Output file: xlsx file: D:\tkProg\tkProg.main\tkprog_COE\XRD\data\phase1-out.xlsx X-ray source: CuKa1*1+CuKa2*0.5 ====== tkcrystal.Print start ====== CIF path = ..\data\phase1.cif CrystalName = 'Bi2 O S2' SampleName = Symmetry: Lattice system: tetragonal Lattice axis: tetragonal Space group: [P 4/n m m Z] #129 set 1 0: x,y,z 1: y+1/2, x+1/2, -z 2: -y, x+1/2, -z 3: y+1/2, -x, -z 4: -y, -x, -z 5: x+1/2, y+1/2, -z 6: -x, y+1/2, -z 7: x+1/2, -y, -z 8: -x, -y, -z 9: -y+1/2, -x+1/2, z 10: y, -x+1/2, z 11: -y+1/2, x, z 12: y, x, z 13: -x+1/2, -y+1/2, z 14: x, -y+1/2, z 15: -x+1/2, y, z 16: x, y, z Real space: cell: 3.96086000 3.96086000 13.80240000 A 90.000000 90.000000 90.000000 Metrics gij: Lattice vectors aij: Volume: 216.53773695513502 A^3 Reciprocal space: cell: 0.252470 0.252470 0.072451 A^-1 90.0 90.0 90.0 Metrics Rgij (A): Lattice vectors Raij (A^-1): Volume: 0.004618132682374861 A^-3 Properties: Chemical composition: Bi2S2O Sum chemical composition: Bi4S4O2 Formula unit: 2.0 Unit cell weight: 996.18428 Density: 7.6393g/cm3 Atom density: 4.618133e+22 /cm3 Atom types: Bi (Bi) charge= 3.0000 [Z= 83 M=208.9804] S ( S) charge= -2.0000 [Z= 16 M=32.0660] O ( O) charge= -2.0000 [Z= 8 M=15.9994] Asymmetric atom sites: 0: Bi1: Bi3+ charge= 3.000 ( 0.250, 0.250, 0.132) occ= 1.0000 m=2 1: Bi2: Bi3+ charge= 3.000 (-0.250, -0.250, 0.408) occ= 1.0000 m=2 2: S1: S2- charge=-2.000 (-0.250, -0.250, 0.108) occ= 1.0000 m=2 3: S2: S2- charge=-2.000 ( 0.250, 0.250, 0.312) occ= 1.0000 m=2 4: O1: O2- charge=-2.000 (-0.250, -0.750, 0.500) occ= 1.0000 m=2 Expanded atom sites: 0: Bi1: Bi3+ charge= 3.000 ( 0.250, 0.250, 0.132) occ= 1.0000 m=2 0: Bi1: Bi3+ charge= 3.000 ( 0.750, 0.750, 0.868) occ= 1.0000 m=2 1: Bi2: Bi3+ charge= 3.000 ( 0.750, 0.750, 0.408) occ= 1.0000 m=2 1: Bi2: Bi3+ charge= 3.000 ( 0.250, 0.250, 0.592) occ= 1.0000 m=2 2: S1: S2- charge=-2.000 ( 0.750, 0.750, 0.108) occ= 1.0000 m=2 2: S1: S2- charge=-2.000 ( 0.250, 0.250, 0.892) occ= 1.0000 m=2 3: S2: S2- charge=-2.000 ( 0.250, 0.250, 0.312) occ= 1.0000 m=2 3: S2: S2- charge=-2.000 ( 0.750, 0.750, 0.688) occ= 1.0000 m=2 4: O1: O2- charge=-2.000 ( 0.750, 0.250, 0.500) occ= 1.0000 m=2 4: O1: O2- charge=-2.000 ( 0.250, 0.750, 0.500) occ= 1.0000 m=2 ====== tkcrystal.Print end ====== X-ray source: CuKa1*1+CuKa2*0.5 Source: CuKa1 Wavelength: 1.54056 angstrom Intensity: 1.0 Source: CuKa2 Wavelength: 1.54439 angstrom Intensity: 0.5 2Theta range: 5 - 100 at 0.02 degree (4751 points) 2Theta range for a peak: 1.2 degree for 61 points FWHM of Gaussian functin: 0.1 degree Diffractions for wl=1.54056: 95 diffractions h k l m dhkl 2Theta Intensity 0 0 1 2 13.802400 6.398414 1133752.2618 0 0 2 2 6.901200 12.816886 865059.2528 0 0 3 2 4.600800 19.276048 1340875.6166 1 0 1 8 3.807197 23.345559 496742.0827 0 0 4 2 3.450600 25.797722 4959144.4160 1 0 2 8 3.435270 25.914844 17410688.2893 1 0 3 8 3.001719 29.738360 1604590.2955 1 1 0 4 2.800751 31.927155 9865795.7440 0 0 5 2 2.760480 32.405647 792.6157 1 1 1 8 2.744811 32.595773 722.7736 1 0 4 8 2.601768 34.442253 1449900.1428 1 1 2 8 2.595177 34.532461 85500.9333 1 1 3 8 2.392336 37.565191 583069.2328 0 0 6 2 2.300400 39.126361 215394.8827 1 0 5 8 2.264725 39.768468 2726145.2141 1 1 4 8 2.174584 41.491224 6857244.5607 1 0 6 8 1.989241 45.563630 2427773.4904 2 0 0 4 1.980430 45.777844 4182440.6543 0 0 7 2 1.971771 45.990374 819644.4545 1 1 5 8 1.966037 46.132242 62818.1968 2 0 1 8 1.960353 46.273773 43425.5494 2 0 2 8 1.903599 47.737654 135905.6794 2 0 3 8 1.819061 50.105102 454523.5918 1 1 6 8 1.777647 51.356167 615558.1935 1 0 7 8 1.765147 51.746656 356586.3948 2 1 1 16 1.756941 52.006371 112720.0552 0 0 8 2 1.725300 53.033764 181133.9427 2 0 4 8 1.717635 53.289051 2847213.2141 2 1 2 16 1.715735 53.352741 5307214.8972 2 1 3 16 1.653064 55.546175 528941.5974 1 1 7 8 1.612291 57.077757 2081777.3947 2 0 5 8 1.609151 57.199375 5226.5832 1 0 8 8 1.581755 58.284294 232819.2115 2 1 4 16 1.575842 58.524165 637035.0969 0 0 9 2 1.533600 60.300482 973.1762 2 0 6 8 1.500860 61.757885 246995.9879 2 1 5 16 1.490818 62.219992 1507165.1363 1 1 8 8 1.468954 63.252119 315158.6703 1 0 9 8 1.430142 65.177286 1537219.9355 2 1 6 16 1.403480 66.574332 1618128.5217 2 2 0 4 1.400375 66.741226 1366035.5947 2 0 7 8 1.397304 66.907202 1120389.5726 2 2 1 8 1.393223 67.129130 13006.5516 0 0 10 2 1.380240 67.845807 67385.1345 2 2 2 8 1.372406 68.286321 45208.7755 1 1 9 8 1.345144 69.868710 16358.0436 2 2 3 8 1.339692 70.194783 166037.5777 2 1 7 16 1.317712 71.543652 271013.6720 3 0 1 8 1.314287 71.758910 22005.8564 1 0 10 8 1.303372 72.454624 82134.0284 2 0 8 8 1.300884 72.615264 287058.4659 2 2 4 8 1.297589 72.829233 1171646.5017 3 0 2 8 1.296769 72.882686 1093763.8889 3 0 3 8 1.269066 74.740917 112017.2352 0 0 11 2 1.254764 75.741828 379584.2934 3 1 0 8 1.252534 75.900551 1746123.4781 2 2 5 8 1.248869 76.163052 3329.1663 3 1 1 16 1.247408 76.268238 1802.8432 1 1 10 8 1.238064 76.948805 139383.8692 2 1 8 16 1.235931 77.106053 214927.4699 3 0 4 8 1.233104 77.315565 146104.9132 3 1 2 16 1.232400 77.367915 26892.8667 2 0 9 8 1.212546 78.878298 2201.2103 3 1 3 16 1.208548 79.190468 165134.2049 1 0 11 8 1.196176 80.174264 11393.3213 2 2 6 8 1.196168 80.174927 125773.2875 3 0 5 8 1.191066 80.588718 376413.1646 3 1 4 16 1.177367 81.723996 1992608.2595 2 1 9 16 1.159433 83.266339 1637433.2214 0 0 12 2 1.150200 84.086630 287.4458 1 1 11 8 1.145097 84.547951 1063661.0106 3 0 6 8 1.145090 84.548607 443387.1909 2 2 7 8 1.141728 84.855736 624320.2340 3 1 5 16 1.140612 84.958297 22285.6928 2 0 10 8 1.132362 85.725051 148364.9382 1 0 12 8 1.104570 88.430747 6247.5477 3 1 6 16 1.100042 88.890579 275164.1544 3 0 7 8 1.097060 89.196438 82257.2835 3 2 1 16 1.095082 89.400767 26836.6777 2 1 10 16 1.088744 90.062837 101597.0839 2 2 8 8 1.087292 90.216072 175444.5995 3 2 2 16 1.084886 90.471469 1364311.1977 3 2 3 16 1.068508 92.256522 145287.4458 1 1 12 8 1.063972 92.765837 6324.6348 0 0 13 2 1.061723 93.020901 23313.4013 2 0 11 8 1.059929 93.225518 998065.6743 3 1 7 16 1.057256 93.532522 1209175.3782 3 0 8 8 1.048504 94.554688 72905.4811 3 2 4 16 1.046777 94.759678 199433.1037 2 2 9 8 1.034113 96.295952 1770.3026 1 0 13 8 1.025519 97.373659 833949.1026 2 1 11 16 1.023902 97.579725 16402.0092 3 2 5 16 1.020692 97.992154 547894.9658 3 1 8 16 1.013592 98.919698 247471.0786 3 0 9 8 1.000573 100.678829 627489.9051 Calculate specrum for wl=1.54056 0 0 1 2 13.802400 6.414338 564054.8708 0 0 2 2 6.901200 12.848884 430347.1367 0 0 3 2 4.600800 19.324429 666978.6658 1 0 1 8 3.807197 23.404418 247066.5874 0 0 4 2 3.450600 25.862969 2466393.9256 1 0 2 8 3.435270 25.980396 8659050.3834 1 0 3 8 3.001719 29.814005 797942.7623 1 1 0 4 2.800751 32.008658 4905815.0560 0 0 5 2 2.760480 32.488438 394.1263 1 1 1 8 2.744811 32.679077 359.3953 1 0 4 8 2.601768 34.530566 720913.5728 1 1 2 8 2.595177 34.621020 42512.3126 1 1 3 8 2.392336 37.662092 289882.5585 0 0 6 2 2.300400 39.227614 107081.8057 1 0 5 8 2.264725 39.871524 1355253.1376 1 1 4 8 2.174584 41.599152 3408768.5939 1 0 6 8 1.989241 45.683305 1206710.7679 2 0 0 4 1.980430 45.898147 2078845.4235 0 0 7 2 1.971771 46.111300 407394.6714 1 1 5 8 1.966037 46.253585 31222.9261 2 0 1 8 1.960353 46.395532 21583.9918 2 0 2 8 1.903599 47.863744 67547.1773 2 0 3 8 1.819061 50.238302 225892.4554 1 1 6 8 1.777647 51.493179 305916.8336 1 0 7 8 1.765147 51.884866 177213.1230 2 1 1 16 1.756941 52.145381 56018.3473 0 0 8 2 1.725300 53.175953 90016.4074 2 0 4 8 1.717635 53.432034 1414947.0924 2 1 2 16 1.715735 53.495922 2637463.6933 2 1 3 16 1.653064 55.696260 262855.4900 1 1 7 8 1.612291 57.232746 1034523.2531 2 0 5 8 1.609151 57.354755 2597.3096 1 0 8 8 1.581755 58.443196 115697.7094 2 1 4 16 1.575842 58.683850 316569.8864 0 0 9 2 1.533600 60.466029 483.6188 2 0 6 8 1.500860 61.928320 122747.0078 2 1 5 16 1.490818 62.391993 749006.8096 1 1 8 8 1.468954 63.427644 156626.3112 1 0 9 8 1.430142 65.359492 764008.5606 2 1 6 16 1.403480 66.761476 804268.2690 2 2 0 4 1.400375 66.928966 678974.3755 2 0 7 8 1.397304 67.095535 556882.9691 2 2 1 8 1.393223 67.318258 6464.9008 0 0 10 2 1.380240 68.037517 33495.0317 2 2 2 8 1.372406 68.479628 22472.4297 1 1 9 8 1.345144 70.067825 8132.1115 2 2 3 8 1.339692 70.395109 82544.5872 2 1 7 16 1.317712 71.749039 134747.2026 3 0 1 8 1.314287 71.965112 10941.4488 1 0 10 8 1.303372 72.663478 40840.0906 2 0 8 8 1.300884 72.824734 142738.2692 2 2 4 8 1.297589 73.039524 582606.6903 3 0 2 8 1.296769 73.093183 543881.9848 3 0 3 8 1.269066 74.958655 55712.1817 0 0 11 2 1.254764 75.963541 188809.8236 3 1 0 8 1.252534 76.122900 868559.8940 2 2 5 8 1.248869 76.386454 1656.0542 3 1 1 16 1.247408 76.492064 896.8148 1 1 10 8 1.238064 77.175385 69341.9205 2 1 8 16 1.235931 77.333273 106926.2781 3 0 4 8 1.233104 77.543639 72689.1733 3 1 2 16 1.232400 77.596204 13379.6617 2 0 9 8 1.212546 79.112831 1095.3797 3 1 3 16 1.208548 79.426308 82179.0440 1 0 11 8 1.196176 80.414263 5670.7821 2 2 6 8 1.196168 80.414929 62600.9712 3 0 5 8 1.191066 80.830488 187364.6088 3 1 4 16 1.177367 81.970673 992044.3935 2 1 9 16 1.159433 83.519818 815453.5855 0 0 12 2 1.150200 84.343795 143.1737 1 1 11 8 1.145097 84.807208 529848.7360 3 0 6 8 1.145090 84.807867 220867.5251 2 2 7 8 1.141728 85.116399 311017.1085 3 1 5 16 1.140612 85.219430 11102.2883 2 0 10 8 1.132362 85.989722 73924.7781 1 0 12 8 1.104570 88.708263 3114.8975 3 1 6 16 1.100042 89.170337 137206.8775 3 0 7 8 1.097060 89.477698 41019.6559 3 2 1 16 1.095082 89.683034 13383.4807 2 1 10 16 1.088744 90.348393 50675.2834 2 2 8 8 1.087292 90.502395 87512.9785 3 2 2 16 1.084886 90.759074 680573.9255 3 2 3 16 1.068508 92.553256 72510.7587 1 1 12 8 1.063972 93.065231 3156.9858 0 0 13 2 1.061723 93.321636 11637.9003 2 0 11 8 1.059929 93.527333 498257.4534 3 1 7 16 1.057256 93.835966 603702.2677 3 0 8 8 1.048504 94.863623 36410.3914 3 2 4 16 1.046777 95.069728 99606.8603 2 2 9 8 1.034113 96.614494 884.5962 1 0 13 8 1.025519 97.698313 416855.7551 2 1 11 16 1.023902 97.905562 8199.2126 3 2 5 16 1.020692 98.320375 273924.2679 3 1 8 16 1.013592 99.253353 123762.8080 3 0 9 8 1.000573 101.023082 314000.5560 Calculate specrum for wl=1.54439 Save to [D:\tkProg\tkProg.main\tkprog_COE\XRD\data\phase1-out.xlsx] (i) usage: python cif2xrd.py mode cif_path wavelength Q2min Q2max Q2step fwhm ex: python cif2xrd.py sim ..\data\phase1.cif CuKa1*1+CuKa2*0.5 5.0 100.0 0.02 0.1