.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1053 RAW(filename) information 'the information macro above introduces details here range r_t_1053 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.14941116` -2.00829372` -0.736366271` 0.675755531` -2.00595012` 1.78363515` -1.0247438` 0.328663166` 0.305159765` -0.610199675` 0.604019305` -0.513669712` 0.0922025029` -0.198039961` -0.060337835` 0.232866969` -0.185609507` 0.0371937171` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1053 = T_calibration_a + (T_calibration_b * ((set_t_1053-t_middle))/tra2) + (T_calibration_c * (((set_t_1053-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1053-t_middle)/tra2) ^ 3));: 6.89837` prm !t_1053 = set_t_1053 + delta_t_1053;:1059.89837` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.39211355 scale scale_zrp2o7_t_1053 0.0000033355` Cubic(lpa_zrp2o7_t_1053 8.29971`) MVW( 1060.670, vol_zrp2o7_t_1053 571.727068,percent_zrp2o7_t_1053 25.852) Specimen_Displacement(height_zrp2o7_t_1053, 0.05286`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1053 2.4574` site P1 num_posns 8 x xp1_t_1053 0.39563` y xp1_t_1053 0.39563` z xp1_t_1053 0.39563` occ P 1 beq bvaluep_t_1053 2.9448` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1053 5.2635` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1053 9.2003` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.39787151 scale scale_si_t_1053 0.0000701644` prm lpa_si_t_1053 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1053)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1053)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1053)-1)) );:5.44701` Cubic(=lpa_si_t_1053;:5.44701`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1053 161.611985,percent_si_t_1053 32.564) Specimen_Displacement(height_si_t_1053, =height_zrp2o7_t_1053;: 0.05286`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1053 3.8355` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.9232116 scale scale_al2o3_t_1053 0.0000204812` prm !lpa_al2o3_t_1053 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1053-273) + ax2_al2o3 (t_1053-273)^2);:4.78803` prm !lpc_al2o3_t_1053 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1053-273) + cx2_al2o3 (t_1053-273)^2);:13.07890` Trigonal(=lpa_al2o3_t_1053;:4.78803`,=lpc_al2o3_t_1053;:13.07890`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1053 259.665948,percent_al2o3_t_1053 41.584) Specimen_Displacement(height_al2o3_t_1053, =height_zrp2o7_t_1053;: 0.05286`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1053 2.2242` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1053 1.6347` '------------------------------------------------- ' Output key refined parameters for temperature range t_1053 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1053, " \nTemp: %11.5f") Out(t_1053, " %11.5f") Out(delta_t_1053, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1053, "%11.5f") Out(lpa_zrp2o7_t_1053, "%11.5f") Out(lpa_si_t_1053, "%11.5f") Out(lpa_al2o3_t_1053, "%11.5f") Out(lpc_al2o3_t_1053, "%11.5f") Out(percent_zrp2o7_t_1053, "%11.5f") Out(percent_si_t_1053, "%11.5f") Out(percent_al2o3_t_1053, "%11.5f") Out(scale_zrp2o7_t_1053, "%15.9f") Out(scale_si_t_1053, "%15.9f") Out(scale_al2o3_t_1053, "%15.9f") Out(bvaluezr_t_1053 , "%11.5f") Out(bvaluep_t_1053 , "%11.5f") Out(bvalueO1_t_1053 , "%11.5f") Out(bvalueO2_t_1053 , "%11.5f") Out(bvaluesi_t_1053 , "%11.5f") Out(bvaluea1_t_1053 , "%11.5f") Out(bvalueo3_t_1053 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1053.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1103 RAW(filename) information 'the information macro above introduces details here range r_t_1103 'the range number is picked up from the corresponding macro on the #define line bkg @ 5.96007986` -1.81054957` -0.854325643` 0.801691703` -2.1958411` 1.93860427` -0.943565415` 0.382192441` 0.328589003` -0.695754809` 0.599730476` -0.461889079` 0.301976471` -0.138996117` -0.189964515` 0.328250272` -0.291885119` 0.0270309182` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1103 = T_calibration_a + (T_calibration_b * ((set_t_1103-t_middle))/tra2) + (T_calibration_c * (((set_t_1103-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1103-t_middle)/tra2) ^ 3));: 0.39549` prm !t_1103 = set_t_1103 + delta_t_1103;:1103.39549` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.02339794 scale scale_zrp2o7_t_1103 0.0000034001` Cubic(lpa_zrp2o7_t_1103 8.29997`) MVW( 1060.670, vol_zrp2o7_t_1103 571.7808,percent_zrp2o7_t_1103 26.512) Specimen_Displacement(height_zrp2o7_t_1103, 0.03457`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1103 2.6252` site P1 num_posns 8 x xp1_t_1103 0.39574` y xp1_t_1103 0.39574` z xp1_t_1103 0.39574` occ P 1 beq bvaluep_t_1103 2.6409` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1103 4.7385` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1103 10.3417` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 8.70783151 scale scale_si_t_1103 0.0000675084` prm lpa_si_t_1103 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1103)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1103)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1103)-1)) );:5.44803` Cubic(=lpa_si_t_1103;:5.44803`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1103 161.702881,percent_si_t_1103 31.535) Specimen_Displacement(height_si_t_1103, =height_zrp2o7_t_1103;: 0.03457`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1103 3.9564` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.88964183 scale scale_al2o3_t_1103 0.0000205141` prm !lpa_al2o3_t_1103 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1103-273) + ax2_al2o3 (t_1103-273)^2);:4.78999` prm !lpc_al2o3_t_1103 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1103-273) + cx2_al2o3 (t_1103-273)^2);:13.08497` Trigonal(=lpa_al2o3_t_1103;:4.78999`,=lpc_al2o3_t_1103;:13.08497`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1103 259.999752,percent_al2o3_t_1103 41.953) Specimen_Displacement(height_al2o3_t_1103, =height_zrp2o7_t_1103;: 0.03457`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1103 2.2340` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1103 1.8561` '------------------------------------------------- ' Output key refined parameters for temperature range t_1103 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1103, " \nTemp: %11.5f") Out(t_1103, " %11.5f") Out(delta_t_1103, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1103, "%11.5f") Out(lpa_zrp2o7_t_1103, "%11.5f") Out(lpa_si_t_1103, "%11.5f") Out(lpa_al2o3_t_1103, "%11.5f") Out(lpc_al2o3_t_1103, "%11.5f") Out(percent_zrp2o7_t_1103, "%11.5f") Out(percent_si_t_1103, "%11.5f") Out(percent_al2o3_t_1103, "%11.5f") Out(scale_zrp2o7_t_1103, "%15.9f") Out(scale_si_t_1103, "%15.9f") Out(scale_al2o3_t_1103, "%15.9f") Out(bvaluezr_t_1103 , "%11.5f") Out(bvaluep_t_1103 , "%11.5f") Out(bvalueO1_t_1103 , "%11.5f") Out(bvalueO2_t_1103 , "%11.5f") Out(bvaluesi_t_1103 , "%11.5f") Out(bvaluea1_t_1103 , "%11.5f") Out(bvalueo3_t_1103 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1103.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1153 RAW(filename) information 'the information macro above introduces details here range r_t_1153 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.14220098` -2.07528026` -0.765736013` 0.913796433` -2.11522513` 2.06698033` -1.11063485` 0.381565505` 0.404571151` -0.491271696` 0.647533445` -0.397275166` 0.125640734` -0.0732636715` -0.24110272` 0.232739996` -0.156178937` 0.0690624295` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1153 = T_calibration_a + (T_calibration_b * ((set_t_1153-t_middle))/tra2) + (T_calibration_c * (((set_t_1153-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1153-t_middle)/tra2) ^ 3));: -7.09184` prm !t_1153 = set_t_1153 + delta_t_1153;:1145.90816` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.65836212 scale scale_zrp2o7_t_1153 0.0000033272` Cubic(lpa_zrp2o7_t_1153 8.29973`) MVW( 1060.670, vol_zrp2o7_t_1153 571.731201,percent_zrp2o7_t_1153 25.962) Specimen_Displacement(height_zrp2o7_t_1153, 0.01148`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1153 2.7703` site P1 num_posns 8 x xp1_t_1153 0.39769` y xp1_t_1153 0.39769` z xp1_t_1153 0.39769` occ P 1 beq bvaluep_t_1153 2.5239` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1153 4.8763` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1153 9.1298` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 11.8156475 scale scale_si_t_1153 0.0000693975` prm lpa_si_t_1153 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1153)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1153)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1153)-1)) );:5.44903` Cubic(=lpa_si_t_1153;:5.44903`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1153 161.792142,percent_si_t_1153 32.461) Specimen_Displacement(height_si_t_1153, =height_zrp2o7_t_1153;: 0.01148`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1153 4.3807` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.95294987 scale scale_al2o3_t_1153 0.0000202886` prm !lpa_al2o3_t_1153 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1153-273) + ax2_al2o3 (t_1153-273)^2);:4.79194` prm !lpc_al2o3_t_1153 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1153-273) + cx2_al2o3 (t_1153-273)^2);:13.09103` Trigonal(=lpa_al2o3_t_1153;:4.79194`,=lpc_al2o3_t_1153;:13.09103`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1153 260.332172,percent_al2o3_t_1153 41.577) Specimen_Displacement(height_al2o3_t_1153, =height_zrp2o7_t_1153;: 0.01148`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1153 2.0935` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1153 2.1197` '------------------------------------------------- ' Output key refined parameters for temperature range t_1153 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1153, " \nTemp: %11.5f") Out(t_1153, " %11.5f") Out(delta_t_1153, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1153, "%11.5f") Out(lpa_zrp2o7_t_1153, "%11.5f") Out(lpa_si_t_1153, "%11.5f") Out(lpa_al2o3_t_1153, "%11.5f") Out(lpc_al2o3_t_1153, "%11.5f") Out(percent_zrp2o7_t_1153, "%11.5f") Out(percent_si_t_1153, "%11.5f") Out(percent_al2o3_t_1153, "%11.5f") Out(scale_zrp2o7_t_1153, "%15.9f") Out(scale_si_t_1153, "%15.9f") Out(scale_al2o3_t_1153, "%15.9f") Out(bvaluezr_t_1153 , "%11.5f") Out(bvaluep_t_1153 , "%11.5f") Out(bvalueO1_t_1153 , "%11.5f") Out(bvalueO2_t_1153 , "%11.5f") Out(bvaluesi_t_1153 , "%11.5f") Out(bvaluea1_t_1153 , "%11.5f") Out(bvalueo3_t_1153 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1153.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1173 RAW(filename) information 'the information macro above introduces details here range r_t_1173 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.15597441` -2.06244366` -0.621116828` 0.842579736` -1.931228` 1.95507168` -0.961121157` 0.505217081` 0.362605492` -0.554585356` 0.725475915` -0.511592775` 0.339098608` -0.0626161566` -0.120097884` 0.451829092` -0.153581369` 0.0185932955` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1173 = T_calibration_a + (T_calibration_b * ((set_t_1173-t_middle))/tra2) + (T_calibration_c * (((set_t_1173-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1173-t_middle)/tra2) ^ 3));: -10.36693` prm !t_1173 = set_t_1173 + delta_t_1173;:1162.63307` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.73641975 scale scale_zrp2o7_t_1173 0.0000033240` Cubic(lpa_zrp2o7_t_1173 8.29933`) MVW( 1060.670, vol_zrp2o7_t_1173 571.648542,percent_zrp2o7_t_1173 26.750) Specimen_Displacement(height_zrp2o7_t_1173, 0.00454`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1173 3.0690` site P1 num_posns 8 x xp1_t_1173 0.39780` y xp1_t_1173 0.39780` z xp1_t_1173 0.39780` occ P 1 beq bvaluep_t_1173 3.5706` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1173 5.3378` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1173 9.7100` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 9.45767425 scale scale_si_t_1173 0.0000618761` prm lpa_si_t_1173 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1173)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1173)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1173)-1)) );:5.44942` Cubic(=lpa_si_t_1173;:5.44942`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1173 161.827365,percent_si_t_1173 29.860) Specimen_Displacement(height_si_t_1173, =height_zrp2o7_t_1173;: 0.00454`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1173 3.5925` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.1401602 scale scale_al2o3_t_1173 0.0000205164` prm !lpa_al2o3_t_1173 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1173-273) + ax2_al2o3 (t_1173-273)^2);:4.79272` prm !lpc_al2o3_t_1173 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1173-273) + cx2_al2o3 (t_1173-273)^2);:13.09345` Trigonal(=lpa_al2o3_t_1173;:4.79272`,=lpc_al2o3_t_1173;:13.09345`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1173 260.464626,percent_al2o3_t_1173 43.390) Specimen_Displacement(height_al2o3_t_1173, =height_zrp2o7_t_1173;: 0.00454`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1173 2.6630` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1173 1.9744` '------------------------------------------------- ' Output key refined parameters for temperature range t_1173 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1173, " \nTemp: %11.5f") Out(t_1173, " %11.5f") Out(delta_t_1173, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1173, "%11.5f") Out(lpa_zrp2o7_t_1173, "%11.5f") Out(lpa_si_t_1173, "%11.5f") Out(lpa_al2o3_t_1173, "%11.5f") Out(lpc_al2o3_t_1173, "%11.5f") Out(percent_zrp2o7_t_1173, "%11.5f") Out(percent_si_t_1173, "%11.5f") Out(percent_al2o3_t_1173, "%11.5f") Out(scale_zrp2o7_t_1173, "%15.9f") Out(scale_si_t_1173, "%15.9f") Out(scale_al2o3_t_1173, "%15.9f") Out(bvaluezr_t_1173 , "%11.5f") Out(bvaluep_t_1173 , "%11.5f") Out(bvalueO1_t_1173 , "%11.5f") Out(bvalueO2_t_1173 , "%11.5f") Out(bvaluesi_t_1173 , "%11.5f") Out(bvaluea1_t_1173 , "%11.5f") Out(bvalueo3_t_1173 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1173.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1152 RAW(filename) information 'the information macro above introduces details here range r_t_1152 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.15486996` -2.2022345` -0.764449158` 0.669391108` -2.22627785` 1.96313128` -1.13675499` 0.460581275` 0.345944872` -0.421211703` 0.586048709` -0.553227341` 0.222109137` -0.264784987` -0.279598369` 0.518234163` -0.345923891` 0.205321601` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1152 = T_calibration_a + (T_calibration_b * ((set_t_1152-t_middle))/tra2) + (T_calibration_c * (((set_t_1152-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1152-t_middle)/tra2) ^ 3));: -6.93231` prm !t_1152 = set_t_1152 + delta_t_1152;:1145.06769` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.6977308 scale scale_zrp2o7_t_1152 0.0000032066` Cubic(lpa_zrp2o7_t_1152 8.29994`) MVW( 1060.670, vol_zrp2o7_t_1152 571.7746,percent_zrp2o7_t_1152 26.158) Specimen_Displacement(height_zrp2o7_t_1152, 0.00894`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1152 2.6701` site P1 num_posns 8 x xp1_t_1152 0.39420` y xp1_t_1152 0.39420` z xp1_t_1152 0.39420` occ P 1 beq bvaluep_t_1152 1.9168` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1152 5.8596` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1152 10.7213` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 9.22497151 scale scale_si_t_1152 0.0000611495` prm lpa_si_t_1152 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1152)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1152)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1152)-1)) );:5.44901` Cubic(=lpa_si_t_1152;:5.44901`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1152 161.790374,percent_si_t_1152 29.900) Specimen_Displacement(height_si_t_1152, =height_zrp2o7_t_1152;: 0.00894`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1152 3.8321` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 7.89563849 scale scale_al2o3_t_1152 0.0000205130` prm !lpa_al2o3_t_1152 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1152-273) + ax2_al2o3 (t_1152-273)^2);:4.79190` prm !lpc_al2o3_t_1152 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1152-273) + cx2_al2o3 (t_1152-273)^2);:13.09091` Trigonal(=lpa_al2o3_t_1152;:4.79190`,=lpc_al2o3_t_1152;:13.09091`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1152 260.325541,percent_al2o3_t_1152 43.942) Specimen_Displacement(height_al2o3_t_1152, =height_zrp2o7_t_1152;: 0.00894`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1152 2.6561` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1152 1.3556` '------------------------------------------------- ' Output key refined parameters for temperature range t_1152 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1152, " \nTemp: %11.5f") Out(t_1152, " %11.5f") Out(delta_t_1152, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1152, "%11.5f") Out(lpa_zrp2o7_t_1152, "%11.5f") Out(lpa_si_t_1152, "%11.5f") Out(lpa_al2o3_t_1152, "%11.5f") Out(lpc_al2o3_t_1152, "%11.5f") Out(percent_zrp2o7_t_1152, "%11.5f") Out(percent_si_t_1152, "%11.5f") Out(percent_al2o3_t_1152, "%11.5f") Out(scale_zrp2o7_t_1152, "%15.9f") Out(scale_si_t_1152, "%15.9f") Out(scale_al2o3_t_1152, "%15.9f") Out(bvaluezr_t_1152 , "%11.5f") Out(bvaluep_t_1152 , "%11.5f") Out(bvalueO1_t_1152 , "%11.5f") Out(bvalueO2_t_1152 , "%11.5f") Out(bvaluesi_t_1152 , "%11.5f") Out(bvaluea1_t_1152 , "%11.5f") Out(bvalueo3_t_1152 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1152.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1102 RAW(filename) information 'the information macro above introduces details here range r_t_1102 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.13316998` -2.22856196` -0.592403508` 0.811067014` -2.24523571` 2.01276065` -1.0291136` 0.510495338` 0.218164187` -0.466943197` 0.654125055` -0.455638809` 0.30393763` -0.128851735` -0.117904485` 0.490020847` -0.157955341` 0.0626688005` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1102 = T_calibration_a + (T_calibration_b * ((set_t_1102-t_middle))/tra2) + (T_calibration_c * (((set_t_1102-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1102-t_middle)/tra2) ^ 3));: 0.53513` prm !t_1102 = set_t_1102 + delta_t_1102;:1102.53513` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.60897051 scale scale_zrp2o7_t_1102 0.0000032758` Cubic(lpa_zrp2o7_t_1102 8.30007`) MVW( 1060.670, vol_zrp2o7_t_1102 571.801467,percent_zrp2o7_t_1102 26.430) Specimen_Displacement(height_zrp2o7_t_1102, 0.02800`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1102 2.3427` site P1 num_posns 8 x xp1_t_1102 0.39341` y xp1_t_1102 0.39341` z xp1_t_1102 0.39341` occ P 1 beq bvaluep_t_1102 2.3050` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1102 7.5529` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1102 8.4123` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.17362338 scale scale_si_t_1102 0.0000609760` prm lpa_si_t_1102 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1102)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1102)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1102)-1)) );:5.44801` Cubic(=lpa_si_t_1102;:5.44801`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1102 161.701079,percent_si_t_1102 29.471) Specimen_Displacement(height_si_t_1102, =height_zrp2o7_t_1102;: 0.02800`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1102 3.9373` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 7.00170341 scale scale_al2o3_t_1102 0.0000208408` prm !lpa_al2o3_t_1102 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1102-273) + ax2_al2o3 (t_1102-273)^2);:4.78995` prm !lpc_al2o3_t_1102 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1102-273) + cx2_al2o3 (t_1102-273)^2);:13.08485` Trigonal(=lpa_al2o3_t_1102;:4.78995`,=lpc_al2o3_t_1102;:13.08485`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1102 259.993087,percent_al2o3_t_1102 44.098) Specimen_Displacement(height_al2o3_t_1102, =height_zrp2o7_t_1102;: 0.02800`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1102 2.4163` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1102 1.6126` '------------------------------------------------- ' Output key refined parameters for temperature range t_1102 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1102, " \nTemp: %11.5f") Out(t_1102, " %11.5f") Out(delta_t_1102, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1102, "%11.5f") Out(lpa_zrp2o7_t_1102, "%11.5f") Out(lpa_si_t_1102, "%11.5f") Out(lpa_al2o3_t_1102, "%11.5f") Out(lpc_al2o3_t_1102, "%11.5f") Out(percent_zrp2o7_t_1102, "%11.5f") Out(percent_si_t_1102, "%11.5f") Out(percent_al2o3_t_1102, "%11.5f") Out(scale_zrp2o7_t_1102, "%15.9f") Out(scale_si_t_1102, "%15.9f") Out(scale_al2o3_t_1102, "%15.9f") Out(bvaluezr_t_1102 , "%11.5f") Out(bvaluep_t_1102 , "%11.5f") Out(bvalueO1_t_1102 , "%11.5f") Out(bvalueO2_t_1102 , "%11.5f") Out(bvaluesi_t_1102 , "%11.5f") Out(bvaluea1_t_1102 , "%11.5f") Out(bvalueo3_t_1102 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1102.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1052 RAW(filename) information 'the information macro above introduces details here range r_t_1052 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.28698622` -2.26353935` -0.670352479` 0.818613672` -2.14722619` 2.1131192` -1.09270518` 0.40281889` 0.330830068` -0.654422712` 0.820336577` -0.457756682` 0.113380847` -0.201361376` -0.287573818` 0.311880587` -0.331205098` -0.00446701222` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1052 = T_calibration_a + (T_calibration_b * ((set_t_1052-t_middle))/tra2) + (T_calibration_c * (((set_t_1052-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1052-t_middle)/tra2) ^ 3));: 7.01852` prm !t_1052 = set_t_1052 + delta_t_1052;:1059.01852` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.39586336 scale scale_zrp2o7_t_1052 0.0000033302` Cubic(lpa_zrp2o7_t_1052 8.29965`) MVW( 1060.670, vol_zrp2o7_t_1052 571.714669,percent_zrp2o7_t_1052 26.737) Specimen_Displacement(height_zrp2o7_t_1052, 0.04824`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1052 2.5006` site P1 num_posns 8 x xp1_t_1052 0.39462` y xp1_t_1052 0.39462` z xp1_t_1052 0.39462` occ P 1 beq bvaluep_t_1052 3.1129` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1052 6.1327` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1052 9.4259` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 8.5086447 scale scale_si_t_1052 0.0000609537` prm lpa_si_t_1052 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1052)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1052)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1052)-1)) );:5.44699` Cubic(=lpa_si_t_1052;:5.44699`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1052 161.610151,percent_si_t_1052 29.303) Specimen_Displacement(height_si_t_1052, =height_zrp2o7_t_1052;: 0.04824`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1052 3.7763` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.65737622 scale scale_al2o3_t_1052 0.0000209024` prm !lpa_al2o3_t_1052 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1052-273) + ax2_al2o3 (t_1052-273)^2);:4.78799` prm !lpc_al2o3_t_1052 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1052-273) + cx2_al2o3 (t_1052-273)^2);:13.07878` Trigonal(=lpa_al2o3_t_1052;:4.78799`,=lpc_al2o3_t_1052;:13.07878`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1052 259.659262,percent_al2o3_t_1052 43.960) Specimen_Displacement(height_al2o3_t_1052, =height_zrp2o7_t_1052;: 0.04824`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1052 2.5287` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1052 1.4784` '------------------------------------------------- ' Output key refined parameters for temperature range t_1052 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1052, " \nTemp: %11.5f") Out(t_1052, " %11.5f") Out(delta_t_1052, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1052, "%11.5f") Out(lpa_zrp2o7_t_1052, "%11.5f") Out(lpa_si_t_1052, "%11.5f") Out(lpa_al2o3_t_1052, "%11.5f") Out(lpc_al2o3_t_1052, "%11.5f") Out(percent_zrp2o7_t_1052, "%11.5f") Out(percent_si_t_1052, "%11.5f") Out(percent_al2o3_t_1052, "%11.5f") Out(scale_zrp2o7_t_1052, "%15.9f") Out(scale_si_t_1052, "%15.9f") Out(scale_al2o3_t_1052, "%15.9f") Out(bvaluezr_t_1052 , "%11.5f") Out(bvaluep_t_1052 , "%11.5f") Out(bvalueO1_t_1052 , "%11.5f") Out(bvalueO2_t_1052 , "%11.5f") Out(bvaluesi_t_1052 , "%11.5f") Out(bvaluea1_t_1052 , "%11.5f") Out(bvalueo3_t_1052 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1052.xyd) #endif #endif /* **** Coordinates for temperature -> 000 */ #ifdef use_t_1002 RAW(filename) information 'the information macro above introduces details here range r_t_1002 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.28889255` -2.25360136` -0.489396126` 0.875265353` -2.37160619` 2.16696056` -1.11713894` 0.371318565` 0.119989663` -0.804836565` 0.506122873` -0.538018357` 0.185428964` -0.26686089` -0.268975615` 0.340299799` -0.295627869` 0.0641122941` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_1002 = T_calibration_a + (T_calibration_b * ((set_t_1002-t_middle))/tra2) + (T_calibration_c * (((set_t_1002-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_1002-t_middle)/tra2) ^ 3));: 12.53800` prm !t_1002 = set_t_1002 + delta_t_1002;:1014.53800` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.52443268 scale scale_zrp2o7_t_1002 0.0000033228` Cubic(lpa_zrp2o7_t_1002 8.29937`) MVW( 1060.670, vol_zrp2o7_t_1002 571.656808,percent_zrp2o7_t_1002 26.582) Specimen_Displacement(height_zrp2o7_t_1002, 0.06556`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_1002 2.3914` site P1 num_posns 8 x xp1_t_1002 0.39547` y xp1_t_1002 0.39547` z xp1_t_1002 0.39547` occ P 1 beq bvaluep_t_1002 3.3932` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_1002 5.0310` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_1002 7.1409` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.9419282 scale scale_si_t_1002 0.0000598749` prm lpa_si_t_1002 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_1002)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_1002)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_1002)-1)) );:5.44595` Cubic(=lpa_si_t_1002;:5.44595`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_1002 161.517709,percent_si_t_1002 28.668) Specimen_Displacement(height_si_t_1002, =height_zrp2o7_t_1002;: 0.06556`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_1002 3.5342` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 7.47059709 scale scale_al2o3_t_1002 0.0000213797` prm !lpa_al2o3_t_1002 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_1002-273) + ax2_al2o3 (t_1002-273)^2);:4.78601` prm !lpc_al2o3_t_1002 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_1002-273) + cx2_al2o3 (t_1002-273)^2);:13.07271` Trigonal(=lpa_al2o3_t_1002;:4.78601`,=lpc_al2o3_t_1002;:13.07271`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_1002 259.324633,percent_al2o3_t_1002 44.750) Specimen_Displacement(height_al2o3_t_1002, =height_zrp2o7_t_1002;: 0.06556`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_1002 2.4455` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_1002 1.6523` '------------------------------------------------- ' Output key refined parameters for temperature range t_1002 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_1002, " \nTemp: %11.5f") Out(t_1002, " %11.5f") Out(delta_t_1002, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_1002, "%11.5f") Out(lpa_zrp2o7_t_1002, "%11.5f") Out(lpa_si_t_1002, "%11.5f") Out(lpa_al2o3_t_1002, "%11.5f") Out(lpc_al2o3_t_1002, "%11.5f") Out(percent_zrp2o7_t_1002, "%11.5f") Out(percent_si_t_1002, "%11.5f") Out(percent_al2o3_t_1002, "%11.5f") Out(scale_zrp2o7_t_1002, "%15.9f") Out(scale_si_t_1002, "%15.9f") Out(scale_al2o3_t_1002, "%15.9f") Out(bvaluezr_t_1002 , "%11.5f") Out(bvaluep_t_1002 , "%11.5f") Out(bvalueO1_t_1002 , "%11.5f") Out(bvalueO2_t_1002 , "%11.5f") Out(bvaluesi_t_1002 , "%11.5f") Out(bvaluea1_t_1002 , "%11.5f") Out(bvalueo3_t_1002 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_1002.xyd) #endif #endif /* **** Coordinates for temperature -> 952 */ #ifdef use_t_0952 RAW(filename) information 'the information macro above introduces details here range r_t_0952 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.38375073` -2.37205849` -0.715081897` 0.710486319` -2.25273048` 2.0493582` -1.16864113` 0.414916436` 0.3750174` -0.556859368` 0.61314038` -0.574202929` 0.364916373` -0.100249719` -0.180628057` 0.58574478` -0.127917552` 0.282204239` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0952 = T_calibration_a + (T_calibration_b * ((set_t_0952-t_middle))/tra2) + (T_calibration_c * (((set_t_0952-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0952-t_middle)/tra2) ^ 3));: 17.11371` prm !t_0952 = set_t_0952 + delta_t_0952;:969.11371` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.53332194 scale scale_zrp2o7_t_0952 0.0000032125` Cubic(lpa_zrp2o7_t_0952 8.29947`) MVW( 1060.670, vol_zrp2o7_t_0952 571.677472,percent_zrp2o7_t_0952 25.958) Specimen_Displacement(height_zrp2o7_t_0952, 0.08061`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0952 1.9878` site P1 num_posns 8 x xp1_t_0952 0.39302` y xp1_t_0952 0.39302` z xp1_t_0952 0.39302` occ P 1 beq bvaluep_t_0952 2.6145` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0952 4.7664` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0952 8.3097` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.94447186 scale scale_si_t_0952 0.0000601785` prm lpa_si_t_0952 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0952)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0952)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0952)-1)) );:5.44489` Cubic(=lpa_si_t_0952;:5.44489`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0952 161.423884,percent_si_t_0952 29.085) Specimen_Displacement(height_si_t_0952, =height_zrp2o7_t_0952;: 0.08061`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0952 3.5582` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.62379028 scale scale_al2o3_t_0952 0.0000212933` prm !lpa_al2o3_t_0952 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0952-273) + ax2_al2o3 (t_0952-273)^2);:4.78403` prm !lpc_al2o3_t_0952 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0952-273) + cx2_al2o3 (t_0952-273)^2);:13.06664` Trigonal(=lpa_al2o3_t_0952;:4.78403`,=lpc_al2o3_t_0952;:13.06664`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0952 258.989764,percent_al2o3_t_0952 44.957) Specimen_Displacement(height_al2o3_t_0952, =height_zrp2o7_t_0952;: 0.08061`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0952 2.2894` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0952 1.9881` '------------------------------------------------- ' Output key refined parameters for temperature range t_0952 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0952, " \nTemp: %11.5f") Out(t_0952, " %11.5f") Out(delta_t_0952, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0952, "%11.5f") Out(lpa_zrp2o7_t_0952, "%11.5f") Out(lpa_si_t_0952, "%11.5f") Out(lpa_al2o3_t_0952, "%11.5f") Out(lpc_al2o3_t_0952, "%11.5f") Out(percent_zrp2o7_t_0952, "%11.5f") Out(percent_si_t_0952, "%11.5f") Out(percent_al2o3_t_0952, "%11.5f") Out(scale_zrp2o7_t_0952, "%15.9f") Out(scale_si_t_0952, "%15.9f") Out(scale_al2o3_t_0952, "%15.9f") Out(bvaluezr_t_0952 , "%11.5f") Out(bvaluep_t_0952 , "%11.5f") Out(bvalueO1_t_0952 , "%11.5f") Out(bvalueO2_t_0952 , "%11.5f") Out(bvaluesi_t_0952 , "%11.5f") Out(bvaluea1_t_0952 , "%11.5f") Out(bvalueo3_t_0952 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0952.xyd) #endif #endif /* **** Coordinates for temperature -> 902 */ #ifdef use_t_0902 RAW(filename) information 'the information macro above introduces details here range r_t_0902 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.33656631` -2.50958489` -0.505812094` 0.501519221` -2.08706684` 1.76223429` -1.03379899` 0.324419309` 0.358735998` -0.701517334` 0.630844963` -0.647427251` 0.384692973` -0.227539008` -0.15137478` 0.403901102` -0.163211311` 0.135885956` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0902 = T_calibration_a + (T_calibration_b * ((set_t_0902-t_middle))/tra2) + (T_calibration_c * (((set_t_0902-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0902-t_middle)/tra2) ^ 3));: 20.76577` prm !t_0902 = set_t_0902 + delta_t_0902;:922.76577` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.56237358 scale scale_zrp2o7_t_0902 0.0000032970` Cubic(lpa_zrp2o7_t_0902 8.29921`) MVW( 1060.670, vol_zrp2o7_t_0902 571.623746,percent_zrp2o7_t_0902 26.861) Specimen_Displacement(height_zrp2o7_t_0902, 0.09620`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0902 2.4425` site P1 num_posns 8 x xp1_t_0902 0.39654` y xp1_t_0902 0.39654` z xp1_t_0902 0.39654` occ P 1 beq bvaluep_t_0902 2.2152` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0902 5.1916` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0902 9.9273` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.80208265 scale scale_si_t_0902 0.0000550034` prm lpa_si_t_0902 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0902)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0902)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0902)-1)) );:5.44382` Cubic(=lpa_si_t_0902;:5.44382`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0902 161.328825,percent_si_t_0902 26.790) Specimen_Displacement(height_si_t_0902, =height_zrp2o7_t_0902;: 0.09620`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0902 3.0939` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.83946287 scale scale_al2o3_t_0902 0.0000217986` prm !lpa_al2o3_t_0902 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0902-273) + ax2_al2o3 (t_0902-273)^2);:4.78205` prm !lpc_al2o3_t_0902 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0902-273) + cx2_al2o3 (t_0902-273)^2);:13.06060` Trigonal(=lpa_al2o3_t_0902;:4.78205`,=lpc_al2o3_t_0902;:13.06060`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0902 258.655212,percent_al2o3_t_0902 46.349) Specimen_Displacement(height_al2o3_t_0902, =height_zrp2o7_t_0902;: 0.09620`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0902 2.5199` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0902 1.6787` '------------------------------------------------- ' Output key refined parameters for temperature range t_0902 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0902, " \nTemp: %11.5f") Out(t_0902, " %11.5f") Out(delta_t_0902, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0902, "%11.5f") Out(lpa_zrp2o7_t_0902, "%11.5f") Out(lpa_si_t_0902, "%11.5f") Out(lpa_al2o3_t_0902, "%11.5f") Out(lpc_al2o3_t_0902, "%11.5f") Out(percent_zrp2o7_t_0902, "%11.5f") Out(percent_si_t_0902, "%11.5f") Out(percent_al2o3_t_0902, "%11.5f") Out(scale_zrp2o7_t_0902, "%15.9f") Out(scale_si_t_0902, "%15.9f") Out(scale_al2o3_t_0902, "%15.9f") Out(bvaluezr_t_0902 , "%11.5f") Out(bvaluep_t_0902 , "%11.5f") Out(bvalueO1_t_0902 , "%11.5f") Out(bvalueO2_t_0902 , "%11.5f") Out(bvaluesi_t_0902 , "%11.5f") Out(bvaluea1_t_0902 , "%11.5f") Out(bvalueo3_t_0902 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0902.xyd) #endif #endif /* **** Coordinates for temperature -> 852 */ #ifdef use_t_0852 RAW(filename) information 'the information macro above introduces details here range r_t_0852 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.48316403` -2.46256813` -0.511635201` 0.708458676` -2.0765535` 2.05796089` -1.16190499` 0.46941145` 0.395887396` -0.585164393` 0.795187018` -0.512481993` 0.148328162` -0.21089512` -0.032718267` 0.370381521` -0.164701876` 0.0947961394` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0852 = T_calibration_a + (T_calibration_b * ((set_t_0852-t_middle))/tra2) + (T_calibration_c * (((set_t_0852-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0852-t_middle)/tra2) ^ 3));: 23.51433` prm !t_0852 = set_t_0852 + delta_t_0852;:875.51433` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.88091059 scale scale_zrp2o7_t_0852 0.0000033408` Cubic(lpa_zrp2o7_t_0852 8.29870`) MVW( 1060.670, vol_zrp2o7_t_0852 571.518371,percent_zrp2o7_t_0852 26.646) Specimen_Displacement(height_zrp2o7_t_0852, 0.10871`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0852 2.2590` site P1 num_posns 8 x xp1_t_0852 0.39522` y xp1_t_0852 0.39522` z xp1_t_0852 0.39522` occ P 1 beq bvaluep_t_0852 2.0028` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0852 5.1696` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0852 7.5972` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 6.82023401 scale scale_si_t_0852 0.0000577991` prm lpa_si_t_0852 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0852)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0852)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0852)-1)) );:5.44274` Cubic(=lpa_si_t_0852;:5.44274`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0852 161.232704,percent_si_t_0852 27.550) Specimen_Displacement(height_si_t_0852, =height_zrp2o7_t_0852;: 0.10871`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0852 3.1845` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.20439021 scale scale_al2o3_t_0852 0.0000220289` prm !lpa_al2o3_t_0852 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0852-273) + ax2_al2o3 (t_0852-273)^2);:4.78006` prm !lpc_al2o3_t_0852 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0852-273) + cx2_al2o3 (t_0852-273)^2);:13.05458` Trigonal(=lpa_al2o3_t_0852;:4.78006`,=lpc_al2o3_t_0852;:13.05458`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0852 258.32153,percent_al2o3_t_0852 45.805) Specimen_Displacement(height_al2o3_t_0852, =height_zrp2o7_t_0852;: 0.10871`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0852 2.0615` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0852 2.1422` '------------------------------------------------- ' Output key refined parameters for temperature range t_0852 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0852, " \nTemp: %11.5f") Out(t_0852, " %11.5f") Out(delta_t_0852, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0852, "%11.5f") Out(lpa_zrp2o7_t_0852, "%11.5f") Out(lpa_si_t_0852, "%11.5f") Out(lpa_al2o3_t_0852, "%11.5f") Out(lpc_al2o3_t_0852, "%11.5f") Out(percent_zrp2o7_t_0852, "%11.5f") Out(percent_si_t_0852, "%11.5f") Out(percent_al2o3_t_0852, "%11.5f") Out(scale_zrp2o7_t_0852, "%15.9f") Out(scale_si_t_0852, "%15.9f") Out(scale_al2o3_t_0852, "%15.9f") Out(bvaluezr_t_0852 , "%11.5f") Out(bvaluep_t_0852 , "%11.5f") Out(bvalueO1_t_0852 , "%11.5f") Out(bvalueO2_t_0852 , "%11.5f") Out(bvaluesi_t_0852 , "%11.5f") Out(bvaluea1_t_0852 , "%11.5f") Out(bvalueo3_t_0852 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0852.xyd) #endif #endif /* **** Coordinates for temperature -> 802 */ #ifdef use_t_0802 RAW(filename) information 'the information macro above introduces details here range r_t_0802 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.3593319` -2.54065816` -0.557399861` 0.648849553` -2.27884633` 2.02720764` -1.0045933` 0.50750747` 0.102035548` -0.481307792` 0.665816439` -0.48605983` 0.142708527` -0.284336169` -0.23007514` 0.486162916` -0.49915384` 0.195358912` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0802 = T_calibration_a + (T_calibration_b * ((set_t_0802-t_middle))/tra2) + (T_calibration_c * (((set_t_0802-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0802-t_middle)/tra2) ^ 3));: 25.37953` prm !t_0802 = set_t_0802 + delta_t_0802;:827.37953` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.92781038 scale scale_zrp2o7_t_0802 0.0000033766` Cubic(lpa_zrp2o7_t_0802 8.29788`) MVW( 1060.670, vol_zrp2o7_t_0802 571.348972,percent_zrp2o7_t_0802 27.502) Specimen_Displacement(height_zrp2o7_t_0802, 0.12617`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0802 2.2546` site P1 num_posns 8 x xp1_t_0802 0.39705` y xp1_t_0802 0.39705` z xp1_t_0802 0.39705` occ P 1 beq bvaluep_t_0802 2.4143` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0802 4.9547` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0802 7.2551` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 9.22174081 scale scale_si_t_0802 0.0000561375` prm lpa_si_t_0802 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0802)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0802)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0802)-1)) );:5.44165` Cubic(=lpa_si_t_0802;:5.44165`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0802 161.135721,percent_si_t_0802 27.316) Specimen_Displacement(height_si_t_0802, =height_zrp2o7_t_0802;: 0.12617`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0802 2.9444` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.10855769 scale scale_al2o3_t_0802 0.0000212991` prm !lpa_al2o3_t_0802 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0802-273) + ax2_al2o3 (t_0802-273)^2);:4.77808` prm !lpc_al2o3_t_0802 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0802-273) + cx2_al2o3 (t_0802-273)^2);:13.04861` Trigonal(=lpa_al2o3_t_0802;:4.77808`,=lpc_al2o3_t_0802;:13.04861`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0802 257.989265,percent_al2o3_t_0802 45.181) Specimen_Displacement(height_al2o3_t_0802, =height_zrp2o7_t_0802;: 0.12617`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0802 2.2785` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0802 1.7268` '------------------------------------------------- ' Output key refined parameters for temperature range t_0802 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0802, " \nTemp: %11.5f") Out(t_0802, " %11.5f") Out(delta_t_0802, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0802, "%11.5f") Out(lpa_zrp2o7_t_0802, "%11.5f") Out(lpa_si_t_0802, "%11.5f") Out(lpa_al2o3_t_0802, "%11.5f") Out(lpc_al2o3_t_0802, "%11.5f") Out(percent_zrp2o7_t_0802, "%11.5f") Out(percent_si_t_0802, "%11.5f") Out(percent_al2o3_t_0802, "%11.5f") Out(scale_zrp2o7_t_0802, "%15.9f") Out(scale_si_t_0802, "%15.9f") Out(scale_al2o3_t_0802, "%15.9f") Out(bvaluezr_t_0802 , "%11.5f") Out(bvaluep_t_0802 , "%11.5f") Out(bvalueO1_t_0802 , "%11.5f") Out(bvalueO2_t_0802 , "%11.5f") Out(bvaluesi_t_0802 , "%11.5f") Out(bvaluea1_t_0802 , "%11.5f") Out(bvalueo3_t_0802 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0802.xyd) #endif #endif /* **** Coordinates for temperature -> 752 */ #ifdef use_t_0752 RAW(filename) information 'the information macro above introduces details here range r_t_0752 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.45671184` -2.59565429` -0.664596939` 0.641392447` -2.39824804` 2.06645854` -1.31331048` 0.604051956` 0.362286824` -0.637168019` 0.642077752` -0.710655024` 0.403050601` -0.383959266` 0.10224182` 0.349129247` -0.247001718` 0.171087151` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0752 = T_calibration_a + (T_calibration_b * ((set_t_0752-t_middle))/tra2) + (T_calibration_c * (((set_t_0752-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0752-t_middle)/tra2) ^ 3));: 26.38149` prm !t_0752 = set_t_0752 + delta_t_0752;:778.38149` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.5016781 scale scale_zrp2o7_t_0752 0.0000033202` Cubic(lpa_zrp2o7_t_0752 8.29675`) MVW( 1060.670, vol_zrp2o7_t_0752 571.115585,percent_zrp2o7_t_0752 26.699) Specimen_Displacement(height_zrp2o7_t_0752, 0.13998`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0752 2.3121` site P1 num_posns 8 x xp1_t_0752 0.39693` y xp1_t_0752 0.39693` z xp1_t_0752 0.39693` occ P 1 beq bvaluep_t_0752 1.5832` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0752 5.6354` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0752 7.4734` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 10.5976323 scale scale_si_t_0752 0.0000621212` prm lpa_si_t_0752 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0752)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0752)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0752)-1)) );:5.44055` Cubic(=lpa_si_t_0752;:5.44055`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0752 161.038112,percent_si_t_0752 29.838) Specimen_Displacement(height_si_t_0752, =height_zrp2o7_t_0752;: 0.13998`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0752 3.7963` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.66805741 scale scale_al2o3_t_0752 0.0000207716` prm !lpa_al2o3_t_0752 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0752-273) + ax2_al2o3 (t_0752-273)^2);:4.77610` prm !lpc_al2o3_t_0752 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0752-273) + cx2_al2o3 (t_0752-273)^2);:13.04270` Trigonal(=lpa_al2o3_t_0752;:4.77610`,=lpc_al2o3_t_0752;:13.04270`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0752 257.658956,percent_al2o3_t_0752 43.464) Specimen_Displacement(height_al2o3_t_0752, =height_zrp2o7_t_0752;: 0.13998`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0752 2.0268` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0752 1.3862` '------------------------------------------------- ' Output key refined parameters for temperature range t_0752 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0752, " \nTemp: %11.5f") Out(t_0752, " %11.5f") Out(delta_t_0752, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0752, "%11.5f") Out(lpa_zrp2o7_t_0752, "%11.5f") Out(lpa_si_t_0752, "%11.5f") Out(lpa_al2o3_t_0752, "%11.5f") Out(lpc_al2o3_t_0752, "%11.5f") Out(percent_zrp2o7_t_0752, "%11.5f") Out(percent_si_t_0752, "%11.5f") Out(percent_al2o3_t_0752, "%11.5f") Out(scale_zrp2o7_t_0752, "%15.9f") Out(scale_si_t_0752, "%15.9f") Out(scale_al2o3_t_0752, "%15.9f") Out(bvaluezr_t_0752 , "%11.5f") Out(bvaluep_t_0752 , "%11.5f") Out(bvalueO1_t_0752 , "%11.5f") Out(bvalueO2_t_0752 , "%11.5f") Out(bvaluesi_t_0752 , "%11.5f") Out(bvaluea1_t_0752 , "%11.5f") Out(bvalueo3_t_0752 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0752.xyd) #endif #endif /* **** Coordinates for temperature -> 702 */ #ifdef use_t_0702 RAW(filename) information 'the information macro above introduces details here range r_t_0702 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.30241109` -2.28271016` -0.711061013` 0.633993714` -2.25343061` 2.06637635` -1.1266949` 0.530781311` 0.273259611` -0.53454454` 0.590344573` -0.681811098` 0.188274822` -0.216269492` -0.164667874` 0.356354164` -0.273672699` 0.193398942` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0702 = T_calibration_a + (T_calibration_b * ((set_t_0702-t_middle))/tra2) + (T_calibration_c * (((set_t_0702-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0702-t_middle)/tra2) ^ 3));: 26.54036` prm !t_0702 = set_t_0702 + delta_t_0702;:728.54036` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 6.11939438 scale scale_zrp2o7_t_0702 0.0000033797` Cubic(lpa_zrp2o7_t_0702 8.29542`) MVW( 1060.670, vol_zrp2o7_t_0702 570.840974,percent_zrp2o7_t_0702 26.670) Specimen_Displacement(height_zrp2o7_t_0702, 0.15414`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0702 2.2484` site P1 num_posns 8 x xp1_t_0702 0.39520` y xp1_t_0702 0.39520` z xp1_t_0702 0.39520` occ P 1 beq bvaluep_t_0702 2.1932` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0702 4.7148` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0702 9.6989` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.04325808 scale scale_si_t_0702 0.0000638244` prm lpa_si_t_0702 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0702)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0702)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0702)-1)) );:5.43945` Cubic(=lpa_si_t_0702;:5.43945`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0702 160.940162,percent_si_t_0702 30.080) Specimen_Displacement(height_si_t_0702, =height_zrp2o7_t_0702;: 0.15414`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0702 3.6888` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.95393519 scale scale_al2o3_t_0702 0.0000210796` prm !lpa_al2o3_t_0702 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0702-273) + ax2_al2o3 (t_0702-273)^2);:4.77413` prm !lpc_al2o3_t_0702 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0702-273) + cx2_al2o3 (t_0702-273)^2);:13.03684` Trigonal(=lpa_al2o3_t_0702;:4.77413`,=lpc_al2o3_t_0702;:13.03684`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0702 257.331135,percent_al2o3_t_0702 43.250) Specimen_Displacement(height_al2o3_t_0702, =height_zrp2o7_t_0702;: 0.15414`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0702 2.1489` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0702 1.4295` '------------------------------------------------- ' Output key refined parameters for temperature range t_0702 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0702, " \nTemp: %11.5f") Out(t_0702, " %11.5f") Out(delta_t_0702, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0702, "%11.5f") Out(lpa_zrp2o7_t_0702, "%11.5f") Out(lpa_si_t_0702, "%11.5f") Out(lpa_al2o3_t_0702, "%11.5f") Out(lpc_al2o3_t_0702, "%11.5f") Out(percent_zrp2o7_t_0702, "%11.5f") Out(percent_si_t_0702, "%11.5f") Out(percent_al2o3_t_0702, "%11.5f") Out(scale_zrp2o7_t_0702, "%15.9f") Out(scale_si_t_0702, "%15.9f") Out(scale_al2o3_t_0702, "%15.9f") Out(bvaluezr_t_0702 , "%11.5f") Out(bvaluep_t_0702 , "%11.5f") Out(bvalueO1_t_0702 , "%11.5f") Out(bvalueO2_t_0702 , "%11.5f") Out(bvaluesi_t_0702 , "%11.5f") Out(bvaluea1_t_0702 , "%11.5f") Out(bvalueo3_t_0702 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0702.xyd) #endif #endif /* **** Coordinates for temperature -> 652 */ #ifdef use_t_0652 RAW(filename) information 'the information macro above introduces details here range r_t_0652 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.25280118` -2.7257477` -0.738379893` 0.642746217` -2.30257806` 2.14039355` -1.30389575` 0.561493003` 0.0860037934` -0.576206766` 0.473039508` -0.53196973` 0.114543226` -0.0925903187` -0.187516897` 0.368313839` -0.341477613` 0.0285863709` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0652 = T_calibration_a + (T_calibration_b * ((set_t_0652-t_middle))/tra2) + (T_calibration_c * (((set_t_0652-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0652-t_middle)/tra2) ^ 3));: 25.87626` prm !t_0652 = set_t_0652 + delta_t_0652;:677.87626` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.84528599 scale scale_zrp2o7_t_0652 0.0000033483` Cubic(lpa_zrp2o7_t_0652 8.29376`) MVW( 1060.670, vol_zrp2o7_t_0652 570.498349,percent_zrp2o7_t_0652 27.534) Specimen_Displacement(height_zrp2o7_t_0652, 0.16741`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0652 2.3528` site P1 num_posns 8 x xp1_t_0652 0.39534` y xp1_t_0652 0.39534` z xp1_t_0652 0.39534` occ P 1 beq bvaluep_t_0652 2.1539` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0652 4.8173` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0652 5.9599` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.74047012 scale scale_si_t_0652 0.0000596289` prm lpa_si_t_0652 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0652)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0652)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0652)-1)) );:5.43834` Cubic(=lpa_si_t_0652;:5.43834`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0652 160.84222,percent_si_t_0652 29.285) Specimen_Displacement(height_si_t_0652, =height_zrp2o7_t_0652;: 0.16741`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0652 3.0954` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.16290582 scale scale_al2o3_t_0652 0.0000202089` prm !lpa_al2o3_t_0652 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0652-273) + ax2_al2o3 (t_0652-273)^2);:4.77218` prm !lpc_al2o3_t_0652 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0652-273) + cx2_al2o3 (t_0652-273)^2);:13.03107` Trigonal(=lpa_al2o3_t_0652;:4.77218`,=lpc_al2o3_t_0652;:13.03107`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0652 257.006329,percent_al2o3_t_0652 43.181) Specimen_Displacement(height_al2o3_t_0652, =height_zrp2o7_t_0652;: 0.16741`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0652 1.7225` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0652 0.9106` '------------------------------------------------- ' Output key refined parameters for temperature range t_0652 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0652, " \nTemp: %11.5f") Out(t_0652, " %11.5f") Out(delta_t_0652, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0652, "%11.5f") Out(lpa_zrp2o7_t_0652, "%11.5f") Out(lpa_si_t_0652, "%11.5f") Out(lpa_al2o3_t_0652, "%11.5f") Out(lpc_al2o3_t_0652, "%11.5f") Out(percent_zrp2o7_t_0652, "%11.5f") Out(percent_si_t_0652, "%11.5f") Out(percent_al2o3_t_0652, "%11.5f") Out(scale_zrp2o7_t_0652, "%15.9f") Out(scale_si_t_0652, "%15.9f") Out(scale_al2o3_t_0652, "%15.9f") Out(bvaluezr_t_0652 , "%11.5f") Out(bvaluep_t_0652 , "%11.5f") Out(bvalueO1_t_0652 , "%11.5f") Out(bvalueO2_t_0652 , "%11.5f") Out(bvaluesi_t_0652 , "%11.5f") Out(bvaluea1_t_0652 , "%11.5f") Out(bvalueo3_t_0652 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0652.xyd) #endif #endif /* **** Coordinates for temperature -> 602 */ #ifdef use_t_0602 RAW(filename) information 'the information macro above introduces details here range r_t_0602 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.3240876` -2.51288281` -0.366045185` 0.63242908` -2.31602794` 2.13452382` -1.22362318` 0.419663926` 0.206364249` -0.486401866` 0.576713458` -0.504785379` 0.0461452351` -0.24174293` -0.13048179` 0.273102136` -0.293494902` 0.0439050993` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0602 = T_calibration_a + (T_calibration_b * ((set_t_0602-t_middle))/tra2) + (T_calibration_c * (((set_t_0602-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0602-t_middle)/tra2) ^ 3));: 24.40935` prm !t_0602 = set_t_0602 + delta_t_0602;:626.40935` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.64062545 scale scale_zrp2o7_t_0602 0.0000033484` Cubic(lpa_zrp2o7_t_0602 8.29149`) MVW( 1060.670, vol_zrp2o7_t_0602 570.030041,percent_zrp2o7_t_0602 26.361) Specimen_Displacement(height_zrp2o7_t_0602, 0.17924`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0602 2.1390` site P1 num_posns 8 x xp1_t_0602 0.39620` y xp1_t_0602 0.39620` z xp1_t_0602 0.39620` occ P 1 beq bvaluep_t_0602 2.2404` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0602 4.7235` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0602 10.7534` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.89861663 scale scale_si_t_0602 0.0000613551` prm lpa_si_t_0602 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0602)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0602)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0602)-1)) );:5.43725` Cubic(=lpa_si_t_0602;:5.43725`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0602 160.744721,percent_si_t_0602 28.854) Specimen_Displacement(height_si_t_0602, =height_zrp2o7_t_0602;: 0.17924`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0602 3.5982` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.84889628 scale scale_al2o3_t_0602 0.0000219031` prm !lpa_al2o3_t_0602 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0602-273) + ax2_al2o3 (t_0602-273)^2);:4.77024` prm !lpc_al2o3_t_0602 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0602-273) + cx2_al2o3 (t_0602-273)^2);:13.02538` Trigonal(=lpa_al2o3_t_0602;:4.77024`,=lpc_al2o3_t_0602;:13.02538`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0602 256.685052,percent_al2o3_t_0602 44.785) Specimen_Displacement(height_al2o3_t_0602, =height_zrp2o7_t_0602;: 0.17924`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0602 1.9698` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0602 1.8859` '------------------------------------------------- ' Output key refined parameters for temperature range t_0602 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0602, " \nTemp: %11.5f") Out(t_0602, " %11.5f") Out(delta_t_0602, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0602, "%11.5f") Out(lpa_zrp2o7_t_0602, "%11.5f") Out(lpa_si_t_0602, "%11.5f") Out(lpa_al2o3_t_0602, "%11.5f") Out(lpc_al2o3_t_0602, "%11.5f") Out(percent_zrp2o7_t_0602, "%11.5f") Out(percent_si_t_0602, "%11.5f") Out(percent_al2o3_t_0602, "%11.5f") Out(scale_zrp2o7_t_0602, "%15.9f") Out(scale_si_t_0602, "%15.9f") Out(scale_al2o3_t_0602, "%15.9f") Out(bvaluezr_t_0602 , "%11.5f") Out(bvaluep_t_0602 , "%11.5f") Out(bvalueO1_t_0602 , "%11.5f") Out(bvalueO2_t_0602 , "%11.5f") Out(bvaluesi_t_0602 , "%11.5f") Out(bvaluea1_t_0602 , "%11.5f") Out(bvalueo3_t_0602 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0602.xyd) #endif #endif /* **** Coordinates for temperature -> 552 */ #ifdef use_t_0552 RAW(filename) information 'the information macro above introduces details here range r_t_0552 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.2115681` -2.64050338` -0.339115748` 0.850357838` -2.0159657` 1.93180334` -1.00225422` 0.378832124` 0.45478506` -0.558457241` 0.643403426` -0.714230297` 0.197857256` -0.246748354` -0.16916421` 0.495067855` -0.295516001` 0.0803453221` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0552 = T_calibration_a + (T_calibration_b * ((set_t_0552-t_middle))/tra2) + (T_calibration_c * (((set_t_0552-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0552-t_middle)/tra2) ^ 3));: 22.15975` prm !t_0552 = set_t_0552 + delta_t_0552;:574.15975` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.09883219 scale scale_zrp2o7_t_0552 0.0000033925` Cubic(lpa_zrp2o7_t_0552 8.28900`) MVW( 1060.670, vol_zrp2o7_t_0552 569.516642,percent_zrp2o7_t_0552 26.057) Specimen_Displacement(height_zrp2o7_t_0552, 0.18890`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0552 2.1751` site P1 num_posns 8 x xp1_t_0552 0.39436` y xp1_t_0552 0.39436` z xp1_t_0552 0.39436` occ P 1 beq bvaluep_t_0552 2.3710` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0552 4.8069` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0552 8.6968` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 6.76718759 scale scale_si_t_0552 0.0000620960` prm lpa_si_t_0552 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0552)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0552)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0552)-1)) );:5.43616` Cubic(=lpa_si_t_0552;:5.43616`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0552 160.648217,percent_si_t_0552 28.499) Specimen_Displacement(height_si_t_0552, =height_zrp2o7_t_0552;: 0.18890`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0552 3.3642` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 7.78262853 scale scale_al2o3_t_0552 0.0000227882` prm !lpa_al2o3_t_0552 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0552-273) + ax2_al2o3 (t_0552-273)^2);:4.76831` prm !lpc_al2o3_t_0552 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0552-273) + cx2_al2o3 (t_0552-273)^2);:13.01978` Trigonal(=lpa_al2o3_t_0552;:4.76831`,=lpc_al2o3_t_0552;:13.01978`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0552 256.367814,percent_al2o3_t_0552 45.444) Specimen_Displacement(height_al2o3_t_0552, =height_zrp2o7_t_0552;: 0.18890`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0552 2.5963` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0552 1.8186` '------------------------------------------------- ' Output key refined parameters for temperature range t_0552 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0552, " \nTemp: %11.5f") Out(t_0552, " %11.5f") Out(delta_t_0552, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0552, "%11.5f") Out(lpa_zrp2o7_t_0552, "%11.5f") Out(lpa_si_t_0552, "%11.5f") Out(lpa_al2o3_t_0552, "%11.5f") Out(lpc_al2o3_t_0552, "%11.5f") Out(percent_zrp2o7_t_0552, "%11.5f") Out(percent_si_t_0552, "%11.5f") Out(percent_al2o3_t_0552, "%11.5f") Out(scale_zrp2o7_t_0552, "%15.9f") Out(scale_si_t_0552, "%15.9f") Out(scale_al2o3_t_0552, "%15.9f") Out(bvaluezr_t_0552 , "%11.5f") Out(bvaluep_t_0552 , "%11.5f") Out(bvalueO1_t_0552 , "%11.5f") Out(bvalueO2_t_0552 , "%11.5f") Out(bvaluesi_t_0552 , "%11.5f") Out(bvaluea1_t_0552 , "%11.5f") Out(bvalueo3_t_0552 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0552.xyd) #endif #endif /* **** Coordinates for temperature -> 502 */ #ifdef use_t_0502 RAW(filename) information 'the information macro above introduces details here range r_t_0502 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.43264865` -2.48141396` -0.178312405` 0.813749334` -2.05331238` 2.20756302` -1.02474177` 0.654025309` 0.413913581` -0.525497969` 0.889309583` -0.284004935` 0.397362865` -0.105117338` -0.157042469` 0.487454827` -0.182998548` 0.187821803` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0502 = T_calibration_a + (T_calibration_b * ((set_t_0502-t_middle))/tra2) + (T_calibration_c * (((set_t_0502-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0502-t_middle)/tra2) ^ 3));: 19.14760` prm !t_0502 = set_t_0502 + delta_t_0502;:521.14760` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 4.86976488 scale scale_zrp2o7_t_0502 0.0000031613` Cubic(lpa_zrp2o7_t_0502 8.26963`) MVW( 1060.670, vol_zrp2o7_t_0502 565.53337,percent_zrp2o7_t_0502 26.006) Specimen_Displacement(height_zrp2o7_t_0502, 0.20241`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0502 2.1004` site P1 num_posns 8 x xp1_t_0502 0.39584` y xp1_t_0502 0.39584` z xp1_t_0502 0.39584` occ P 1 beq bvaluep_t_0502 2.8127` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0502 3.2249` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0502 8.2073` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 8.92048922 scale scale_si_t_0502 0.0000569705` prm lpa_si_t_0502 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0502)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0502)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0502)-1)) );:5.43509` Cubic(=lpa_si_t_0502;:5.43509`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0502 160.553423,percent_si_t_0502 28.184) Specimen_Displacement(height_si_t_0502, =height_zrp2o7_t_0502;: 0.20241`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0502 2.6308` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.30569006 scale scale_al2o3_t_0502 0.0000213240` prm !lpa_al2o3_t_0502 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0502-273) + ax2_al2o3 (t_0502-273)^2);:4.76641` prm !lpc_al2o3_t_0502 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0502-273) + cx2_al2o3 (t_0502-273)^2);:13.01429` Trigonal(=lpa_al2o3_t_0502;:4.76641`,=lpc_al2o3_t_0502;:13.01429`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0502 256.055114,percent_al2o3_t_0502 45.810) Specimen_Displacement(height_al2o3_t_0502, =height_zrp2o7_t_0502;: 0.20241`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0502 2.1796` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0502 1.4700` '------------------------------------------------- ' Output key refined parameters for temperature range t_0502 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0502, " \nTemp: %11.5f") Out(t_0502, " %11.5f") Out(delta_t_0502, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0502, "%11.5f") Out(lpa_zrp2o7_t_0502, "%11.5f") Out(lpa_si_t_0502, "%11.5f") Out(lpa_al2o3_t_0502, "%11.5f") Out(lpc_al2o3_t_0502, "%11.5f") Out(percent_zrp2o7_t_0502, "%11.5f") Out(percent_si_t_0502, "%11.5f") Out(percent_al2o3_t_0502, "%11.5f") Out(scale_zrp2o7_t_0502, "%15.9f") Out(scale_si_t_0502, "%15.9f") Out(scale_al2o3_t_0502, "%15.9f") Out(bvaluezr_t_0502 , "%11.5f") Out(bvaluep_t_0502 , "%11.5f") Out(bvalueO1_t_0502 , "%11.5f") Out(bvalueO2_t_0502 , "%11.5f") Out(bvaluesi_t_0502 , "%11.5f") Out(bvaluea1_t_0502 , "%11.5f") Out(bvalueo3_t_0502 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0502.xyd) #endif #endif /* **** Coordinates for temperature -> 452 */ #ifdef use_t_0452 RAW(filename) information 'the information macro above introduces details here range r_t_0452 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.16186274` -2.62046007` -0.256258779` 0.555386504` -2.12027121` 1.88964832` -1.12159829` 0.33018346` 0.246621851` -0.65203255` 0.651094566` -0.524016022` 0.211482096` -0.146884667` -0.398961718` 0.582983672` -0.399820599` 0.275482742` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0452 = T_calibration_a + (T_calibration_b * ((set_t_0452-t_middle))/tra2) + (T_calibration_c * (((set_t_0452-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0452-t_middle)/tra2) ^ 3));: 15.39304` prm !t_0452 = set_t_0452 + delta_t_0452;:467.39304` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.16071118 scale scale_zrp2o7_t_0452 0.0000031850` Cubic(lpa_zrp2o7_t_0452 8.26164`) MVW( 1060.670, vol_zrp2o7_t_0452 563.895722,percent_zrp2o7_t_0452 26.423) Specimen_Displacement(height_zrp2o7_t_0452, 0.21158`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0452 2.3228` site P1 num_posns 8 x xp1_t_0452 0.39329` y xp1_t_0452 0.39329` z xp1_t_0452 0.39329` occ P 1 beq bvaluep_t_0452 2.0635` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0452 4.9888` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0452 7.3633` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 7.9729173 scale scale_si_t_0452 0.0000603893` prm lpa_si_t_0452 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0452)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0452)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0452)-1)) );:5.43405` Cubic(=lpa_si_t_0452;:5.43405`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0452 160.461279,percent_si_t_0452 30.200) Specimen_Displacement(height_si_t_0452, =height_zrp2o7_t_0452;: 0.21158`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0452 2.9830` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.40425623 scale scale_al2o3_t_0452 0.0000199876` prm !lpa_al2o3_t_0452 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0452-273) + ax2_al2o3 (t_0452-273)^2);:4.76453` prm !lpc_al2o3_t_0452 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0452-273) + cx2_al2o3 (t_0452-273)^2);:13.00892` Trigonal(=lpa_al2o3_t_0452;:4.76453`,=lpc_al2o3_t_0452;:13.00892`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0452 255.74744,percent_al2o3_t_0452 43.377) Specimen_Displacement(height_al2o3_t_0452, =height_zrp2o7_t_0452;: 0.21158`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0452 1.5116` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0452 1.3004` '------------------------------------------------- ' Output key refined parameters for temperature range t_0452 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0452, " \nTemp: %11.5f") Out(t_0452, " %11.5f") Out(delta_t_0452, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0452, "%11.5f") Out(lpa_zrp2o7_t_0452, "%11.5f") Out(lpa_si_t_0452, "%11.5f") Out(lpa_al2o3_t_0452, "%11.5f") Out(lpc_al2o3_t_0452, "%11.5f") Out(percent_zrp2o7_t_0452, "%11.5f") Out(percent_si_t_0452, "%11.5f") Out(percent_al2o3_t_0452, "%11.5f") Out(scale_zrp2o7_t_0452, "%15.9f") Out(scale_si_t_0452, "%15.9f") Out(scale_al2o3_t_0452, "%15.9f") Out(bvaluezr_t_0452 , "%11.5f") Out(bvaluep_t_0452 , "%11.5f") Out(bvalueO1_t_0452 , "%11.5f") Out(bvalueO2_t_0452 , "%11.5f") Out(bvaluesi_t_0452 , "%11.5f") Out(bvaluea1_t_0452 , "%11.5f") Out(bvalueo3_t_0452 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0452.xyd) #endif #endif /* **** Coordinates for temperature -> 402 */ #ifdef use_t_0402 RAW(filename) information 'the information macro above introduces details here range r_t_0402 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.30220791` -2.92749955` -0.0941652485` 0.532272691` -2.01855496` 2.09982309` -1.04959662` 0.570346046` 0.295749127` -0.373334748` 0.782519314` -0.517119779` 0.270998594` -0.160935` -0.0494462366` 0.298352876` -0.0989605822` 0.199345824` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0402 = T_calibration_a + (T_calibration_b * ((set_t_0402-t_middle))/tra2) + (T_calibration_c * (((set_t_0402-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0402-t_middle)/tra2) ^ 3));: 10.91620` prm !t_0402 = set_t_0402 + delta_t_0402;:412.91620` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.81071589 scale scale_zrp2o7_t_0402 0.0000031873` Cubic(lpa_zrp2o7_t_0402 8.25518`) MVW( 1060.670, vol_zrp2o7_t_0402 562.57398,percent_zrp2o7_t_0402 25.989) Specimen_Displacement(height_zrp2o7_t_0402, 0.22071`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0402 1.9931` site P1 num_posns 8 x xp1_t_0402 0.39546` y xp1_t_0402 0.39546` z xp1_t_0402 0.39546` occ P 1 beq bvaluep_t_0402 2.9946` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0402 5.0703` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0402 5.4204` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 9.96504293 scale scale_si_t_0402 0.0000598265` prm lpa_si_t_0402 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0402)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0402)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0402)-1)) );:5.43305` Cubic(=lpa_si_t_0402;:5.43305`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0402 160.373056,percent_si_t_0402 29.458) Specimen_Displacement(height_si_t_0402, =height_zrp2o7_t_0402;: 0.22071`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0402 2.9912` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 5.93499006 scale scale_al2o3_t_0402 0.0000208636` prm !lpa_al2o3_t_0402 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0402-273) + ax2_al2o3 (t_0402-273)^2);:4.76267` prm !lpc_al2o3_t_0402 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0402-273) + cx2_al2o3 (t_0402-273)^2);:13.00368` Trigonal(=lpa_al2o3_t_0402;:4.76267`,=lpc_al2o3_t_0402;:13.00368`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0402 255.445273,percent_al2o3_t_0402 44.553) Specimen_Displacement(height_al2o3_t_0402, =height_zrp2o7_t_0402;: 0.22071`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0402 1.8896` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0402 1.1590` '------------------------------------------------- ' Output key refined parameters for temperature range t_0402 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0402, " \nTemp: %11.5f") Out(t_0402, " %11.5f") Out(delta_t_0402, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0402, "%11.5f") Out(lpa_zrp2o7_t_0402, "%11.5f") Out(lpa_si_t_0402, "%11.5f") Out(lpa_al2o3_t_0402, "%11.5f") Out(lpc_al2o3_t_0402, "%11.5f") Out(percent_zrp2o7_t_0402, "%11.5f") Out(percent_si_t_0402, "%11.5f") Out(percent_al2o3_t_0402, "%11.5f") Out(scale_zrp2o7_t_0402, "%15.9f") Out(scale_si_t_0402, "%15.9f") Out(scale_al2o3_t_0402, "%15.9f") Out(bvaluezr_t_0402 , "%11.5f") Out(bvaluep_t_0402 , "%11.5f") Out(bvalueO1_t_0402 , "%11.5f") Out(bvalueO2_t_0402 , "%11.5f") Out(bvaluesi_t_0402 , "%11.5f") Out(bvaluea1_t_0402 , "%11.5f") Out(bvalueo3_t_0402 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0402.xyd) #endif #endif /* **** Coordinates for temperature -> 352 */ #ifdef use_t_0352 RAW(filename) information 'the information macro above introduces details here range r_t_0352 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.16125737` -2.95781356` -0.00706205592` 0.355780059` -2.04177239` 1.91417547` -1.13111397` 0.299286131` 0.147497437` -0.706670882` 0.706248123` -0.695798295` 0.272301529` -0.218361374` -0.138260009` 0.487164921` -0.24482121` 0.223435407` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0352 = T_calibration_a + (T_calibration_b * ((set_t_0352-t_middle))/tra2) + (T_calibration_c * (((set_t_0352-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0352-t_middle)/tra2) ^ 3));: 5.73721` prm !t_0352 = set_t_0352 + delta_t_0352;:357.73721` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 6.01300374 scale scale_zrp2o7_t_0352 0.0000033728` Cubic(lpa_zrp2o7_t_0352 8.25057`) MVW( 1060.670, vol_zrp2o7_t_0352 561.63202,percent_zrp2o7_t_0352 28.270) Specimen_Displacement(height_zrp2o7_t_0352, 0.22973`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0352 2.4712` site P1 num_posns 8 x xp1_t_0352 0.39624` y xp1_t_0352 0.39624` z xp1_t_0352 0.39624` occ P 1 beq bvaluep_t_0352 3.7973` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0352 7.9576` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0352 10.7443` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 11.2710328 scale scale_si_t_0352 0.0000573560` prm lpa_si_t_0352 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0352)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0352)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0352)-1)) );:5.43212` Cubic(=lpa_si_t_0352;:5.43212`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0352 160.290499,percent_si_t_0352 29.064) Specimen_Displacement(height_si_t_0352, =height_zrp2o7_t_0352;: 0.22973`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0352 2.6753` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.87079197 scale scale_al2o3_t_0352 0.0000194269` prm !lpa_al2o3_t_0352 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0352-273) + ax2_al2o3 (t_0352-273)^2);:4.76084` prm !lpc_al2o3_t_0352 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0352-273) + cx2_al2o3 (t_0352-273)^2);:12.99857` Trigonal(=lpa_al2o3_t_0352;:4.76084`,=lpc_al2o3_t_0352;:12.99857`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0352 255.149082,percent_al2o3_t_0352 42.666) Specimen_Displacement(height_al2o3_t_0352, =height_zrp2o7_t_0352;: 0.22973`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0352 1.5378` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0352 0.9469` '------------------------------------------------- ' Output key refined parameters for temperature range t_0352 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0352, " \nTemp: %11.5f") Out(t_0352, " %11.5f") Out(delta_t_0352, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0352, "%11.5f") Out(lpa_zrp2o7_t_0352, "%11.5f") Out(lpa_si_t_0352, "%11.5f") Out(lpa_al2o3_t_0352, "%11.5f") Out(lpc_al2o3_t_0352, "%11.5f") Out(percent_zrp2o7_t_0352, "%11.5f") Out(percent_si_t_0352, "%11.5f") Out(percent_al2o3_t_0352, "%11.5f") Out(scale_zrp2o7_t_0352, "%15.9f") Out(scale_si_t_0352, "%15.9f") Out(scale_al2o3_t_0352, "%15.9f") Out(bvaluezr_t_0352 , "%11.5f") Out(bvaluep_t_0352 , "%11.5f") Out(bvalueO1_t_0352 , "%11.5f") Out(bvalueO2_t_0352 , "%11.5f") Out(bvaluesi_t_0352 , "%11.5f") Out(bvaluea1_t_0352 , "%11.5f") Out(bvalueo3_t_0352 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0352.xyd) #endif #endif /* **** Coordinates for temperature -> 304 */ #ifdef use_t_0304 RAW(filename) information 'the information macro above introduces details here range r_t_0304 'the range number is picked up from the corresponding macro on the #define line bkg @ 6.13429883` -3.15712516` 0.230583808` 0.328099579` -1.88638228` 1.89874176` -0.897606403` 0.41646385` 0.361326603` -0.581745249` 0.829109268` -0.595824238` 0.409678052` -0.242992431` -0.179353408` 0.422991119` -0.37774232` 0.228087363` Simple_Axial_Model(!axial, =ax_overall;) 'overall axial divergence fed in from top of file here prm !delta_t_0304 = T_calibration_a + (T_calibration_b * ((set_t_0304-t_middle))/tra2) + (T_calibration_c * (((set_t_0304-t_middle)/tra2) ^ 2)) + (T_calibration_d * (((set_t_0304-t_middle)/tra2) ^ 3));: 0.12351` prm !t_0304 = set_t_0304 + delta_t_0304;:304.12351` 'actual temperature for refinement set here '-------------------------------------------------- 'structural information for ZrP2O7 using a simple subcell model '-------------------------------------------------- str phase_name ZrP2O7 r_bragg 5.04810813 scale scale_zrp2o7_t_0304 0.0000031779` Cubic(lpa_zrp2o7_t_0304 8.24678`) MVW( 1060.670, vol_zrp2o7_t_0304 560.858398,percent_zrp2o7_t_0304 27.625) Specimen_Displacement(height_zrp2o7_t_0304, 0.23710`) TCHZ_Peak_Type(pku_zrpo7,-0.02354`,pkv_zrpo7,-0.00250`,pkw_zrpo7,-0.00903`,pkx_zrpo7, 0.01497`,pky_zrpo7, 0.08186`,pkz_zrpo7, 0.01850`) space_group Pa-3 site Zr1 num_posns 4 x 0.00000 y 0.00000 z 0.00000 occ Zr 1 beq bvaluezr_t_0304 2.1855` site P1 num_posns 8 x xp1_t_0304 0.39411` y xp1_t_0304 0.39411` z xp1_t_0304 0.39411` occ P 1 beq bvaluep_t_0304 2.1905` site O1 num_posns 24 x 0.44460 y 0.22630 z 0.42350 occ O 1 beq bvalueO1_t_0304 7.7937` site O2 num_posns 4 x 0.50000 y 0.50000 z 0.50000 occ O 1 beq bvalueO2_t_0304 7.5929` '------------------------------------------------- 'structural information for silicon '------------------------------------------------- str phase_name silicon r_bragg 12.091977 scale scale_si_t_0304 0.0000534976` prm lpa_si_t_0304 = Exp( Ln(a0) + (((const1/1000000)*theta1)/(Exp(theta1/t_0304)-1)) + (((const2/1000000)*theta2)/(Exp(theta2/t_0304)-1)) + (((const3/1000000)*theta3)/(Exp(theta3/t_0304)-1)) );:5.43131` Cubic(=lpa_si_t_0304;:5.43131`) 'cell parameter calculated by line above instead of refined MVW( 224.683, vol_si_t_0304 160.21886,percent_si_t_0304 28.142) Specimen_Displacement(height_si_t_0304, =height_zrp2o7_t_0304;: 0.23710`) TCHZ_Peak_Type(pku_si, 0.01881`,pkv_si, 0.00509`,pkw_si, 0.01465`,pkx_si,-0.02076`,pky_si, 0.01038`,pkz_si, 0.03407`) space_group Fd-3m site Si num_posns 8 x 0 y 0 z 0 occ Si 1 beq bvaluesi_t_0304 2.2660` '------------------------------------------------- 'structure information for al2o3 '------------------------------------------------- str phase_name Al2O3 r_bragg 6.37697796 scale scale_al2o3_t_0304 0.0000194136` prm !lpa_al2o3_t_0304 = a_al2o3_offset + a0_al2o3 (1 + ax1_al2o3 (t_0304-273) + ax2_al2o3 (t_0304-273)^2);:4.75912` prm !lpc_al2o3_t_0304 = c_al2o3_offset + c0_al2o3 (1 + cx1_al2o3 (t_0304-273) + cx2_al2o3 (t_0304-273)^2);:12.99381` Trigonal(=lpa_al2o3_t_0304;:4.75912`,=lpc_al2o3_t_0304;:12.99381`) 'cell parameters calculated by lines above MVW( 611.768,vol_al2o3_t_0304 254.870787,percent_al2o3_t_0304 44.233) Specimen_Displacement(height_al2o3_t_0304, =height_zrp2o7_t_0304;: 0.23710`) TCHZ_Peak_Type(pku_al2o3,-0.04703`,pkv_al2o3,-0.06868`,pkw_al2o3,-0.07094`,pkx_al2o3, 0.09293`,pky_al2o3, 0.14393`,pkz_al2o3, 0.02720`) space_group R-3c macro B1(param,val1,val2) {x val1 min = val2-0.1; max = val2+0.1;} macro B2(param,val1,val2) {y val1 min = val2-0.1; max = val2+0.1;} macro B3(param,val1,val2) {z val1 min = val2-0.1; max = val2+0.1;} site Al1 B1(!xAl1,0.0000,0.0000) B2(!yAl1, 0.0000,0.0000) B3(zAl1, 0.35228,0.35228) occ Al 1 beq bvaluea1_t_0304 1.7736` site O3 B1(xo1 ,0.3064,0.3064) B2(!yo1 , 0.0000,0.0000) B3(!zo1, 0.2500, 0.2500) occ O 1 beq bvalueo3_t_0304 0.8979` '------------------------------------------------- ' Output key refined parameters for temperature range t_0304 to file temp.res '------------------------------------------------- out "temp.res" append Out(set_t_0304, " \nTemp: %11.5f") Out(t_0304, " %11.5f") Out(delta_t_0304, " %11.5f") Out(Get(r_wp), " %11.5f") Out(height_zrp2o7_t_0304, "%11.5f") Out(lpa_zrp2o7_t_0304, "%11.5f") Out(lpa_si_t_0304, "%11.5f") Out(lpa_al2o3_t_0304, "%11.5f") Out(lpc_al2o3_t_0304, "%11.5f") Out(percent_zrp2o7_t_0304, "%11.5f") Out(percent_si_t_0304, "%11.5f") Out(percent_al2o3_t_0304, "%11.5f") Out(scale_zrp2o7_t_0304, "%15.9f") Out(scale_si_t_0304, "%15.9f") Out(scale_al2o3_t_0304, "%15.9f") Out(bvaluezr_t_0304 , "%11.5f") Out(bvaluep_t_0304 , "%11.5f") Out(bvalueO1_t_0304 , "%11.5f") Out(bvalueO2_t_0304 , "%11.5f") Out(bvaluesi_t_0304 , "%11.5f") Out(bvaluea1_t_0304 , "%11.5f") Out(bvalueo3_t_0304 , "%11.5f") #ifdef riet_out Rietveld_Plot(riet_t_0304.xyd) #endif #endif