macro crystal_chemical_model(dA1O1_code, dA1O1_val, DeltaA1O_code, DeltaA1O_val, deltaA1_code, deltaA1_val, alphaA1_code, alphaA1_val, dBO_code, dBO_val, tauOBO_code, tauOBO_val, rhoA2_code, rhoA2_val, alphaA2_code, alphaA2_val, dA2O3_code, dA2O3_val, phiO3A2O3_code, phiO3A2O3_val) { prm dA1O1_code dA1O1_val min =2.0; max =4.0; update = Val + Rand(-1,1)*0.1*Change; stop_when = Abs(Change) < 0.001; prm DeltaA1O_code DeltaA1O_val min =0.0; 'update = Val + Rand(-1,1)*0.1*Change; stop_when = Abs(Change) < 0.001; prm deltaA1_code deltaA1_val min =17; max =21; stop_when = Abs(Change) < 0.001; prm alphaA1_code alphaA1_val min =-30.0; max =-10.0; stop_when = Abs(Change) < 0.001; prm dBO_code dBO_val min =1.00; max =5.0; stop_when = Abs(Change) < 0.005; prm tauOBO_code tauOBO_val min =90.0; max =130.0; 'update = 111.0; stop_when = Abs(Change) < 0.1; prm rhoA2_code rhoA2_val stop_when = Abs(Change) < 0.001; prm alphaA2_code alphaA2_val min =100.0; max =140.0; stop_when = Abs(Change) < 0.001; prm dA2O3_code dA2O3_val min =2.0; max =3.5; stop_when = Abs(Change) < 0.001; prm phiO3A2O3_code phiO3A2O3_val stop_when = Abs(Change) < 0.001; } r_exp 5.597 r_exp_dash 7.540 r_wp_dash 12.413 r_p 6.976 r_p_dash 10.602 r_wp 9.214 weighted_Durbin_Watson 0.975 gof 1.646 crystal_chemical_model(dA1O1, 2.39802`_0.00046 , DeltaA1O, 0.04842`_0.00105 , deltaA1, 18.10660`_0.04335 , alphaA1, -19.76101`_0.02156 , dBO, 1.53411`_0.00079 , tauOBO, 110.90412`_0.06389 , rhoA2, 3.99478`_0.00246 , alphaA2, 118.35010`_0.03262 , dA2O3, 2.34445`_0.00151 , phiO3A2O3, 139.85167`_0.17621 ) 'continue_after_convergence 'no_normal_equations 'line_min chi2_convergence_criteria 0.0001 'iters 5 'relax 0.1 xdd fdata3.raw x_calculation_step 0.02 range 1 ' One_on_X(@, 0.10560_LIMIT_MIN_0.0001) Zero_Error( zero_error, -0.03636`_0.00020) LP_Factor( 26.4) ' Specimen_Displacement(-0.25175) Rp 200 Rs 200 Slit_Width( 0.1) Divergence( !divslit, 1.01644_0.01142) axial_conv filament_length 12 sample_length 15 receiving_slit_length 12 primary_soller_angle 2.3 secondary_soller_angle 2.3 bkg @ 156.783305`_0.487297302 -175.184605`_0.874794003 130.441807`_0.803896908 -76.8874065`_0.744059943 43.2258146`_0.709255327 -22.4857615`_0.63840736 9.58635804`_0.602128882 -4.31406209`_0.483014394 -0.584783407`_0.454234145 r_exp 5.597 r_exp_dash 7.540 r_wp 9.214 r_wp_dash 12.413 r_p 6.976 r_p_dash 10.602 weighted_Durbin_Watson 0.975 gof 1.646 lam ymin_on_ymax 0.0001 la 0.0159 lo 1.534753 lh 3.6854 la 0.5791 lo 1.540596 lh 0.437 la 0.0762 lo 1.541058 lh 0.6 la 0.2417 lo 1.54441 lh 0.52 la 0.0871 lo 1.544721 lh 0.62 str phase_name Apatite scale p1SCALE 0.0007333484`_0.0000019946 space_group P63/m MVW( 1008.602_0.000, 523.8657_0.5213, 100.000_0.000) r_bragg 4.03510947 Crystallite_Size( !p1CS, 308.62732) ' Microstrain(@, 0.00010_0.00343_LIMIT_MIN_0.0001) a p1a = Sqrt(3)*Sqrt(dA1O1^2 -1/4*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2) *Cos(Pi/6-(deltaA1+alphaA1)/180*Pi) + Sqrt(3)*Sqrt((dA1O1+DeltaA1O)^2 -1/4*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2) *Cos(Pi/6-(deltaA1-alphaA1)/180*Pi) + 2*Sqrt(3)*dBO*Sin(tauOBO/2/180*Pi) *Sqrt(1- (Sqrt(dA1O1^2 -1/4*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2) *Sin(Pi/6-(deltaA1+alphaA1)/180*Pi) - Sqrt((dA1O1+DeltaA1O)^2 -1/4*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2) *Sin(Pi/6-(deltaA1-alphaA1)/180*Pi) )^2 / (2*dBO*Sin(tauOBO/2/180*Pi))^2 ); :9.37242`_0.00589 b =p1a; c p1c =2*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi)); :6.88630`_0.00411 al 90 be 90 ga 120 site Ca1 num_posns 4 x =1/3; : 0.33333_0.00000 y =2/3; : 0.66667_0.00000 z 0 occ CA+2 !Caocc1 1 beq beqA1 0.4814`_0.0245 site Ca2 num_posns 6 occ CA+2 !Caocc2 1.0 beq beqA2 0.3856`_0.0191 x =(rhoA2/p1a)*( Cos(alphaA2/180*Pi)/Sqrt(3) + Sin(alphaA2/180*Pi)/3 ); :0.00818`_0.00016 y =2*rhoA2*Sin(alphaA2/180*Pi)/(3*p1a); :0.25007`_0.00023 z =1/4; : 0.25000_0.00000 site O1 num_posns 6 occ O-2 1 beq beqO 0.6906`_0.0366 x O1x = 1/3 + (Sqrt(4*dA1O1^2 - (Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2)*Sin((alphaA1+deltaA1)/180*Pi)) /(Sqrt(3)*p1a); : 0.32740`_0.00017 y O1y = 2/3 + 1/2*(Sqrt( 4*dA1O1^2 - (Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi) )^2))*(Sin((alphaA1+deltaA1)/180*Pi) - Sqrt(3)*Cos((alphaA1+deltaA1)/180*Pi)) /(Sqrt(3)*p1a); : 0.48566`_0.00016 z =1/4; : 0.25000_0.00000 site O2 num_posns 6 occ O-2 1 beq =beqO; x O2x = 2/3 - Sqrt( (dA1O1 + DeltaA1O)^2 -1/4*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2)*(Sqrt(3)*Cos((alphaA1-deltaA1)/180*Pi) +Sin((alphaA1-deltaA1)/180*Pi)) /(Sqrt(3)*p1a); : 0.58599`_0.00019 y O2y = 1/3 - 2*Sqrt( (dA1O1 + DeltaA1O)^2 -1/4*(Sqrt(3)/2*dBO*Cos(-tauOBO/180*Pi + Pi/2) + dA2O3*Sin(phiO3A2O3/2/180*Pi))^2)*(Sin((alphaA1-deltaA1)/180*Pi)) /(Sqrt(3)*p1a); : 0.46478`_0.00017 z =1/4; : 0.25000_0.00000 site P num_posns 6 occ P 1 beq beqB 0.5318`_0.0284 x = (O2x - 1/2*O2y) - dBO*Cos(Pi/2 - tauOBO/2/180*Pi + ArcTan( (Sqrt(3)/2*O1y-Sqrt(3)/2*O2y)/((O1x-1/2*O1y)-(O2x-1/2*O2y)))) /p1a + O2y/2 - dBO*Sin(Pi/2 - tauOBO/2/180*Pi + ArcTan( (Sqrt(3)/2*O1y-Sqrt(3)/2*O2y)/((O1x-1/2*O1y)-(O2x-1/2*O2y)))) /(Sqrt(3)*p1a); : 0.39700`_0.00026 y =2*(O2y/2 - dBO*Sin(Pi/2 - tauOBO/2/180*Pi + ArcTan( (Sqrt(3)/2*O1y-Sqrt(3)/2*O2y)/((O1x-1/2*O1y)-(O2x-1/2*O2y)))) /(Sqrt(3)*p1a)); : 0.36828`_0.00017 z =1/4; : 0.25000_0.00000 site O3 num_posns 12 occ O-2 1 beq =beqO; x =(O2x - 1/2*O2y) - 3/2*dBO*Cos(tauOBO/180*Pi-Pi/2)*Cos(tauOBO/2/180*Pi + ArcTan((Sqrt(3)/2*O1y-Sqrt(3)/2*O2y)/((O1x-1/2*O1y)-(O2x-1/2*O2y)))) /p1a + O2y/2 - 3/2*dBO*Cos(tauOBO/180*Pi-Pi/2)*Sin(tauOBO/2/180*Pi + ArcTan( (Sqrt(3)/2*O1y-Sqrt(3)/2*O2y)/((O1x-1/2*O1y)-(O2x-1/2*O2y)))) /(Sqrt(3)*p1a); : 0.33975`_0.00031 y =2*(O2y/2 - 3/2*dBO*Cos(tauOBO/180*Pi-Pi/2)*Sin(tauOBO/2/180*Pi + ArcTan( (Sqrt(3)/2*O1y-Sqrt(3)/2*O2y)/((O1x-1/2*O1y)-(O2x-1/2*O2y)))) /(Sqrt(3)*p1a)); : 0.25720`_0.00019 z =1/4 - dBO*Sqrt(3)/2*Cos(-tauOBO/180*Pi+Pi/2)/p1c; :0.06977`_0.00013 site F num_posns 2 occ F-1 1.0 beq beqX 1.2333`_0.0992 x =0; : 0.00000_0.00000 y =0; : 0.00000_0.00000 z =1/4; : 0.25000_0.00000 ' Parabola_N(4, 20, V*, O*, , 1.73, 50) append_bond_lengths do_errors A_matrix { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 dA1O1 1: 8.043678e+010 4.859675e+010 3.202119e+008 1.736557e+009 5.731426e+010 7.492448e+008 2.287722e+005 1.708463e+005 -1.314758e+010 -9.845553e+007 -3.328163e+009 2.914734e+003 9.260083e+003 7.579266e+003 -8.265153e+003 -1.133139e+004 -4.323681e+003 -2.029399e+002 4.122078e+003 1.838532e+003 -2.220561e+008 -1.504220e+005 -1.476561e+005 6.835889e+004 2.029151e+005 -6.417668e+004 DeltaA1O 2: 4.859675e+010 2.936611e+010 1.935297e+008 1.049356e+009 3.463052e+010 4.527947e+008 -1.309274e+005 1.067192e+005 -7.947010e+009 -5.951191e+007 -2.010365e+009 1.724918e+003 5.684479e+003 4.795115e+003 -5.341588e+003 -6.999874e+003 -2.532019e+003 -1.380742e+002 2.472424e+003 1.192427e+003 -1.368356e+008 -1.044521e+005 -9.080530e+004 4.098080e+004 1.337571e+005 -3.488272e+004 deltaA1 3: 3.202119e+008 1.935297e+008 1.278987e+006 6.916815e+006 2.284087e+008 2.984774e+006 -1.591484e+004 9.199249e+002 -5.220198e+007 -3.909779e+005 -1.325992e+007 1.475378e+001 4.376738e+001 3.052673e+001 -3.230607e+001 -4.139993e+001 -1.959014e+001 -5.478120e+000 -1.902844e+000 1.197397e+000 -4.967532e+005 -1.037142e+003 -3.837771e+002 3.153966e+002 1.011177e+003 -2.613168e+002 alphaA1 4: 1.736557e+009 1.049356e+009 6.916815e+006 3.751689e+007 1.237555e+009 1.618790e+007 -3.800488e+004 3.687261e+003 -2.842021e+008 -2.128588e+006 -7.179859e+007 8.211779e+001 2.066834e+002 1.602169e+002 -1.904738e+002 -2.565693e+002 -8.559541e+001 -1.267790e+001 7.937507e+001 4.356620e+001 4.663806e+006 -3.031389e+003 -3.385256e+003 1.246795e+003 3.606414e+003 -1.321827e+003 dBO 5: 5.731426e+010 3.463052e+010 2.284087e+008 1.237555e+009 4.963315e+010 4.444387e+008 -3.559240e+006 1.588780e+005 8.158373e+008 5.938984e+006 -2.879314e+009 3.858928e+002 6.033845e+003 7.095847e+003 -4.642159e+003 -7.623552e+003 -2.952609e+003 -3.160626e+003 7.792225e+002 1.892333e+003 6.042808e+007 -3.270549e+005 1.269367e+005 2.881538e+004 1.496421e+005 -7.796500e+004 tauOBO 6: 7.492448e+008 4.527947e+008 2.984774e+006 1.618790e+007 4.444387e+008 7.900105e+006 -1.343768e+004 1.477579e+003 -2.265176e+008 -1.694838e+006 -2.580470e+007 5.736252e+001 9.524360e+001 4.479742e+001 -9.421017e+001 -1.107772e+002 -3.782952e+001 2.408135e+001 4.331452e+001 9.943285e+000 -5.376897e+006 1.259372e+003 -3.399227e+003 7.142749e+002 1.731670e+003 -2.329194e+002 rhoA2 7: 2.287722e+005 -1.309274e+005 -1.591484e+004 -3.800488e+004 -3.559240e+006 -1.343768e+004 9.879124e+005 4.328707e+002 -1.238517e+006 -8.981236e+003 1.248108e+005 -3.100845e+002 -5.317580e+001 1.458623e+002 1.155814e+002 1.268714e+002 1.132095e+001 1.262118e+002 1.315857e+002 -1.738118e+002 8.073567e+006 -4.586579e+003 -5.941105e+003 8.824665e+002 1.351239e+003 1.501666e+002 alphaA2 8: 1.708463e+005 1.067192e+005 9.199249e+002 3.687261e+003 1.588780e+005 1.477579e+003 4.328707e+002 2.741873e+003 1.429102e+004 1.104024e+002 -9.338732e+003 2.867742e+000 -2.174189e+000 3.580472e+000 -9.267708e-002 1.437239e+000 1.370811e+001 5.074261e+000 -7.599730e+000 -8.920672e+000 -1.592699e+005 -1.596584e+001 -6.936603e+002 3.436367e+002 3.513829e+002 1.525252e+001 dA2O3 9: -1.314758e+010 -7.947010e+009 -5.220198e+007 -2.842021e+008 8.158373e+008 -2.265176e+008 -1.238517e+006 1.429102e+004 1.396911e+010 1.044197e+008 -4.544681e+007 -3.425716e+003 -2.576900e+003 1.210312e+003 3.228895e+003 2.683725e+003 1.026686e+003 -2.872711e+003 -2.467728e+003 -3.486850e+002 6.093795e+008 -2.566630e+005 2.707821e+005 -2.721658e+004 -2.913602e+004 -2.850077e+004 phiO3A2O3 10: -9.845553e+007 -5.951191e+007 -3.909779e+005 -2.128588e+006 5.938984e+006 -1.694838e+006 -8.981236e+003 1.104024e+002 1.044197e+008 7.806506e+005 -3.298415e+005 -2.617793e+001 -1.954557e+001 9.048368e+000 2.410731e+001 1.982287e+001 7.607599e+000 -2.060285e+001 -1.722214e+001 -2.422747e+000 4.513975e+006 -1.906598e+003 2.029550e+003 -1.814219e+002 -2.237422e+002 -2.151728e+002 zero_error 11: -3.328163e+009 -2.010365e+009 -1.325992e+007 -7.179859e+007 -2.879314e+009 -2.580470e+007 1.248108e+005 -9.338732e+003 -4.544681e+007 -3.298415e+005 2.327035e+008 1.738962e+002 -8.682799e+001 -3.599911e+002 1.074330e+002 3.624388e+002 1.007522e+001 -6.664201e+001 -9.746032e+000 -2.272641e+000 -3.941260e+006 6.477520e+003 -1.143507e+004 -4.346037e+002 -7.344513e+003 1.542610e+003 bkg1030291520 12: 2.914734e+003 1.724918e+003 1.475378e+001 8.211779e+001 3.858928e+002 5.736252e+001 -3.100845e+002 2.867742e+000 -3.425716e+003 -2.617793e+001 1.738962e+002 4.236508e+001 7.004255e+000 -1.744447e+001 -3.522271e+000 -2.566920e-001 -1.590964e+000 -1.732886e+000 -8.395045e-001 8.469396e-002 3.174385e+006 -2.220072e+002 -3.078648e+002 -9.946590e+001 -1.855273e+002 -7.411595e+000 bkg1030291521 13: 9.260083e+003 5.684479e+003 4.376738e+001 2.066834e+002 6.033845e+003 9.524360e+001 -5.317580e+001 -2.174189e+000 -2.576900e+003 -1.954557e+001 -8.682799e+001 7.004255e+000 1.246030e+001 1.740992e+000 -8.850582e+000 -2.556618e+000 -9.947890e-001 -1.215234e+000 -8.240961e-001 -4.902737e-001 3.723309e+005 -9.580872e+001 -1.344595e+002 -1.848643e+001 -7.672735e+001 -3.068736e-001 bkg1030291522 14: 7.579266e+003 4.795115e+003 3.052673e+001 1.602169e+002 7.095847e+003 4.479742e+001 1.458623e+002 3.580472e+000 1.210312e+003 9.048368e+000 -3.599911e+002 -1.744447e+001 1.740992e+000 2.105419e+001 2.706645e+000 -9.588679e+000 -2.180888e+000 -8.599901e-002 -8.660035e-001 -9.290049e-001 -1.433955e+006 5.317202e+001 9.505926e+001 5.543507e+001 6.739051e+001 7.644816e+000 bkg1030291523 15: -8.265153e+003 -5.341588e+003 -3.230607e+001 -1.904738e+002 -4.642159e+003 -9.421017e+001 1.155814e+002 -9.267708e-002 3.228895e+003 2.410731e+001 1.074330e+002 -3.522271e+000 -8.850582e+000 2.706645e+000 2.031610e+001 3.082375e+000 -8.679889e+000 -1.831657e+000 -1.909078e-001 1.362431e-001 -1.375245e+005 4.282421e+001 1.058526e+002 2.338257e+001 6.724206e+001 6.344555e+000 bkg1030291524 16: -1.133139e+004 -6.999874e+003 -4.139993e+001 -2.565693e+002 -7.623552e+003 -1.107772e+002 1.268714e+002 1.437239e+000 2.683725e+003 1.982287e+001 3.624388e+002 -2.566920e-001 -2.556618e+000 -9.588679e+000 3.082375e+000 2.122489e+001 3.431606e+000 -8.784798e+000 -8.294105e-001 8.768991e-002 -8.420222e+004 1.708802e+001 3.952836e+001 -6.524079e-001 5.440278e+000 5.015148e+000 bkg1030291525 17: -4.323681e+003 -2.532019e+003 -1.959014e+001 -8.559541e+001 -2.952609e+003 -3.782952e+001 1.132095e+001 1.370811e+001 1.026686e+003 7.607599e+000 1.007522e+001 -1.590964e+000 -9.947890e-001 -2.180888e+000 -8.679889e+000 3.431606e+000 2.111998e+001 4.433852e+000 -8.506200e+000 -2.740854e+000 -8.449109e+004 1.443647e+001 6.883530e+000 -7.628858e+000 5.784910e-001 1.495338e+000 bkg1030291526 18: -2.029399e+002 -1.380742e+002 -5.478120e+000 -1.267790e+001 -3.160626e+003 2.408135e+001 1.262118e+002 5.074261e+000 -2.872711e+003 -2.060285e+001 -6.664201e+001 -1.732886e+000 -1.215234e+000 -8.599901e-002 -1.831657e+000 -8.784798e+000 4.433852e+000 2.139858e+001 2.522409e+000 -8.686295e+000 6.276661e+004 -1.176869e+000 -1.229732e+001 -8.636896e+000 1.884227e+001 -1.214260e+000 bkg1030291527 19: 4.122078e+003 2.472424e+003 -1.902844e+000 7.937507e+001 7.792225e+002 4.331452e+001 1.315857e+002 -7.599730e+000 -2.467728e+003 -1.722214e+001 -9.746032e+000 -8.395045e-001 -8.240961e-001 -8.660035e-001 -1.909078e-001 -8.294105e-001 -8.506200e+000 2.522409e+000 2.121848e+001 3.904011e+000 -3.291786e+002 -6.528670e-001 -1.606824e+001 1.268294e+001 -3.041854e+000 2.049218e+000 bkg1030291528 20: 1.838532e+003 1.192427e+003 1.197397e+000 4.356620e+001 1.892333e+003 9.943285e+000 -1.738118e+002 -8.920672e+000 -3.486850e+002 -2.422747e+000 -2.272641e+000 8.469396e-002 -4.902737e-001 -9.290049e-001 1.362431e-001 8.768991e-002 -2.740854e+000 -8.686295e+000 3.904011e+000 2.072175e+001 -1.493111e+004 1.565426e+001 -9.991083e+000 5.435621e+000 -4.670431e-001 1.934515e+000 p1SCALE 21: -2.220561e+008 -1.368356e+008 -4.967532e+005 4.663806e+006 6.042808e+007 -5.376897e+006 8.073567e+006 -1.592699e+005 6.093795e+008 4.513975e+006 -3.941260e+006 3.174385e+006 3.723309e+005 -1.433955e+006 -1.375245e+005 -8.420222e+004 -8.449109e+004 6.276661e+004 -3.291786e+002 -1.493111e+004 1.843138e+012 -6.285982e+007 -9.784641e+007 -2.938446e+007 -5.201694e+007 -3.488555e+006 beqA1 22: -1.504220e+005 -1.044521e+005 -1.037142e+003 -3.031389e+003 -3.270549e+005 1.259372e+003 -4.586579e+003 -1.596584e+001 -2.566630e+005 -1.906598e+003 6.477520e+003 -2.220072e+002 -9.580872e+001 5.317202e+001 4.282421e+001 1.708802e+001 1.443647e+001 -1.176869e+000 -6.528670e-001 1.565426e+001 -6.285982e+007 7.881420e+003 4.891923e+003 7.229511e+002 2.448218e+003 2.581855e+001 beqA2 23: -1.476561e+005 -9.080530e+004 -3.837771e+002 -3.385256e+003 1.269367e+005 -3.399227e+003 -5.941105e+003 -6.936603e+002 2.707821e+005 2.029550e+003 -1.143507e+004 -3.078648e+002 -1.344595e+002 9.505926e+001 1.058526e+002 3.952836e+001 6.883530e+000 -1.229732e+001 -1.606824e+001 -9.991083e+000 -9.784641e+007 4.891923e+003 1.456332e+004 1.020986e+003 3.395915e+003 1.139673e+002 beqO 24: 6.835889e+004 4.098080e+004 3.153966e+002 1.246795e+003 2.881538e+004 7.142749e+002 8.824665e+002 3.436367e+002 -2.721658e+004 -1.814219e+002 -4.346037e+002 -9.946590e+001 -1.848643e+001 5.543507e+001 2.338257e+001 -6.524079e-001 -7.628858e+000 -8.636896e+000 1.268294e+001 5.435621e+000 -2.938446e+007 7.229511e+002 1.020986e+003 2.746231e+003 9.356901e+002 4.849437e+001 beqB 25: 2.029151e+005 1.337571e+005 1.011177e+003 3.606414e+003 1.496421e+005 1.731670e+003 1.351239e+003 3.513829e+002 -2.913602e+004 -2.237422e+002 -7.344513e+003 -1.855273e+002 -7.672735e+001 6.739051e+001 6.724206e+001 5.440278e+000 5.784910e-001 1.884227e+001 -3.041854e+000 -4.670431e-001 -5.201694e+007 2.448218e+003 3.395915e+003 9.356901e+002 5.498480e+003 8.000927e+001 beqX 26: -6.417668e+004 -3.488272e+004 -2.613168e+002 -1.321827e+003 -7.796500e+004 -2.329194e+002 1.501666e+002 1.525252e+001 -2.850077e+004 -2.151728e+002 1.542610e+003 -7.411595e+000 -3.068736e-001 7.644816e+000 6.344555e+000 5.015148e+000 1.495338e+000 -1.214260e+000 2.049218e+000 1.934515e+000 -3.488555e+006 2.581855e+001 1.139673e+002 4.849437e+001 8.000927e+001 2.991066e+002 } C_matrix_normalized { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 dA1O1 1: 100 -47 7 1 -34 9 -26 -1 23 -5 3 2 -3 2 -4 1 -3 1 -1 2 -3 -4 -2 -3 6 7 DeltaA1O 2: -47 100 -4 12 -56 -18 -45 3 38 -23 -1 -4 7 -6 10 -2 4 -1 1 -1 -6 14 -2 -2 -13 -12 deltaA1 3: 7 -4 100 49 -6 -73 -6 3 -5 -22 2 1 -1 -1 2 -1 4 0 7 -3 -1 19 -5 -2 -10 3 alphaA1 4: 1 12 49 100 -39 -73 -30 8 7 -19 -2 1 0 -1 2 2 0 3 1 -1 -6 9 -3 -4 -2 -2 dBO 5: -34 -56 -6 -39 100 5 67 -1 -59 18 2 1 -4 3 -5 0 -0 -1 1 -2 12 -8 5 6 5 7 tauOBO 6: 9 -18 -73 -73 5 100 21 -10 5 34 -1 1 -1 2 -4 -0 -3 -2 -4 4 -0 -17 2 2 9 1 rhoA2 7: -26 -45 -6 -30 67 21 100 -3 -40 21 -0 3 -3 2 -5 -2 -1 -2 -1 2 10 -3 8 5 5 6 alphaA2 8: -1 3 3 8 -1 -10 -3 100 0 -4 0 -5 2 -3 1 -2 -2 -0 1 2 -2 -1 13 -12 -11 -2 dA2O3 9: 23 38 -5 7 -59 5 -40 0 100 -82 1 -1 3 -2 4 -1 1 1 0 1 -5 6 -2 0 -5 -5 phiO3A2O3 10: -5 -23 -22 -19 18 34 21 -4 -82 100 -2 1 -2 2 -3 0 -2 -1 -3 1 -0 -10 0 -3 7 3 zero_error 11: 3 -1 2 -2 2 -1 -0 0 1 -2 100 0 -0 0 -0 0 0 0 -0 -0 1 3 0 -0 -1 3 bkg1030291520 12: 2 -4 1 1 1 1 3 -5 -1 1 0 100 -53 78 -50 59 -34 43 -21 25 4 13 12 11 11 -3 bkg1030291521 13: -3 7 -1 0 -4 -1 -3 2 3 -2 -0 -53 100 -60 75 -46 55 -30 35 -14 15 15 13 4 10 -3 bkg1030291522 14: 2 -6 -1 -1 3 2 2 -3 -2 2 0 78 -60 100 -60 77 -45 54 -28 32 3 3 2 -2 0 -7 bkg1030291523 15: -4 10 2 2 -5 -4 -5 1 4 -3 -0 -50 75 -60 100 -59 73 -42 46 -21 -8 5 -6 -6 -7 -8 bkg1030291524 16: 1 -2 -1 2 0 -0 -2 -2 -1 0 0 59 -46 77 -59 100 -58 71 -39 40 3 2 2 2 0 -7 bkg1030291525 17: -3 4 4 0 -0 -3 -1 -2 1 -2 0 -34 55 -45 73 -58 100 -54 63 -25 -3 3 -2 -3 0 -6 bkg1030291526 18: 1 -1 0 3 -1 -2 -2 -0 1 -1 0 43 -30 54 -42 71 -54 100 -47 57 3 3 6 5 -4 -4 bkg1030291527 19: -1 1 7 1 1 -4 -1 1 0 -3 -0 -21 35 -28 46 -39 63 -47 100 -35 -1 3 1 -6 2 -5 bkg1030291528 20: 2 -1 -3 -1 -2 4 2 2 1 1 -0 25 -14 32 -21 40 -25 57 -35 100 1 -3 6 1 -2 -5 p1SCALE 21: -3 -6 -1 -6 12 -0 10 -2 -5 -0 1 4 15 3 -8 3 -3 3 -1 1 100 32 48 38 35 16 beqA1 22: -4 14 19 9 -8 -17 -3 -1 6 -10 3 13 15 3 5 2 3 3 3 -3 32 100 -8 11 -7 5 beqA2 23: -2 -2 -5 -3 5 2 8 13 -2 0 0 12 13 2 -6 2 -2 6 1 6 48 -8 100 16 2 5 beqO 24: -3 -2 -2 -4 6 2 5 -12 0 -3 -0 11 4 -2 -6 2 -3 5 -6 1 38 11 16 100 3 5 beqB 25: 6 -13 -10 -2 5 9 5 -11 -5 7 -1 11 10 0 -7 0 0 -4 2 -2 35 -7 2 3 100 4 beqX 26: 7 -12 3 -2 7 1 6 -2 -5 3 3 -3 -3 -7 -8 -7 -6 -4 -5 -5 16 5 5 5 4 100 } /* Bond lengths and angles Ca1:0 O1:4 0 -1 0 2.39802(73) O1:0 0 0 0 2.39802(73) 74.151(28) O1:3 -1 -1 0 2.39802(73) 74.151(28) 74.151(28) O2:1 0 0 0 2.44644(99) 154.723(59) 123.968(56) 93.016(35) O2:5 -1 -1 0 2.44644(99) 75.948(36) 123.968(56) 93.016(35) 154.723(59) O2:2 0 -1 0 2.44644(99) 75.948(36) 75.948(36) 93.016(35) 154.723(59) 123.968(56) O3:3 0 0 0 2.8181(25) 124.818(30) 68.425(39) 55.726(36) 141.855(31) 68.993(47) 86.515(45) O3:5 0 -1 0 2.8181(25) 117.155(12) 55.726(36) 124.818(30) 68.425(39) 86.515(45) 141.855(31) 68.993(47) O3:11 -1 -1 0 2.8181(25) 117.155(12) 117.155(12) 68.425(39) 55.726(36) 124.818(30) 68.993(47) 86.515(45) 141.855(31) Ca2:0 F:0 0 0 0 2.30639 O3:3 0 0 0 2.3357(14) 102.592 O3:2 0 0 -1 2.3357(14) 141.05(14) 102.592 O2:4 0 -1 0 2.3864(19) 85.674(69) 85.674(69) 152.241 O3:7 0 0 -1 2.5074(16) 74.861(84) 77.454(50) 135.734(63) 81.090 O3:6 0 0 0 2.5074(16) 59.338(55) 74.861(84) 135.734(63) 77.454(50) 81.090 O1:0 0 0 0 2.6871(20) 149.641(29) 149.641(29) 100.740(67) 72.241(60) 72.241(60) 107.018 P:3 0 0 0 3.0714(19) 170.433(58) 29.790(30) 29.790(30) 69.693(60) 106.165(52) 106.165(52) 82.549 O1:0 P:0 0 0 0 1.53411(96) Ca1:1 0 0 -1 2.39802 129.758(22) Ca1:0 0 0 0 2.39802 91.765 129.758(22) O3:1 0 0 -1 2.5271(12) 163.195 104.604 34.548(29) O3:0 0 0 0 2.5271(12) 58.828(54) 104.604 163.195 34.548(29) O2:0 0 0 0 2.5271(15) 58.828(49) 58.828(49) 111.768 111.768 34.548(32) Ca2:0 0 0 0 2.6871(21) 130.787(67) 78.910(60) 78.910(60) 101.759 101.759 96.239(64) O1:4 0 -1 0 2.8914(18) 77.023(65) 152.190(70) 141.692(59) 141.692(59) 52.924 52.924 173.262(74) O1:3 -1 -1 0 2.8914(18) 60.00000000000(29) 137.023(65) 92.190(70) 136.046(57) 136.046(57) 52.924 52.924 126.738(74) O3:2 0 0 -1 2.9744(16) 114.434(63) 75.398(67) 48.403(41) 120.913(49) 109.009(86) 66.330(74) 126.613 62.188 100.209(71) O3:3 0 0 0 2.9744(16) 95.518(76) 114.434(63) 75.398(67) 48.403(41) 120.913(49) 66.330(74) 109.009(86) 62.188 126.613 100.209(71) O2:0 P:0 0 0 0 1.53411(96) Ca2:3 -1 -1 0 2.3864(22) 124.595(78) Ca1:2 -1 0 -1 2.44644 113.394(23) 105.045(31) Ca1:3 -1 0 0 2.44644 89.450 113.394(23) 105.045(31) O3:1 0 0 -1 2.4823(18) 110.946 69.744 135.537(46) 35.999(46) O3:0 0 0 0 2.4823(18) 60.000(49) 69.744 110.946 135.537(46) 35.999(46) O1:0 0 0 0 2.5271(15) 60.586(30) 60.586(30) 126.076 126.076 90.047(71) 34.548(32) O3:9 -1 -1 -1 2.9760(29) 134.324(74) 165.082(88) 123.315(61) 96.495 61.716 54.420(65) 154.841(26) O3:8 -1 -1 0 2.9760(29) 49.297(52) 134.324(74) 123.315(61) 165.082(88) 61.716 96.495 54.420(65) 154.841(26) O2:3 -1 0 0 3.0106(24) 102.504(51) 102.504(51) 115.977(77) 64.778(66) 64.778(66) 52.026 52.026 153.976(83) 81.429(86) O2:4 -1 -1 0 3.0106(24) 60.00000000000(22) 48.989(51) 48.989(51) 175.977(77) 116.095(69) 116.095(69) 52.026 52.026 93.976(83) 141.429(86) P:4 -1 -1 0 3.1687(22) 28.603(33) 88.603(33) 28.696(26) 28.696(26) 155.420(81) 138.015(68) 138.015(68) 68.276 68.276 65.373(67) 170.032(85) P:0 O1:0 0 0 0 1.53411(96) O3:1 0 0 -1 1.53411(68) 110.904(59) O3:0 0 0 0 1.53411(68) 108.001(65) 110.904(59) O2:0 0 0 0 1.53411(96) 108.001(73) 108.001(73) 110.904(64) Ca2:4 0 0 0 3.0714(19) 114.902(64) 54.294(39) 54.294(39) 134.194(71) O2:3 -1 0 0 3.1687(22) 44.934(41) 69.968(85) 68.662(84) 68.662(84) 179.128(88) O3:0 P:0 0 0 0 1.53411(68) Ca2:2 0 0 0 2.3357(14) 142.886(84) O3:1 0 0 -1 2.4823(17) 160.524(75) 35.999(33) O2:0 0 0 0 2.4823(18) 60.000(25) 133.199(94) 35.999(31) Ca2:4 0 0 0 2.5074(16) 105.403(71) 60.331(28) 117.63(11) 95.915(59) O1:0 0 0 0 2.5271(12) 116.640(55) 60.586(24) 60.586(27) 110.338(72) 34.548(35) Ca1:3 -1 0 0 2.81811 111.952(32) 98.493(43) 54.531(27) 99.816(60) 99.621(38) 89.945(50) O1:2 0 0 0 2.9744(16) 48.819 148.290(74) 93.116(51) 102.845(88) 137.759(38) 59.356(45) 138.69(11) O2:3 -1 0 0 2.9760(29) 72.409(51) 49.860 117.187(57) 50.719(56) 66.233(81) 65.352(26) 130.282(68) 82.642(85) O3:5 0 0 0 3.0328(25) 64.591(59) 49.744(41) 83.460 161.712(69) 48.741(25) 129.084(63) 108.471(31) 75.033(50) 141.988(77) O3:3 0 0 0 3.0328(25) 110.452(30) 168.360(68) 113.139(53) 141.596 63.926(67) 117.821(77) 120.302(65) 108.471(31) 53.805(56) 97.823(91) F:0 0 0 0 3.13291 71.945(44) 71.945(28) 96.415(25) 120.150(20) 145.132 89.877(30) 46.660(43) 126.439(17) 66.662(57) 97.476(45) 94.456(54) F:0 Ca2:0 0 0 0 2.3064(19) Ca2:4 0 0 0 2.3064(19) 120.00000000000(19) Ca2:3 0 0 0 2.3064(19) 120.000 120.00000000000(54) O3:7 0 0 -1 3.1329(22) 73.352(40) 153.990(24) 52.249(43) O3:6 0 0 0 3.1329(22) 46.677(51) 73.352(40) 153.990(24) 52.249(43) O3:9 0 0 -1 3.1329(22) 125.343(11) 105.342(29) 52.249(43) 73.352(40) 153.990(24) O3:8 0 0 0 3.1329(22) 46.677(51) 105.342(29) 125.343(11) 52.249(43) 73.352(40) 153.990(24) O3:0 0 0 0 3.1329(22) 105.342(29) 125.343(11) 105.342(29) 125.343(11) 153.990(24) 52.249(43) 73.352(40) O3:1 0 0 -1 3.1329(22) 46.677(51) 125.343(11) 105.342(29) 125.343(11) 105.342(29) 153.990(24) 52.249(43) 73.352(40) */