'COMPOSITION GRADIENT NANOPARTICLE PROFILE REFINEMENT 'KIERAN ORR, INORGANIC CHEMISTRY DEPARTMENT, UNIVERSITY OF OXFORD 'INSPIRATION TAKEN FROM FILES CREATED BY MICHAEL GAULTOIS AND HAMISH YEUNG, REFINEMENT CONCEPTION: ANDREW GOODWIN 'ANNOTATIONS GIVEN AFTER APOSTROPHES '-------------------------------------------------------------- 'Batch mode details '-------------------------------------------------------------- 'macro data_directory {\\Mac\Home\Documents\KWPO\New_refinement_tests\ex_situ_patterns } 'Input the directory of files for fitting here. ''macro filename { File_Name(Run_Number) } ' 'Backup_INP 'num_runs 4 'total number of data files to be analized. ' ' 'Copy and paste table of filenames + step numbers ' 'between the curly brackets here: (These will be the names of the files once they have been fitted '#list File_Name Run_Step { ' 40C_Zn05Cd05.dat 1 ' 60C_Zn05Cd05.dat 2 ' 80C_Zn05Cd05.dat 3 ' 100C_Zn05Cd05.dat 4 '} ' 'macro filename { File_Name(Run_Number) } '-------------------------------------------------------------- 'Refinement quality statistics '-------------------------------------------------------------- 'These give information on the quality of the fit. 'Whole pattern indicators: r_wp 1.16268715 r_exp 19.5125221 r_p 0.817984639 gof 0.059586718 'gof = chi^2 = r_wp/r_exp 'Background subtracted indicators (_dash): r_wp_dash 31.8887811 r_p_dash 45.1313626 r_exp_dash 535.165926 weighted_Durbin_Watson 0.125465987 '-------------------------------------------------------------- 'Refinement flags '-------------------------------------------------------------- iters 300 'Maximum number of iterations before refinement will stop if convergence not reached. chi2_convergence_criteria 0.00001 'Defines when fit is good enough to stop the refinement. do_errors 'Show errors after each refined parameter. Can be commented out if refinement is taking too long. num_runs 50 'continue_after_convergence '-------------------------------------------------------------- 'Datafile and calculation range '-------------------------------------------------------------- xdd 81037_20sBin_2theta_00170.xy 'First data file name of the batch start_X 2.5 'Starting point, change if desired finish_X 15 'End point, change if desired 'exclude 2.9 3.4 'Exclude a region of data (min max) x_calculation_step = Yobs_dx_at(Xo); convolution_step 4 'Calculate the x step at each peak '-------------------------------------------------------------- 'X-rays and instrument geometry '-------------------------------------------------------------- 'Specimen_Displacement(displ, 0.11011_0.01127 min -1 max = 1;) 'Sample offset along beam path in mm. 'Zero_Error(, 0.00050) 'Zero error of the instrument. DO NOT REFINE ZE and 'SD simultaneously, as they are highly correlated and 'also correlated with ADPs lam ymin_on_ymax 1e-4 la 1 lo 0.22946 'Wavelength (from calibration file) 'in situ: 0.22946, ex situ: 0.82444 were used in this work lh 0.001 LP_Factor(90) '2th angle of any monochromator. 'Use 90 for neutron or synchrotron 'Use 0 for no monochromated lab data. Radius(10000,1835.124) 'source-sample, sample-detector distances (mm) '-------------------------------------------------------------- 'Background function '-------------------------------------------------------------- 'Chebyshev polynomial coefficients (use as few terms as possible): 'defines the model being used to fit the background. Numbers given are starting coefficients for the refinement bkg @ 180000 0 0 0 0 0 '-------------------------------------------------------------- ' Parameter definitions '-------------------------------------------------------------- prm rc = 0.95 'This line defines the starting point for rc parameter. prm a0 17.49108 min 17.016 max 17.988 'This line defines the starting point for a0 parameter and bounds within which it can be refined. prm sig 0.35735 min 0 max 1 'This line defines the starting point for sigma (sig) parameter and bounds within which it can be refined. prm nu 0.5 min -20 max 20 'This line defines the starting point for nu parameter and bounds within which it can be refined. prm csL 50 min 0 'This line defines the starting point for the crystalliste size parameter and bounds within which it can be refined. prm !r1 0.02 'These next 50 lines define our 50 evenly spaced values or radius r that give rise to our 50 shells in the refinement. prm !r2 0.04 'The exclamation mark fixes these parameters so they are not refined. prm !r3 0.06 prm !r4 0.08 prm !r5 0.10 prm !r6 0.12 prm !r7 0.14 prm !r8 0.16 prm !r9 0.18 prm !r10 0.20 prm !r11 0.22 prm !r12 0.24 prm !r13 0.26 prm !r14 0.28 prm !r15 0.30 prm !r16 0.32 prm !r17 0.34 prm !r18 0.36 prm !r19 0.38 prm !r20 0.40 prm !r21 0.42 prm !r22 0.44 prm !r23 0.46 prm !r24 0.48 prm !r25 0.50 prm !r26 0.52 prm !r27 0.54 prm !r28 0.56 prm !r29 0.58 prm !r30 0.60 prm !r31 0.62 prm !r32 0.64 prm !r33 0.66 prm !r34 0.68 prm !r35 0.70 prm !r36 0.72 prm !r37 0.74 prm !r38 0.76 prm !r39 0.78 prm !r40 0.80 prm !r41 0.82 prm !r42 0.84 prm !r43 0.86 prm !r44 0.88 prm !r45 0.90 prm !r46 0.92 prm !r47 0.94 prm !r48 0.96 prm !r49 0.98 prm !r50 1.00 prm a1 = a0 + sig * ((Abs(rc-r1))^(nu+1))/(rc-r1); : 17.8 'These next 50 lines all link the values of the lattice parameter (ai) of each shell (i) according to the model equation given in the main text prm a2 = a0 + sig * ((Abs(rc-r2))^(nu+1))/(rc-r2); : 17.7 'This is the key to how we model our particles with 50 shells using only the 5 refineable parameters above. prm a3 = a0 + sig * ((Abs(rc-r3))^(nu+1))/(rc-r3); : 17.6 'ai parameters cannot refine freely as they are bounded by these equations in the paramter definitions prm a4 = a0 + sig * ((Abs(rc-r4))^(nu+1))/(rc-r4); : 17.5 prm a5 = a0 + sig * ((Abs(rc-r5))^(nu+1))/(rc-r5); : 17.4 prm a6 = a0 + sig * ((Abs(rc-r6))^(nu+1))/(rc-r6); : 17.3 prm a7 = a0 + sig * ((Abs(rc-r7))^(nu+1))/(rc-r7); : 17.2 prm a8 = a0 + sig * ((Abs(rc-r8))^(nu+1))/(rc-r8); : 17.15 prm a9 = a0 + sig * ((Abs(rc-r9))^(nu+1))/(rc-r9); : 17.1 prm a10 = a0 + sig * ((Abs(rc-r10))^(nu+1))/(rc-r10); : 17.05 prm a11 = a0 + sig * ((Abs(rc-r11))^(nu+1))/(rc-r11); : 17.05 prm a12 = a0 + sig * ((Abs(rc-r12))^(nu+1))/(rc-r12); : 17.05 prm a13 = a0 + sig * ((Abs(rc-r13))^(nu+1))/(rc-r13); : 17.05 prm a14 = a0 + sig * ((Abs(rc-r14))^(nu+1))/(rc-r14); : 17.05 prm a15 = a0 + sig * ((Abs(rc-r15))^(nu+1))/(rc-r15); : 17.05 prm a16 = a0 + sig * ((Abs(rc-r16))^(nu+1))/(rc-r16); : 17.05 prm a17 = a0 + sig * ((Abs(rc-r17))^(nu+1))/(rc-r17); : 17.05 prm a18 = a0 + sig * ((Abs(rc-r18))^(nu+1))/(rc-r18); : 17.05 prm a19 = a0 + sig * ((Abs(rc-r19))^(nu+1))/(rc-r19); : 17.05 prm a20 = a0 + sig * ((Abs(rc-r20))^(nu+1))/(rc-r20); : 17.05 prm a21 = a0 + sig * ((Abs(rc-r21))^(nu+1))/(rc-r21); : 17.05 prm a22 = a0 + sig * ((Abs(rc-r22))^(nu+1))/(rc-r22); : 17.05 prm a23 = a0 + sig * ((Abs(rc-r23))^(nu+1))/(rc-r23); : 17.05 prm a24 = a0 + sig * ((Abs(rc-r24))^(nu+1))/(rc-r24); : 17.05 prm a25 = a0 + sig * ((Abs(rc-r25))^(nu+1))/(rc-r25); : 17.05 prm a26 = a0 + sig * ((Abs(rc-r26))^(nu+1))/(rc-r26); : 17.05 prm a27 = a0 + sig * ((Abs(rc-r27))^(nu+1))/(rc-r27); : 17.05 prm a28 = a0 + sig * ((Abs(rc-r28))^(nu+1))/(rc-r28); : 17.05 prm a29 = a0 + sig * ((Abs(rc-r29))^(nu+1))/(rc-r29); : 17.05 prm a30 = a0 + sig * ((Abs(rc-r30))^(nu+1))/(rc-r30); : 17.05 prm a31 = a0 + sig * ((Abs(rc-r31))^(nu+1))/(rc-r31); : 17.05 prm a32 = a0 + sig * ((Abs(rc-r32))^(nu+1))/(rc-r32); : 17.05 prm a33 = a0 + sig * ((Abs(rc-r33))^(nu+1))/(rc-r33); : 17.05 prm a34 = a0 + sig * ((Abs(rc-r34))^(nu+1))/(rc-r34); : 17.05 prm a35 = a0 + sig * ((Abs(rc-r35))^(nu+1))/(rc-r35); : 17.05 prm a36 = a0 + sig * ((Abs(rc-r36))^(nu+1))/(rc-r36); : 17.05 prm a37 = a0 + sig * ((Abs(rc-r37))^(nu+1))/(rc-r37); : 17.05 prm a38 = a0 + sig * ((Abs(rc-r38))^(nu+1))/(rc-r38); : 17.05 prm a39 = a0 + sig * ((Abs(rc-r39))^(nu+1))/(rc-r39); : 17.05 prm a40 = a0 + sig * ((Abs(rc-r40))^(nu+1))/(rc-r40); : 17.05 prm a41 = a0 + sig * ((Abs(rc-r41))^(nu+1))/(rc-r41); : 17.05 prm a42 = a0 + sig * ((Abs(rc-r42))^(nu+1))/(rc-r42); : 17.05 prm a43 = a0 + sig * ((Abs(rc-r43))^(nu+1))/(rc-r43); : 17.05 prm a44 = a0 + sig * ((Abs(rc-r44))^(nu+1))/(rc-r44); : 17.05 prm a45 = a0 + sig * ((Abs(rc-r45))^(nu+1))/(rc-r45); : 17.05 prm a46 = a0 + sig * ((Abs(rc-r46))^(nu+1))/(rc-r46); : 17.05 prm a47 = a0 + sig * ((Abs(rc-r47))^(nu+1))/(rc-r47); : 17.05 prm a48 = a0 + sig * ((Abs(rc-r48))^(nu+1))/(rc-r48); : 17.05 prm a49 = a0 + sig * ((Abs(rc-r49))^(nu+1))/(rc-r49); : 17.05 prm a50 = a0 + sig * ((Abs(rc-r50))^(nu+1))/(rc-r50); : 17.05 prm x1 = (a1-17.016)/0.972;: 0.85641 'These next 50 lines calculate the Cd mole fraction of each shell according to Vegard's law. prm x2 = (a2-17.016)/0.972;: 0.12113 '17.016 Angstroms is the literature lattice parameter for Zn-ZIF-8. prm x3 = (a3-17.016)/0.972;: 0.12113 '17.988 Angstroms is the literature lattice parameter for Cd-ZIF-8. prm x4 = (a4-17.016)/0.972;: 0.12113 '0.972 Angstroms is the difference in lattice parameters. prm x5 = (a5-17.016)/0.972;: 0.12113 prm x6 = (a6-17.016)/0.972;: 0.12113 prm x7 = (a7-17.016)/0.972;: 0.12113 prm x8 = (a8-17.016)/0.972;: 0.12113 prm x9 = (a9-17.016)/0.972;: 0.12113 prm x10 = (a10-17.016)/0.972;: 0.12113 prm x11 = (a11-17.016)/0.972;: 0.12113 prm x12 = (a12-17.016)/0.972;: 0.12113 prm x13 = (a13-17.016)/0.972;: 0.12113 prm x14 = (a14-17.016)/0.972;: 0.12113 prm x15 = (a15-17.016)/0.972;: 0.12113 prm x16 = (a16-17.016)/0.972;: 0.12113 prm x17 = (a17-17.016)/0.972;: 0.12113 prm x18 = (a18-17.016)/0.972;: 0.12113 prm x19 = (a19-17.016)/0.972;: 0.12113 prm x20 = (a20-17.016)/0.972;: 0.12113 prm x21 = (a21-17.016)/0.972;: 0.12113 prm x22 = (a22-17.016)/0.972;: 0.12113 prm x23 = (a23-17.016)/0.972;: 0.12113 prm x24 = (a24-17.016)/0.972;: 0.12113 prm x25 = (a25-17.016)/0.972;: 0.12113 prm x26 = (a26-17.016)/0.972;: 0.12113 prm x27 = (a27-17.016)/0.972;: 0.12113 prm x28 = (a28-17.016)/0.972;: 0.12113 prm x29 = (a29-17.016)/0.972;: 0.12113 prm x30 = (a30-17.016)/0.972;: 0.12113 prm x31 = (a31-17.016)/0.972;: 0.12113 prm x32 = (a32-17.016)/0.972;: 0.12113 prm x33 = (a33-17.016)/0.972;: 0.12113 prm x34 = (a34-17.016)/0.972;: 0.12113 prm x35 = (a35-17.016)/0.972;: 0.12113 prm x36 = (a36-17.016)/0.972;: 0.12113 prm x37 = (a37-17.016)/0.972;: 0.12113 prm x38 = (a38-17.016)/0.972;: 0.12113 prm x39 = (a39-17.016)/0.972;: 0.12113 prm x40 = (a40-17.016)/0.972;: 0.12113 prm x41 = (a41-17.016)/0.972;: 0.12113 prm x42 = (a42-17.016)/0.972;: 0.12113 prm x43 = (a43-17.016)/0.972;: 0.12113 prm x44 = (a44-17.016)/0.972;: 0.12113 prm x45 = (a45-17.016)/0.972;: 0.12113 prm x46 = (a46-17.016)/0.972;: 0.12113 prm x47 = (a47-17.016)/0.972;: 0.12113 prm x48 = (a48-17.016)/0.972;: 0.12113 prm x49 = (a49-17.016)/0.972;: 0.12113 prm x50 = (a50-17.016)/0.972;: 0.12113 prm Stot 1 prm S1 = Stot*(r1^4);: 1 'These next 50 lines define the scale appropriate scal factor for each of the shells. prm S2 = Stot*(r2^4);: 1 'The form of the scale factor is a constant (Stot), which is freely refineable, multiplied by the radius of each shell to the power of 4. prm S3 = Stot*(r3^4);: 1 'The reason for the power of 4 stems from two factors: prm S4 = Stot*(r4^4);: 1 '(i) Each shell's surface area scales with the radius squared, so it's contribution to the scattering must also scale with the radius squared prm S5 = Stot*(r5^4);: 1 '(ii) The detected intensity is corresponds to the squared modulus of the scattered radiation prm S6 = Stot*(r6^4);: 1 'Therefore, overall we must multiply the signature of each of the phases by a factor of the radius to the fourth power. prm S7 = Stot*(r7^4);: 1 prm S8 = Stot*(r8^4);: 1 prm S9 = Stot*(r9^4);: 1 prm S10 = Stot*(r10^4);: 1 prm S11 = Stot*(r11^4);: 1 prm S12 = Stot*(r12^4);: 1 prm S13 = Stot*(r13^4);: 1 prm S14 = Stot*(r14^4);: 1 prm S15 = Stot*(r15^4);: 1 prm S16 = Stot*(r16^4);: 1 prm S17 = Stot*(r17^4);: 1 prm S18 = Stot*(r18^4);: 1 prm S19 = Stot*(r19^4);: 1 prm S20 = Stot*(r20^4);: 1 prm S21 = Stot*(r21^4);: 1 prm S22 = Stot*(r22^4);: 1 prm S23 = Stot*(r23^4);: 1 prm S24 = Stot*(r24^4);: 1 prm S25 = Stot*(r25^4);: 1 prm S26 = Stot*(r26^4);: 1 prm S27 = Stot*(r27^4);: 1 prm S28 = Stot*(r28^4);: 1 prm S29 = Stot*(r29^4);: 1 prm S30 = Stot*(r30^4);: 1 prm S31 = Stot*(r31^4);: 1 prm S32 = Stot*(r32^4);: 1 prm S33 = Stot*(r33^4);: 1 prm S34 = Stot*(r34^4);: 1 prm S35 = Stot*(r35^4);: 1 prm S36 = Stot*(r36^4);: 1 prm S37 = Stot*(r37^4);: 1 prm S38 = Stot*(r38^4);: 1 prm S39 = Stot*(r39^4);: 1 prm S40 = Stot*(r40^4);: 1 prm S41 = Stot*(r41^4);: 1 prm S42 = Stot*(r42^4);: 1 prm S43 = Stot*(r43^4);: 1 prm S44 = Stot*(r44^4);: 1 prm S45 = Stot*(r45^4);: 1 prm S46 = Stot*(r46^4);: 1 prm S47 = Stot*(r47^4);: 1 prm S48 = Stot*(r48^4);: 1 prm S49 = Stot*(r49^4);: 1 prm S50 = Stot*(r50^4);: 1 '-------------------------------------------------------------- 'Information on structure 'Type in phase/space group/cell etc 'Comment in/out sections as needed '-------------------------------------------------------------- str a =a1;: 17.848429`_0.012306 'require that all lattice parameters are equal (cubic symmetry) b =a1;: 17.848429`_0.012306 'For phase i, the relevant lattice parameter to use is ai c =a1;: 17.848429`_0.012306 al 90 'Angles between unit cell vectors are all started at 90 degrees (cubic symmetry) be 90 ga 90 space_group "I -4 3 m" 'Input crystal's space group here site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 'These lines that follow outline the atomic positions from a cif file site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x1; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 'The site occupancy of Cd for each shell, i, is equal to the Cd mole fraction, xi, calculated above. site Zn occ Zn =(1-x1); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 'The site occupancy of Zn for each shell, i, is equal to one minus the Cd mole fraction, xi, calculated above. site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r1^4); 'Refinement was most stable when strating with scale=0.001 Stot*(ri^4) weight_percent wp1 1 r_bragg 1.08519119 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) 'Details peakshape parameters according to the Thompson, Cox, Hastings, Pseudo Voigt peak shape. Phase_Density_g_on_cm3( 1.12560`_0.00233) CS_L(cs, =csL;) 'Refines the crystallite size parameter. Included to initially to just give finte peak broadening, but the particle sizes calculated actually match well with the data presented in the main text. '------------------------------------------------------------------------------ str 'The above lines of the refinement now repeat for the 49 remaining shells in the refinement... a =a2;: 17.133736`_0.012306 b =a2;: 17.133736`_0.012306 c =a2;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x2; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x2); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r2^4); weight_percent wp2 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) ''------------------------------------------------------------------------------ str a =a3;: 17.133736`_0.012306 b =a3;: 17.133736`_0.012306 c =a3;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x3; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x3); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r3^4); weight_percent wp3 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a4;: 17.133736`_0.012306 b =a4;: 17.133736`_0.012306 c =a4;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x4; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x4); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r4^4); weight_percent wp4 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a5;: 17.133736`_0.012306 b =a5;: 17.133736`_0.012306 c =a5;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x5; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x5); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r5^4); weight_percent wp5 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) ''------------------------------------------------------------------------------ str a =a6;: 17.133736`_0.012306 b =a6;: 17.133736`_0.012306 c =a6;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x6; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x6); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r6^4); weight_percent wp6 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a7;: 17.133736`_0.012306 b =a7;: 17.133736`_0.012306 c =a7;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x7; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x7); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r7^4); weight_percent wp7 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a8;: 17.133736`_0.012306 b =a8;: 17.133736`_0.012306 c =a8;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x8; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x8); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r8^4); weight_percent wp8 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a9;: 17.133736`_0.012306 b =a9;: 17.133736`_0.012306 c =a9;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x9; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x9); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r9^4); weight_percent wp9 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a10;: 17.133736`_0.012306 b =a10;: 17.133736`_0.012306 c =a10;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x10; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x10); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r10^4); weight_percent wp10 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a11;: 17.133736`_0.012306 b =a11;: 17.133736`_0.012306 c =a11;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x11; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x11); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r11^4); weight_percent wp11 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a12;: 17.133736`_0.012306 b =a12;: 17.133736`_0.012306 c =a12;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x12; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x12); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r12^4); weight_percent wp12 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a13;: 17.133736`_0.012306 b =a13;: 17.133736`_0.012306 c =a13;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x13; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x13); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r13^4); weight_percent wp13 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a14;: 17.133736`_0.012306 b =a14;: 17.133736`_0.012306 c =a14;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x14; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x14); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r14^4); weight_percent wp14 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a15;: 17.133736`_0.012306 b =a15;: 17.133736`_0.012306 c =a15;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x15; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x15); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r15^4); weight_percent wp15 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a16;: 17.133736`_0.012306 b =a16;: 17.133736`_0.012306 c =a16;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x16; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x16); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r16^4); weight_percent wp16 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a17;: 17.133736`_0.012306 b =a17;: 17.133736`_0.012306 c =a17;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x17; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x17); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r17^4); weight_percent wp17 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a18;: 17.133736`_0.012306 b =a18;: 17.133736`_0.012306 c =a18;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x18; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x18); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r18^4); weight_percent wp18 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a19;: 17.133736`_0.012306 b =a19;: 17.133736`_0.012306 c =a19;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x19; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x19); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r19^4); weight_percent wp19 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a20;: 17.133736`_0.012306 b =a20;: 17.133736`_0.012306 c =a20;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x20; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x20); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r20^4); weight_percent wp20 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a21;: 17.133736`_0.012306 b =a21;: 17.133736`_0.012306 c =a21;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x21; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x21); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r21^4); weight_percent wp21 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a22;: 17.133736`_0.012306 b =a22;: 17.133736`_0.012306 c =a22;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x22; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x22); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r22^4); weight_percent wp22 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a23;: 17.133736`_0.012306 b =a23;: 17.133736`_0.012306 c =a23;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x23; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x23); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r23^4); weight_percent wp23 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a24;: 17.133736`_0.012306 b =a24;: 17.133736`_0.012306 c =a24;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x24; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x24); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r24^4); weight_percent wp24 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a25;: 17.133736`_0.012306 b =a25;: 17.133736`_0.012306 c =a25;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x25; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x25); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r25^4); weight_percent wp25 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a26;: 17.133736`_0.012306 b =a26;: 17.133736`_0.012306 c =a26;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x26; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x26); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r26^4); weight_percent wp26 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a27;: 17.133736`_0.012306 b =a27;: 17.133736`_0.012306 c =a27;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x27; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x27); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r27^4); weight_percent wp27 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a28;: 17.133736`_0.012306 b =a28;: 17.133736`_0.012306 c =a28;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x28; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x28); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r28^4); weight_percent wp28 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a29;: 17.133736`_0.012306 b =a29;: 17.133736`_0.012306 c =a29;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x29; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x29); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r29^4); weight_percent wp29 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a30;: 17.133736`_0.012306 b =a30;: 17.133736`_0.012306 c =a30;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x30; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x30); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r30^4); weight_percent wp30 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a31;: 17.133736`_0.012306 b =a31;: 17.133736`_0.012306 c =a31;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x31; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x31); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r31^4); weight_percent wp31 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a32;: 17.133736`_0.012306 b =a32;: 17.133736`_0.012306 c =a32;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x32; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x32); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r32^4); weight_percent wp32 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a33;: 17.133736`_0.012306 b =a33;: 17.133736`_0.012306 c =a33;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x33; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x33); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r33^4); weight_percent wp33 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a34;: 17.133736`_0.012306 b =a34;: 17.133736`_0.012306 c =a34;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x34; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x34); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r34^4); weight_percent wp34 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a35;: 17.133736`_0.012306 b =a35;: 17.133736`_0.012306 c =a35;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x35; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x35); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r35^4); weight_percent wp35 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a36;: 17.133736`_0.012306 b =a36;: 17.133736`_0.012306 c =a36;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x36; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x36); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r36^4); weight_percent wp36 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a37;: 17.133736`_0.012306 b =a37;: 17.133736`_0.012306 c =a37;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x37; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x37); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r37^4); weight_percent wp37 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a38;: 17.133736`_0.012306 b =a38;: 17.133736`_0.012306 c =a38;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x38; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x38); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r38^4); weight_percent wp38 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a39;: 17.133736`_0.012306 b =a39;: 17.133736`_0.012306 c =a39;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x39; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x39); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r39^4); weight_percent wp39 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a40;: 17.133736`_0.012306 b =a40;: 17.133736`_0.012306 c =a40;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x40; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x40); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r40^4); weight_percent wp40 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a41;: 17.133736`_0.012306 b =a41;: 17.133736`_0.012306 c =a41;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x41; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x41); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r41^4); weight_percent wp41 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a42;: 17.133736`_0.012306 b =a42;: 17.133736`_0.012306 c =a42;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x42; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x42); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r42^4); weight_percent wp42 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a43;: 17.133736`_0.012306 b =a43;: 17.133736`_0.012306 c =a43;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x43; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x43); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r43^4); weight_percent wp43 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a44;: 17.133736`_0.012306 b =a44;: 17.133736`_0.012306 c =a44;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x44; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x44); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r44^4); weight_percent wp44 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a45;: 17.133736`_0.012306 b =a45;: 17.133736`_0.012306 c =a45;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x45; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x45); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r45^4); weight_percent wp45 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a46;: 17.133736`_0.012306 b =a46;: 17.133736`_0.012306 c =a46;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x46; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x46); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r46^4); weight_percent wp46 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a47;: 17.133736`_0.012306 b =a47;: 17.133736`_0.012306 c =a47;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x47; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x47); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r47^4); weight_percent wp47 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a48;: 17.133736`_0.012306 b =a48;: 17.133736`_0.012306 c =a48;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x48; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x48); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r48^4); weight_percent wp48 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a49;: 17.133736`_0.012306 b =a49;: 17.133736`_0.012306 c =a49;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x49; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x49); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r49^4); weight_percent wp49 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) '------------------------------------------------------------------------------ str a =a50;: 17.133736`_0.012306 b =a50;: 17.133736`_0.012306 c =a50;: 17.133736`_0.012306 al 90 be 90 ga 90 space_group "I -4 3 m" site C1 occ C 1.0 x 0.37840000 y 0.00540000 z 0.62160000 beq 1 site C2 occ C 1.0 x 0.37090000 y -0.10190000 z 0.687340 beq 1 site C3 occ C 1.0 x 0.40290000 y 0.08340000 z 0.59710000 beq 1 site H1 x 0.41137 y -0.15486 z 0.69119 occ H 1 beq 1.381 site H3A x 0.33784 y 0.11461 z 0.58745 occ H 0.5 beq 1.726 site H3B x 0.36681 y 0.12035 z 0.6742 occ H 0.5 beq 1.726 site H3C x 0.42721 y 0.10763 z 0.60647 occ H 0.5 beq 1.726 site N1 occ N 1.0 x 0.41093000 y -0.03440000 z 0.682950 beq 1 site Cd occ Cd =x50; x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site Zn occ Zn =(1-x50); x 0.50000000 y 0.00000000 z 0.75000000 beq 1 site N21 x 0.05883`_0.07083 y 0.31694`_0.21747 z 0.38430`_0.45883 occ N 0.5000 beq 5.268 site N21 x -0.02877`_0.63928 y 0.30540`_1.17355 z 0.44391`_1.44064 occ N 0.5000 beq 5.268 scale =0.0001 Stot*(r50^4); weight_percent wp50 1 r_bragg 0.587913186 ' TCHZ_Peak_Type(pku,-1.00000_LIMIT_MIN_-1,pkv, 0.17088_LIMIT_MAX_0.270876379,pkw, -0.00266,!pkz, 0.0000,pky, 0.43281_LIMIT_MIN_0.232811241,!pkx, 0.0000) ' Simple_Axial_Model(axial,10) Phase_Density_g_on_cm3( 1.13557`_0.00245) 'view_structure ' CS_G(@, 300) CS_L(cs, =csL;) ' Strain_L(@, .05) ' Strain_G(@, 0.00561`_LIMIT_MIN_0.0001) C_matrix_normalized 'Below is the correlation matrix (in percent) of all the refined parameters { 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 bkg23330720 1: 100 34 57 23 47 11 41 16 23 17 23 6 -8 -30 25 -19 bkg23333792 2: 34 100 29 68 21 48 16 36 9 25 5 2 -2 -8 6 -5 bkg23334304 3: 57 29 100 28 66 21 44 11 36 3 18 -2 3 16 -13 9 bkg23329184 4: 23 68 28 100 30 62 20 44 11 29 6 2 -2 -8 6 -5 bkg23324320 5: 47 21 66 30 100 30 61 17 42 10 25 1 -0 3 -2 0 bkg23336608 6: 11 48 21 62 30 100 27 55 17 30 4 -2 2 7 -6 7 bkg23332256 7: 41 16 44 20 61 27 100 30 55 19 35 3 -3 -14 11 -8 bkg23336864 8: 16 36 11 44 17 55 30 100 25 51 12 3 -3 -13 10 -9 bkg23337376 9: 23 9 36 11 42 17 55 25 100 23 46 -1 2 7 -6 5 bkg23331744 10: 17 25 3 29 10 30 19 51 23 100 24 3 -4 -23 18 -15 bkg23324576 11: 23 5 18 6 25 4 35 12 46 24 100 6 -5 -11 9 -18 a0 12: 6 2 -2 2 1 -2 3 3 -1 3 6 100 -83 -28 17 -3 sig 13: -8 -2 3 -2 -0 2 -3 -3 2 -4 -5 -83 100 22 -16 13 scale20117440_ 14: -30 -8 16 -8 3 7 -14 -13 7 -23 -11 -28 22 100 -75 -2 csL 15: 25 6 -13 6 -2 -6 11 10 -6 18 9 17 -16 -75 100 -8 scale20117632_ 16: -19 -5 9 -5 0 7 -8 -9 5 -15 -18 -3 13 -2 -8 100 }