========================================================================== Convert CIF file to powder XRD pattern ========================================================================== mode: plot_all Plug-in dir: D:\git\tkProg\tkprog_COE\xrd\filter Input file: D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT Output file: D:\Work\xrd_fit\240219_AlScN_300_5h_oradw_25_Al100-out.txt Load modules: Search modules: D:\git\tkProg\tkprog_COE\xrd\filter/*.py bruker2xrd: loaded cif2xrd: loaded csv2xrd: loaded miniflex_ras2xrd: loaded pdf_xlsx2xrd: loaded rietan_int2xrd: loaded rietan_pat2xrd: loaded rint2xrd: loaded topas_pro2xrd: loaded topas_txt2EVA: loaded topas_txt2xrd: loaded txt2xrd: loaded xlsx2xrd: loaded xy2xrd: loaded bruker2xrd: input_type={'file_type': 'Bruker Lynkx .txt'} output_type={'file_type': 'pXRD'} cif2xrd: input_type={'file_type': 'CIF'} output_type={'file_type': 'pXRD'} csv2xrd: input_type={'file_type': 'CSV'} output_type={'file_type': 'pXRD'} miniflex_ras2xrd: input_type={'file_type': 'MiniFlex .ras'} output_type={'file_type': 'pXRD'} pdf_xlsx2xrd: input_type={'file_type': 'PDF2 data copied to .xlsx'} output_type={'file_type': 'pXRD'} rietan_int2xrd: input_type={'file_type': 'RIETAN .int'} output_type={'file_type': 'pXRD'} rietan_pat2xrd: input_type={'file_type': 'RIETAN .pat'} output_type={'file_type': 'pXRD'} rint2xrd: input_type={'file_type': 'RINT2000 .asc'} output_type={'file_type': 'pXRD'} topas_pro2xrd: input_type={'file_type': 'TOPAS .pro'} output_type={'file_type': 'pXRD'} topas_txt2EVA: input_type={'file_type': 'TOPAS .txt'} output_type={'file_type': 'EVA xy .txt'} topas_txt2xrd: input_type={'file_type': 'TOPAS .txt'} output_type={'file_type': 'pXRD'} txt2xrd: input_type={'file_type': 'Text .txt'} output_type={'file_type': 'pXRD'} xlsx2xrd: input_type={'file_type': 'MSExcel .xlsx'} output_type={'file_type': 'pXRD'} xy2xrd: input_type={'file_type': 'xy'} output_type={'file_type': 'pXRD'} read_all_files(): Read input file [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT] try [bruker2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [cif2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [csv2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [miniflex_ras2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [pdf_xlsx2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [rietan_int2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [rietan_pat2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [rint2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [topas_pro2xrd] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=None try [topas_txt2EVA] for [D:/Work/xrd_fit/240219_AlScN_300_5h_oradw_25_Al100.TXT]: file_type=N (i) usage: python D:\git\tkProg\tkprog_COE\xrd\xrd_fit.py mode input_path cif_dir wavelength Q2min Q2max Q2step fwhm yscale BG_order LASSO_alpha ex: python D:\git\tkProg\tkprog_COE\xrd\xrd_fit.py plot_all D:/Work/xrd_fit/mixture.txt CuKa1*1+CuKa2*0.5 20.0 60.0 0.019999999999999574 0.2 linear -1 ex: python D:\git\tkProg\tkprog_COE\xrd\xrd_fit.py plot_one D:/Work/xrd_fit/mixture.txt CuKa1*1+CuKa2*0.5 20.0 60.0 0.019999999999999574 0.2 linear -1 ex: python D:\git\tkProg\tkprog_COE\xrd\xrd_fit.py plot_one2 D:/Work/xrd_fit/mixture.txt CuKa1*1+CuKa2*0.5 20.0 60.0 0.019999999999999574 0.2 linear -1 1e-10 ex: python D:\git\tkProg\tkprog_COE\xrd\xrd_fit.py fit D:/Work/xrd_fit/mixture.txt CuKa1*1+CuKa2*0.5 20.0 60.0 0.019999999999999574 0.2 linear -1 1e-10 ength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 2 diffractions h k l m dhkl 2Theta Intensity 1 1 1 8 2.358765 38.120323 2883514.2613 2 0 0 6 2.042750 44.305846 1387891.9380 Calculate specrum for wl=1.54056 1 1 1 8 2.358765 38.218767 1433561.5881 2 0 0 6 2.042750 44.421857 689868.6573 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\Al.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\Al.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\Al.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\Al.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 2 diffractions h k l m dhkl 2Theta Intensity 1 1 1 8 2.338124 38.470012 161173.9240 2 0 0 6 2.024875 44.717997 77583.4179 Calculate specrum for wl=1.54056 1 1 1 8 2.338124 38.569430 80127.9771 2 0 0 6 2.024875 44.835206 38563.3223 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\AlN.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\AlN.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\AlN.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\AlN.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 5 diffractions h k l m dhkl 2Theta Intensity 1 0 0 6 2.701133 33.137925 26443.7388 0 0 2 2 2.495500 35.957905 16046.0833 1 0 1 12 2.375548 37.840721 25019.6692 1 0 2 12 1.832976 49.698805 8777.6164 2 -1 0 6 1.559500 59.198112 16175.9071 Calculate specrum for wl=1.54056 1 0 0 6 2.701133 33.222695 13148.7873 0 0 2 2 2.495500 36.050366 7977.9864 1 0 1 12 2.375548 37.938387 12438.8347 1 0 2 12 1.832976 49.830775 4362.4028 2 -1 0 6 1.559500 59.360009 8038.5232 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase1.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase1.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase1.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\phase1.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 35 diffractions h k l m dhkl 2Theta Intensity 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 Calculate specrum for wl=1.54056 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 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase2.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase2.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase2.cif]: file_type={'file_type': 'CIF'} type matched. Error in tkCIF.GetNextKey(): Invalid key [; ] Error in tkCIF.GetNextKey(): Invalid key [Structural difference in superconductive and nonsuperconductive Bi-S planes ] Error in tkCIF.GetNextKey(): Invalid key [within Bi4 O4 Bi2 S4 blocks ] Error in tkCIF.GetNextKey(): Invalid key [; ] File [D:/git/tkProg.data/XRD/data\phase2.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 52 diffractions h k l m dhkl 2Theta Intensity 0 0 10 2 4.126192 21.518262 2543895.8394 1 0 1 8 3.944137 22.524205 7536981.3778 1 0 3 8 3.807436 23.344075 2074813.3702 1 0 5 8 3.571895 24.907356 53025152.8757 0 0 12 2 3.438493 25.890129 31088227.1619 1 0 7 8 3.288405 27.093797 89531781.1913 1 0 9 8 2.997838 29.777754 40230162.6426 0 0 14 2 2.947280 30.300700 4565384.1337 1 1 0 4 2.801755 31.915408 80513219.2275 1 1 2 8 2.776271 32.216295 984886.6683 1 0 11 8 2.724020 32.851576 7635404.9126 1 1 4 8 2.703799 33.104307 967219.7483 1 1 6 8 2.594681 34.539268 4191680.6352 0 0 16 2 2.578870 34.757752 1839672.6348 1 0 13 8 2.477201 36.232714 6573080.8847 1 1 8 8 2.461964 36.464814 1517915.0717 1 1 10 8 2.317904 38.818989 719256.6971 0 0 18 2 2.292329 39.269769 5632966.1367 1 0 15 8 2.259631 39.861915 13928660.9223 1 1 12 8 2.172012 41.542624 48674365.7949 1 0 17 8 2.069717 43.698617 7556138.5003 0 0 20 2 2.063096 43.846122 369461.6803 1 1 14 8 2.030638 44.584258 4664757.9544 2 0 0 4 1.981140 45.760507 36095104.7712 2 0 2 8 1.972068 45.983052 49141.2063 2 0 4 8 1.945583 46.645744 1007090.7691 1 0 19 8 1.904396 47.716435 13871274.2407 2 0 6 8 1.903718 47.734475 4118891.7324 1 1 16 8 1.897447 47.902105 5020874.2235 0 0 22 2 1.875542 48.497294 3506439.3260 2 0 8 8 1.849401 49.227927 1251275.2883 2 0 10 8 1.785947 51.100240 854750.7082 1 1 18 8 1.774170 51.464176 15267344.6534 2 1 1 16 1.770354 51.583249 1849846.6625 1 0 21 8 1.760303 51.899635 2737952.6989 2 1 3 16 1.757460 51.989859 654303.6475 2 1 5 16 1.732496 52.796408 15441615.1995 0 0 24 2 1.719247 53.235163 572292.6995 2 0 12 8 1.716598 53.323795 18668819.5217 2 1 7 16 1.696967 53.990370 28788158.4436 1 1 20 8 1.661291 55.247517 1302368.2155 2 1 9 16 1.652827 55.554821 13832418.8264 2 0 14 8 1.644203 55.871662 3046450.0115 1 0 23 8 1.634286 56.240677 34370.5741 2 1 11 16 1.602210 57.470232 3147476.6884 0 0 26 2 1.586997 58.073376 764899.3419 2 0 16 8 1.571066 58.719458 1977429.6076 1 1 22 8 1.558564 59.237206 8951809.0268 2 1 13 16 1.547199 59.716294 3153749.4860 1 0 25 8 1.523582 60.738642 6866429.0596 2 0 18 8 1.498919 61.846628 6668437.1425 2 1 15 16 1.489664 62.273567 7674274.4524 Calculate specrum for wl=1.54056 0 0 10 2 4.126192 21.572399 1265322.8140 1 0 1 8 3.944137 22.580938 3748773.3385 1 0 3 8 3.807436 23.402930 1031958.2246 1 0 5 8 3.571895 24.970276 26372287.5484 0 0 12 2 3.438493 25.955617 15461462.4641 1 0 7 8 3.288405 27.162444 44526402.6685 1 0 9 8 2.997838 29.853504 20005935.4677 0 0 14 2 2.947280 30.377844 2270270.8973 1 1 0 4 2.801755 31.996879 40035605.3531 1 1 2 8 2.776271 32.298576 489735.3624 1 0 11 8 2.724020 32.935572 3796634.3442 1 1 4 8 2.703799 33.188986 480937.2881 1 1 6 8 2.594681 34.627846 2084164.3726 0 0 16 2 2.578870 34.846926 914705.5928 1 0 13 8 2.477201 36.325931 3268055.4923 1 1 8 8 2.461964 36.558671 754683.2374 1 1 10 8 2.317904 38.919382 357576.0933 0 0 18 2 2.292329 39.371425 2800370.2894 1 0 15 8 2.259631 39.965233 6924358.0106 1 1 12 8 2.172012 41.650699 24196217.9245 1 0 17 8 2.069717 43.812871 3755938.5989 0 0 20 2 2.063096 43.960803 183647.9419 1 1 14 8 2.030638 44.701078 2318656.0866 2 0 0 4 1.981140 45.880759 17940763.7708 2 0 2 8 1.972068 46.103956 24425.0657 2 0 4 8 1.945583 46.768599 500553.6902 1 0 19 8 1.904396 47.842462 6894236.7360 2 0 6 8 1.903718 47.860556 2047151.6257 1 1 16 8 1.897447 48.028685 2495439.9711 0 0 22 2 1.875542 48.625650 1742720.3197 2 0 8 8 1.849401 49.358477 621880.1425 2 0 10 8 1.785947 51.236468 424791.5520 1 1 18 8 1.774170 51.601519 7587468.1834 2 1 1 16 1.770354 51.720957 919323.0308 1 0 21 8 1.760303 52.038316 1360679.5523 2 1 3 16 1.757460 52.128818 325168.5740 2 1 5 16 1.732496 52.937860 7673900.0416 0 0 24 2 1.719247 53.377978 284405.9992 2 0 12 8 1.716598 53.466886 9277625.8096 2 1 7 16 1.696967 54.135544 14306388.8010 1 1 20 8 1.661291 55.396653 647208.4426 2 1 9 16 1.652827 55.704934 6873966.8163 2 0 14 8 1.644203 56.022783 1513918.0931 1 0 23 8 1.634286 56.392977 17080.2473 2 1 11 16 1.602210 57.626488 1564113.3277 0 0 26 2 1.586997 58.231590 380110.6690 2 0 16 8 1.571066 58.879783 982669.7514 1 1 22 8 1.558564 59.399232 4448550.6231 2 1 13 16 1.547199 59.879902 1567243.4258 1 0 25 8 1.523582 60.905651 3412282.6301 2 0 18 8 1.498919 62.017364 3313948.7729 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase3.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase3.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase3.cif]: file_type={'file_type': 'CIF'} type matched. Error in tkCIF.GetNextKey(): Invalid key [; ] Error in tkCIF.GetNextKey(): Invalid key [High-pressure and high-temperature multianvil synthesis of metastable ] Error in tkCIF.GetNextKey(): Invalid key [polymorphs of Bi2 O3: crystal structure and electronic properties ] Error in tkCIF.GetNextKey(): Invalid key [; ] File [D:/git/tkProg.data/XRD/data\phase3.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 195 diffractions h k l m dhkl 2Theta Intensity 0 0 2 2 4.932713 17.967863 290653.5577 1 0 -2 2 4.758794 18.630276 156074.2365 1 1 1 4 4.652171 19.061196 2999142.5390 2 0 0 2 4.452153 19.926088 7610632.9809 0 1 2 4 4.094793 21.685253 220443.6190 1 1 -2 4 3.993655 22.241336 17434.6602 1 0 2 2 3.975753 22.342775 3238.4333 2 1 0 4 3.807186 23.345633 5054315.7377 2 1 -1 4 3.787441 23.469060 5704.7555 2 0 -2 2 3.715404 23.930762 905342.5064 0 2 0 2 3.672000 24.217894 4924128.0234 1 1 2 4 3.496295 25.454859 1288309.5694 0 2 1 4 3.441348 25.868278 4205.9298 1 2 0 4 3.394676 26.230228 346783.0796 2 1 1 4 3.355419 26.542685 895976.9976 2 1 -2 4 3.315284 26.869998 66982319.7121 1 2 -1 4 3.291992 27.063714 1722631.2113 1 2 1 4 3.133762 28.458277 139822083.8524 1 1 -3 4 3.024817 29.506101 78776348.4887 2 0 2 2 3.006169 29.693331 64705566.1593 0 1 3 4 3.001323 29.742378 78618.1206 3 0 0 2 2.968102 30.083094 463939.9217 0 2 2 4 2.945473 30.319732 51076.5141 1 2 -2 4 2.907150 30.729220 700056.7407 2 2 0 4 2.832803 31.556435 845123.6922 2 2 -1 4 2.824641 31.650004 68306.7737 3 0 -2 2 2.817736 31.729614 141727.0389 3 1 -1 4 2.795110 31.993310 61140048.3831 2 1 2 4 2.782111 32.146843 792298.7899 3 1 0 4 2.751855 32.510030 2146.3178 2 1 -3 4 2.744080 32.604698 20629.4669 1 2 2 4 2.697497 33.183892 442598.4778 1 1 3 4 2.692340 33.249294 40520.8231 3 1 -2 4 2.630746 34.051213 463031.6864 2 2 -2 4 2.611707 34.307110 4680.5806 3 1 1 4 2.526524 35.501569 2063015.1476 1 0 -4 2 2.516567 35.646742 45097.0645 0 0 4 2 2.466357 36.397589 3439560.2200 1 2 -3 4 2.462437 36.457554 2066101.9023 0 2 3 4 2.449712 36.653648 189771.2394 1 1 -4 4 2.380673 37.756173 666107.2872 2 0 -4 2 2.379397 37.777191 553155.9614 0 3 1 4 2.375945 37.834152 1476691.2662 1 3 0 4 2.360421 38.092538 977415.7288 3 1 -3 4 2.347039 38.318178 3126232.6636 0 1 4 4 2.338032 38.471585 27371659.7423 3 0 2 2 2.335891 38.508232 33842.1611 3 2 -1 4 2.333668 38.546378 235678.1767 2 2 2 4 2.326086 38.677010 2899788.5973 1 3 -1 4 2.325079 38.694429 208533.6990 3 2 0 4 2.308315 38.986756 480760.0685 2 2 -3 4 2.303721 39.067661 1295103.8534 2 1 3 4 2.293412 39.250464 971623.2116 1 3 1 4 2.267268 39.721984 954548.5710 2 1 -4 4 2.263557 39.789845 1586383.6538 1 0 4 2 2.258111 39.889877 1901611.4864 3 2 -2 4 2.235427 40.312124 1004533.2259 4 0 0 2 2.226076 40.488863 333281.4434 3 1 2 4 2.226004 40.490228 21196.7581 4 0 -2 2 2.210334 40.790007 2597329.0157 0 3 2 4 2.192812 41.130634 175411.2983 1 3 -2 4 2.176861 41.445830 146876.3369 4 1 -1 4 2.174385 41.495203 99085.1347 3 2 1 4 2.170421 41.574486 828113.1222 1 1 4 4 2.158386 41.817148 78559.8806 2 3 0 4 2.145116 42.088092 1072394.7051 2 3 -1 4 2.141565 42.161195 219208.1733 4 1 0 4 2.130359 42.393638 21040311.4339 3 0 -4 2 2.129173 42.418394 16038.6125 4 1 -2 4 2.116549 42.683740 2684078.7246 1 3 2 4 2.084536 43.372173 41147.7610 1 2 -4 4 2.075848 43.562950 964710.2448 2 3 1 4 2.053481 44.062155 657544.4925 3 2 -3 4 2.053437 44.063149 2775289.2981 0 2 4 4 2.047397 44.199982 75318.8265 3 1 -4 4 2.044964 44.255346 13521.4671 2 3 -2 4 2.044177 44.273275 38692161.4585 2 2 3 4 2.017233 44.896613 124874.0558 4 1 1 4 2.001112 45.278283 139146.4812 2 2 -4 4 1.996828 45.380850 25332.8113 2 0 4 2 1.987876 45.596684 268966.5700 4 1 -3 4 1.978389 45.827758 39206.8169 3 2 2 4 1.970905 46.011756 207683.1258 1 3 -3 4 1.970185 46.029544 9211435.4817 0 3 3 4 1.963649 46.191604 741059.7242 1 1 -5 4 1.945743 46.641678 1104106.9373 4 2 -1 4 1.934807 46.921069 6054.0954 3 1 3 4 1.933415 46.956873 1600588.6225 1 2 4 4 1.923509 47.213335 601557.7087 2 1 4 4 1.918825 47.335616 110717.8726 0 1 5 4 1.905512 47.686746 227914.3400 4 2 0 4 1.903593 47.737813 30418.9656 3 3 -1 4 1.902344 47.771107 8186074.8053 2 3 2 4 1.898230 47.881103 911334.3229 2 1 -5 4 1.896300 47.932893 268590.7384 4 2 -2 4 1.893721 48.002278 51200.0485 3 3 0 4 1.888535 48.142407 7285.9103 4 0 2 2 1.886080 48.209047 1011843.5370 2 3 -3 4 1.886017 48.210771 55910.4177 1 3 3 4 1.868965 48.678997 45079.7487 4 0 -4 2 1.857702 48.993456 15146524.2589 3 3 -2 4 1.847990 49.268016 32719.1082 3 2 -4 4 1.841929 49.440989 64906.8613 0 4 0 2 1.836000 49.611412 15438765.2886 4 1 2 4 1.826798 49.878339 813578.2042 3 3 1 4 1.810754 50.350924 552619.6629 4 2 1 4 1.809691 50.382589 736493.0647 0 4 1 4 1.805008 50.522465 238061.0092 4 1 -4 4 1.800977 50.643531 616668.1134 5 0 -2 2 1.799998 50.673023 64102.3656 1 4 0 4 1.798173 50.728086 34766.1800 1 1 5 4 1.790562 50.959106 17832410.6641 1 4 -1 4 1.782400 51.209301 130350.8057 5 0 0 2 1.780861 51.256753 91403.9864 3 1 -5 4 1.775359 51.427178 845039.3217 1 2 -5 4 1.768430 51.643482 370852.9847 5 1 -1 4 1.767095 51.685403 2997975.3929 3 2 3 4 1.759159 51.935899 27328459.0739 1 4 1 4 1.755951 52.037870 4104334.7463 1 3 -4 4 1.754737 52.076578 265600.3704 5 1 -2 4 1.748252 52.284348 56474.0578 2 2 4 4 1.748148 52.287710 4166.4389 3 3 -3 4 1.741138 52.514271 493121.7282 0 2 5 4 1.738063 52.614294 418618.3672 0 3 4 4 1.737451 52.634247 21456545.0394 2 2 -5 4 1.731064 52.843472 62331.9784 5 1 0 4 1.730703 52.855335 197555.0465 3 0 4 2 1.727149 52.972560 37691.5550 0 4 2 4 1.720674 53.187527 9408.0447 2 3 3 4 1.718903 53.246637 1186031.5446 1 4 -2 4 1.712935 53.446870 79874.6761 2 3 -4 4 1.706226 53.673841 1758355.4723 2 4 0 4 1.697338 53.977617 237497.4448 2 4 -1 4 1.695578 54.038219 464351.6954 3 3 2 4 1.689968 54.232267 914548.3770 3 1 4 4 1.681280 54.535709 659233.4584 1 0 -6 2 1.681111 54.541661 66745.6083 5 1 -3 4 1.679135 54.611171 203103.6094 4 2 2 4 1.677710 54.661436 264327.6773 4 3 -1 4 1.667045 55.040638 154146.1075 1 4 2 4 1.666848 55.047693 2163.6475 1 3 4 4 1.659802 55.301320 175836.4498 2 0 -6 2 1.659726 55.304080 10853075.9505 4 2 -4 4 1.657642 55.379566 998489.0335 2 4 1 4 1.650842 55.627432 580436.6449 1 2 5 4 1.649511 55.676215 2949037.4723 5 1 1 4 1.648426 55.716021 11364778.9767 4 3 0 4 1.646955 55.770142 15831789.2881 2 4 -2 4 1.645996 55.805463 233240.0517 0 0 6 2 1.644238 55.870364 11887.7794 4 1 3 4 1.643693 55.890498 427286.5098 4 3 -2 4 1.640549 56.007033 3187601.4133 1 1 -6 4 1.638725 56.074887 202281.1931 3 2 -5 4 1.637602 56.116721 17953854.7746 2 1 5 4 1.635994 56.176753 72682.1383 5 2 -1 4 1.631109 56.359995 3485201.6545 2 1 -6 4 1.618898 56.823567 1452161.7167 4 1 -5 4 1.618656 56.832835 41573.7384 5 2 -2 4 1.616256 56.924944 36352.5312 5 0 -4 2 1.613383 57.035579 27121.7379 1 4 -3 4 1.606622 57.297744 30153.5465 3 3 -4 4 1.606531 57.301320 145559.0229 0 1 6 4 1.604515 57.379971 317513.0904 0 4 3 4 1.603072 57.436430 719340.3034 5 2 0 4 1.602359 57.464396 747011.1461 3 0 -6 2 1.586265 58.102747 71701.9601 4 3 1 4 1.585006 58.153312 3298.6543 5 1 -4 4 1.575805 58.525694 116259.3253 4 3 -3 4 1.573642 58.613949 9843.7570 5 0 2 2 1.572946 58.642434 338458.1868 3 4 -1 4 1.569192 58.796439 6131.8343 2 4 2 4 1.566881 58.891699 15393801.8928 3 4 0 4 1.561415 59.118273 458631.2926 5 2 -3 4 1.561173 59.128373 14782582.8124 2 4 -3 4 1.559991 59.177615 1577062.0607 1 0 6 2 1.559530 59.196846 372988.9223 1 3 -5 4 1.557063 59.300000 180189.4922 3 3 3 4 1.550724 59.566846 391188.2024 3 1 -6 4 1.550508 59.575958 162427.7144 1 4 3 4 1.550300 59.584764 2200.0267 2 3 4 4 1.543165 59.888339 312960.2876 3 4 -2 4 1.538266 60.098687 143854.3752 5 1 2 4 1.538063 60.107428 27576.1839 5 2 1 4 1.536401 60.179192 482508.4911 4 2 3 4 1.532566 60.345391 195434.9804 1 2 -6 4 1.528536 60.521107 69590.6913 2 2 5 4 1.526320 60.618214 408300.1671 1 1 6 4 1.525514 60.653623 95580.7292 3 4 1 4 1.516590 61.048453 528460.0075 2 2 -6 4 1.512408 61.235343 671464.1548 4 2 -5 4 1.512211 61.244192 43285.3173 6 0 -2 2 1.511294 61.285346 5583891.9956 4 0 4 2 1.503084 61.656490 6837976.5065 0 2 6 4 1.500662 61.766934 27012.4024 4 3 2 4 1.494066 62.069716 1214693.2397 Calculate specrum for wl=1.54056 0 0 2 2 4.932713 18.012904 144580.8019 1 0 -2 2 4.758794 18.677006 77635.5179 1 1 1 4 4.652171 19.109028 1491840.8700 2 0 0 2 4.452153 19.976134 3785630.5387 0 1 2 4 4.094793 21.739821 109647.2813 1 1 -2 4 3.993655 22.297338 8671.7781 1 0 2 2 3.975753 22.399039 1610.7516 2 1 0 4 3.807186 23.404492 2513885.1376 2 1 -1 4 3.787441 23.528240 2837.3883 2 0 -2 2 3.715404 23.991140 450287.2366 0 2 0 2 3.672000 24.279018 2449079.6311 1 1 2 4 3.496295 25.519209 640737.1042 0 2 1 4 3.441348 25.933709 2091.7843 1 2 0 4 3.394676 26.296607 172468.0052 2 1 1 4 3.355419 26.609883 445598.6005 2 1 -2 4 3.315284 26.938056 33312194.9602 1 2 -1 4 3.291992 27.132282 856708.4643 1 2 1 4 3.133762 28.530525 69534362.6904 1 1 -3 4 3.024817 29.581128 39174763.5600 2 0 2 2 3.006169 29.768856 32177314.4704 0 1 3 4 3.001323 29.818033 39095.8072 3 0 0 2 2.968102 30.159658 230709.1960 0 2 2 4 2.945473 30.396927 25399.2773 1 2 -2 4 2.907150 30.807509 348119.2533 2 2 0 4 2.832803 31.636941 420246.6264 2 2 -1 4 2.824641 31.730762 33966.1635 3 0 -2 2 2.817736 31.810585 70474.8863 3 1 -1 4 2.795110 32.074990 30402125.7767 2 1 2 4 2.782111 32.228936 393971.7881 3 1 0 4 2.751855 32.593103 1067.2479 2 1 -3 4 2.744080 32.688026 10257.8896 1 2 2 4 2.697497 33.268786 220075.7227 1 1 3 4 2.692340 33.334366 20148.3551 3 1 -2 4 2.630746 34.138462 230229.6020 2 2 -2 4 2.611707 34.395055 2327.2695 3 1 1 4 2.526524 35.592778 1025729.7896 1 0 -4 2 2.516567 35.738349 22422.1277 0 0 4 2 2.466357 36.491261 1710098.3172 1 2 -3 4 2.462437 36.551391 1027233.2508 0 2 3 4 2.449712 36.748026 94350.6740 1 1 -4 4 2.380673 37.853604 331164.2848 2 0 -4 2 2.379397 37.874680 275008.8142 0 3 1 4 2.375945 37.931800 734155.2886 1 3 0 4 2.360421 38.190904 485930.2788 3 1 -3 4 2.347039 38.417173 1554221.1056 0 1 4 4 2.338032 38.571008 13607881.2270 3 0 2 2 2.335891 38.607758 16824.6856 3 2 -1 4 2.333668 38.646010 117167.6473 2 2 2 4 2.326086 38.777006 1441626.8633 1 3 -1 4 2.325079 38.794474 103672.2523 3 2 0 4 2.308315 39.087618 239007.0026 2 2 -3 4 2.303721 39.168750 643851.5010 2 1 3 4 2.293412 39.352065 483032.6298 1 3 1 4 2.267268 39.824909 474537.0306 2 1 -4 4 2.263557 39.892961 788641.0286 1 0 4 2 2.258111 39.993275 945347.6630 3 2 -2 4 2.235427 40.416712 499376.6874 4 0 0 2 2.226076 40.593950 165680.9852 3 1 2 4 2.226004 40.595319 10537.3392 4 0 -2 2 2.210334 40.895945 1291172.8435 0 3 2 4 2.192812 41.237538 87198.7655 1 3 -2 4 2.176861 41.553629 73013.0227 4 1 -1 4 2.174385 41.603143 49255.6814 3 2 1 4 2.170421 41.682652 411657.8689 1 1 4 4 2.158386 41.926004 39052.0912 2 3 0 4 2.145116 42.197721 533082.5907 2 3 -1 4 2.141565 42.271033 108967.1524 4 1 0 4 2.130359 42.504141 10458945.8784 3 0 -4 2 2.129173 42.528968 7972.6411 4 1 -2 4 2.116549 42.795073 1334219.0653 1 3 2 4 2.084536 43.485485 20453.5658 1 2 -4 4 2.075848 43.676812 479531.5954 2 3 1 4 2.053481 44.177460 326842.8779 3 2 -3 4 2.053437 44.178457 1379501.3491 0 2 4 4 2.047397 44.315687 37438.2602 3 1 -4 4 2.044964 44.371211 6721.0205 2 3 -2 4 2.044177 44.389192 19232430.3500 2 2 3 4 2.017233 45.014341 62069.1083 4 1 1 4 2.001112 45.397125 69162.5128 2 2 -4 4 1.996828 45.499990 12591.5924 2 0 4 2 1.987876 45.716456 133688.1530 4 1 -3 4 1.978389 45.948207 19487.3771 3 2 2 4 1.970905 46.132745 103226.4028 1 3 -3 4 1.970185 46.150585 4578431.0947 0 3 3 4 1.963649 46.313122 368333.0045 1 1 -5 4 1.945743 46.764521 548773.6353 4 2 -1 4 1.934807 47.044737 3009.0410 3 1 3 4 1.933415 47.080647 795532.9271 1 2 4 4 1.923509 47.337868 298987.3330 2 1 4 4 1.918825 47.460512 55029.0272 0 1 5 4 1.905512 47.812684 113277.0199 4 2 0 4 1.903593 47.863903 15118.6857 3 3 -1 4 1.902344 47.897297 4068599.4641 2 3 2 4 1.898230 48.007620 452945.2847 2 1 -5 4 1.896300 48.059564 133492.9962 4 2 -2 4 1.893721 48.129156 25447.0276 3 3 0 4 1.888535 48.269703 3621.1706 4 0 2 2 1.886080 48.336542 502895.5675 2 3 -3 4 1.886017 48.338271 27787.9919 1 3 3 4 1.868965 48.807898 22404.7932 4 0 -4 2 1.857702 49.123301 7527819.3023 3 3 -2 4 1.847990 49.398686 16261.2856 3 2 -4 4 1.841929 49.572180 32258.3615 0 4 0 2 1.836000 49.743118 7672953.8242 4 1 2 4 1.826798 50.010852 404340.0371 3 3 1 4 1.810754 50.484870 274643.5174 4 2 1 4 1.809691 50.516631 366025.5407 0 4 1 4 1.805008 50.656932 118312.2546 4 1 -4 4 1.800977 50.778367 306472.7520 5 0 -2 2 1.799998 50.807949 31857.6818 1 4 0 4 1.798173 50.863179 17278.1245 1 1 5 4 1.790562 51.094904 8862324.8807 1 4 -1 4 1.782400 51.345864 64781.2317 5 0 0 2 1.780861 51.393461 45425.5528 3 1 -5 4 1.775359 51.564408 419962.5785 1 2 -5 4 1.768430 51.781376 184303.5525 5 1 -1 4 1.767095 51.823426 1489908.7069 3 2 3 4 1.759159 52.074691 13581407.5825 1 4 1 4 1.755951 52.176976 2039725.0724 1 3 -4 4 1.754737 52.215804 131994.9281 5 1 -2 4 1.748252 52.424215 28065.7090 2 2 4 4 1.748148 52.427587 2070.5800 3 3 -3 4 1.741138 52.654849 245063.9933 0 2 5 4 1.738063 52.755181 208038.1310 0 3 4 4 1.737451 52.775196 10663120.5162 2 2 -5 4 1.731064 52.985069 30976.6184 5 1 0 4 1.730703 52.996969 98177.3133 3 0 4 2 1.727149 53.114558 18731.2297 0 4 2 4 1.720674 53.330193 4675.4156 2 3 3 4 1.718903 53.389488 589408.9352 1 4 -2 4 1.712935 53.590344 39694.3188 2 3 -4 4 1.706226 53.818025 873825.2328 2 4 0 4 1.697338 54.122751 118025.3099 2 4 -1 4 1.695578 54.183543 230761.2691 3 3 2 4 1.689968 54.378200 454487.0961 3 1 4 4 1.681280 54.682597 327606.5920 1 0 -6 2 1.681111 54.688567 33169.2811 5 1 -3 4 1.679135 54.758296 100932.4189 4 2 2 4 1.677710 54.808720 131357.6743 4 3 -1 4 1.667045 55.189119 76602.6424 1 4 2 4 1.666848 55.196196 1075.2208 1 3 4 4 1.659802 55.450627 87381.4189 2 0 -6 2 1.659726 55.453396 5393404.8083 4 2 -4 4 1.657642 55.529122 496195.9355 2 4 1 4 1.650842 55.777775 288445.5792 1 2 5 4 1.649511 55.826713 1465511.3973 5 1 1 4 1.648426 55.866646 5647676.0722 4 3 0 4 1.646955 55.920940 7867533.8787 2 4 -2 4 1.645996 55.956373 115907.5282 0 0 6 2 1.644238 56.021480 5907.5726 4 1 3 4 1.643693 56.041679 212337.8673 4 3 -2 4 1.640549 56.158586 1584061.2135 1 1 -6 4 1.638725 56.226656 100522.4995 3 2 -5 4 1.637602 56.268624 8922064.8268 2 1 5 4 1.635994 56.328848 36118.9582 5 2 -1 4 1.631109 56.512676 1731948.6611 2 1 -6 4 1.618898 56.977737 721641.1027 4 1 -5 4 1.618656 56.987034 20659.7634 5 2 -2 4 1.616256 57.079440 18065.1178 5 0 -4 2 1.613383 57.190431 13477.9403 1 4 -3 4 1.606622 57.453443 14984.5665 3 3 -4 4 1.606531 57.457030 72334.4050 0 1 6 4 1.604515 57.535936 157785.6017 0 4 3 4 1.603072 57.592578 357470.4128 5 2 0 4 1.602359 57.620633 371221.2071 3 0 -6 2 1.586265 58.261057 35631.7227 4 3 1 4 1.585006 58.311787 1639.2403 5 1 -4 4 1.575805 58.685384 57774.2133 4 3 -3 4 1.573642 58.773929 4891.7839 5 0 2 2 1.572946 58.802507 168194.3668 3 4 -1 4 1.569192 58.957017 3047.1730 2 4 2 4 1.566881 59.052589 7649847.6103 3 4 0 4 1.561415 59.279908 227914.0499 5 2 -3 4 1.561173 59.290040 7346115.6492 2 4 -3 4 1.559991 59.339445 783711.7392 1 0 6 2 1.559530 59.358739 185354.6786 1 3 -5 4 1.557063 59.462233 89544.1805 3 3 3 4 1.550724 59.729960 194399.2058 3 1 -6 4 1.550508 59.739101 80717.7229 1 4 3 4 1.550300 59.747937 1093.2935 2 3 4 4 1.543165 60.052516 155524.6226 3 4 -2 4 1.538266 60.263563 71488.1216 5 1 2 4 1.538063 60.272333 13703.9264 5 2 1 4 1.536401 60.344335 239781.7544 4 2 3 4 1.532566 60.511088 97121.2499 1 2 -6 4 1.528536 60.687389 34583.1072 2 2 5 4 1.526320 60.784821 202905.0892 1 1 6 4 1.525514 60.820348 47498.9399 3 4 1 4 1.516590 61.216499 262620.1605 2 2 -6 4 1.512408 61.404017 333687.5482 4 2 -5 4 1.512211 61.412895 21510.8630 6 0 -2 2 1.511294 61.454188 2774945.8922 4 0 4 2 1.503084 61.826582 3398191.3175 0 2 6 4 1.500662 61.937400 13424.0728 4 3 2 4 1.494066 62.241206 603656.9650 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase3b.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase3b.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase3b.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\phase3b.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 102 diffractions h k l m dhkl 2Theta Intensity 1 1 -1 4 4.498009 19.720904 736800.1162 1 1 0 4 4.494765 19.735280 342934.0004 0 2 0 2 4.083050 21.748381 806534.3234 1 0 -2 2 3.622313 24.555230 3140005.9250 0 2 1 4 3.515593 25.312810 316394.9972 0 0 2 2 3.456358 25.754009 8372134.0258 1 1 -2 4 3.311174 26.903979 7214250.5740 1 1 1 4 3.307294 26.936134 5667120.1715 1 2 -1 4 3.254482 27.381677 14573077.1173 1 2 0 4 3.253253 27.392226 24961737.4634 0 1 2 4 3.182987 28.009121 9232101.1082 2 1 -1 4 2.753096 32.494970 1654316.3556 1 2 -2 4 2.709677 33.030437 6575681.8540 1 2 1 4 2.707550 33.057135 6515390.6634 2 0 -2 2 2.694621 33.220331 7462668.1225 2 0 0 2 2.691832 33.255745 8914408.1029 0 2 2 4 2.638068 33.953835 2201547.7594 2 1 -2 4 2.558907 35.037650 4388507.2852 2 1 0 4 2.556519 35.071445 850155.5908 0 3 1 4 2.532747 35.411450 2733293.7252 1 0 2 2 2.498396 35.914799 2289896.0167 1 3 -1 4 2.429697 36.966472 1120897.7831 1 3 0 4 2.429185 36.974541 719629.3525 1 1 -3 4 2.391520 37.578491 1605459.5344 1 1 2 4 2.389083 37.618259 3673488.1303 2 2 -1 4 2.377439 37.809476 90083.5650 2 2 -2 4 2.249005 40.058301 1768507.4901 2 2 0 4 2.247383 40.088453 5175.8261 0 1 3 4 2.217644 40.649602 266806.8946 1 3 -2 4 2.176098 41.461037 428800.3961 1 3 1 4 2.174995 41.483019 1034123.2703 2 1 -3 4 2.154873 41.888529 1263907.1775 2 1 1 4 2.152022 41.946640 300770.8546 0 3 2 4 2.138483 42.224876 42884.6210 1 2 -3 4 2.132822 42.342331 214412.4429 1 2 2 4 2.131093 42.378341 2571296.6694 0 4 0 2 2.041525 44.333842 386823.3662 0 2 3 4 2.006736 45.144383 2023155.2341 2 3 -1 4 1.992440 45.486391 121814.1536 2 2 -3 4 1.959868 46.285904 1311578.8437 0 4 1 4 1.957925 46.334493 7792297.4356 2 2 1 4 1.957722 46.339590 8519.9716 3 0 -2 2 1.930819 47.023808 131716.3559 2 3 -2 4 1.915003 47.435870 403015.9432 2 3 0 4 1.914001 47.462218 202986.2489 1 4 -1 4 1.909134 47.590674 7432.6091 1 4 0 4 1.908886 47.597246 874061.8511 3 1 -2 4 1.879010 48.402054 2013495.5568 3 1 -1 4 1.878300 48.421518 667338.2377 1 0 -4 2 1.872062 48.593261 4339047.6736 1 3 -3 4 1.841739 49.446433 1193949.4809 1 3 2 4 1.840625 49.478359 1217460.9793 1 1 -4 4 1.824727 49.938829 206466.2205 1 1 3 4 1.823211 49.983198 2358295.0186 2 0 -4 2 1.811157 50.338966 34526.2286 2 0 2 2 1.808618 50.414567 316163.1036 3 0 0 2 1.794555 50.837634 45253.8134 1 4 -2 4 1.778509 51.329467 528807.1094 1 4 1 4 1.777907 51.348111 38746.9932 2 1 -4 4 1.768189 51.651039 905710.1658 2 1 2 4 1.765827 51.725253 2688528.1639 0 3 3 4 1.758712 51.950089 3036481.7086 0 4 2 4 1.757796 51.979169 336325.9800 3 1 -3 4 1.754464 52.085316 72153.8557 3 1 0 4 1.752732 52.140654 72672.6463 3 2 -2 4 1.745492 52.373291 3187806.9104 3 2 -1 4 1.744923 52.391670 2758139.2651 0 0 4 2 1.728179 52.938540 13225.1477 2 3 -3 4 1.726906 52.980609 1456100.9974 2 3 1 4 1.725437 53.029215 3067665.3647 1 2 -4 4 1.701721 53.827370 43212.2909 1 2 3 4 1.700491 53.869439 26788.9450 0 1 4 4 1.690732 54.205744 315371.2295 2 4 -1 4 1.673956 54.794293 5376941.3738 2 2 -4 4 1.655587 55.454227 3274770.8171 2 2 2 4 1.653647 55.524895 1001212.3954 3 2 -3 4 1.644304 55.867928 296693.6746 3 2 0 4 1.642878 55.920674 2650323.7368 2 4 -2 4 1.627241 56.505973 338051.3481 2 4 0 4 1.626627 56.529246 74833.8110 3 0 -4 2 1.594411 57.777785 2078182.5120 0 2 4 4 1.591493 57.893724 2488327.2800 0 5 1 4 1.589460 57.974807 436041.6685 1 4 -3 4 1.581570 58.291779 2687705.9397 1 4 2 4 1.580865 58.320295 286828.1248 3 3 -2 4 1.574855 58.564428 4648.9502 3 3 -1 4 1.574437 58.581489 749278.6239 3 1 -4 4 1.564862 58.975181 676770.5565 1 5 -1 4 1.563022 59.051485 207885.8434 1 5 0 4 1.562886 59.057143 259881.5081 3 1 1 4 1.562815 59.060084 1847149.7352 1 3 -4 4 1.542482 59.917588 251048.2622 1 3 3 4 1.541566 59.956836 125771.4913 0 4 3 4 1.528055 60.542177 150981.4851 2 3 -4 4 1.507876 61.439304 13347.4229 2 4 -3 4 1.507054 61.476425 456255.1629 2 3 2 4 1.506410 61.505583 103111.4231 2 4 1 4 1.506078 61.520600 1771168.7277 3 3 -3 4 1.499336 61.827517 1573218.0052 3 3 0 4 1.498255 61.877049 353001.0367 1 5 -2 4 1.488879 62.310082 411706.7470 1 5 1 4 1.488526 62.326521 787334.1987 Calculate specrum for wl=1.54056 1 1 -1 4 4.498009 19.770424 366495.8377 1 1 0 4 4.494765 19.784837 170580.6533 0 2 0 2 4.083050 21.803111 401164.5539 1 0 -2 2 3.622313 24.617233 1561709.6474 0 2 1 4 3.515593 25.376788 157358.7424 0 0 2 2 3.456358 25.819141 4163824.0093 1 1 -2 4 3.311174 26.972127 3587846.7327 1 1 1 4 3.307294 27.004366 2818413.4136 1 2 -1 4 3.254482 27.451082 7247499.2038 1 2 0 4 3.253253 27.461659 12413995.8733 0 1 2 4 3.182987 28.080181 4591238.0522 2 1 -1 4 2.753096 32.578002 822602.5409 1 2 -2 4 2.709677 33.114916 3269678.7436 1 2 1 4 2.707550 33.141686 3239696.9892 2 0 -2 2 2.694621 33.305324 3710700.1078 2 0 0 2 2.691832 33.340834 4432551.2160 0 2 2 4 2.638068 34.040819 1094661.6138 2 1 -2 4 2.558907 35.127588 2181995.0709 2 1 0 4 2.556519 35.161476 422702.5735 0 3 1 4 2.532747 35.502412 1358995.7513 1 0 2 2 2.498396 36.007142 1138519.8487 1 3 -1 4 2.429697 37.061714 557283.6264 1 3 0 4 2.429185 37.069806 357782.4471 1 1 -3 4 2.391520 37.675428 798180.5476 1 1 2 4 2.389083 37.715307 1826332.5707 2 2 -1 4 2.377439 37.907055 44786.1915 2 2 -2 4 2.249005 40.162173 879173.0130 2 2 0 4 2.247383 40.192409 2573.0410 0 1 3 4 2.217644 40.755143 132634.4628 1 3 -2 4 2.176098 41.568879 213158.8987 1 3 1 4 2.174995 41.590924 514067.6836 2 1 -3 4 2.154873 41.997589 628286.4586 2 1 1 4 2.152022 42.055865 149512.4946 0 3 2 4 2.138483 42.334896 21317.6625 1 2 -3 4 2.132822 42.452687 106582.6273 1 2 2 4 2.131093 42.488800 1278168.5967 0 4 0 2 2.041525 44.449934 192275.1257 0 2 3 4 2.006736 45.262833 1005609.5829 2 3 -1 4 1.992440 45.605840 60547.1524 2 2 -3 4 1.959868 46.407699 651899.5834 0 4 1 4 1.957925 46.456431 3873033.4210 2 2 1 4 1.957722 46.461543 4234.7113 3 0 -2 2 1.930819 47.147780 65466.2357 2 3 -2 4 1.915003 47.561063 200306.5718 2 3 0 4 1.914001 47.587490 100887.9489 1 4 -1 4 1.909134 47.716326 3694.1330 1 4 0 4 1.908886 47.722918 434423.5164 3 1 -2 4 1.879010 48.530125 1000721.0918 3 1 -1 4 1.878300 48.549648 331671.5197 1 0 -4 2 1.872062 48.721905 2156526.3832 1 3 -3 4 1.841739 49.577641 593386.4059 1 3 2 4 1.840625 49.609663 605071.0533 1 1 -4 4 1.824727 50.071525 102611.4614 1 1 3 4 1.823211 50.116028 1172045.7861 2 0 -4 2 1.811157 50.472875 17159.0117 2 0 2 2 1.808618 50.548706 157128.0149 3 0 0 2 1.794555 50.973061 22490.2273 1 4 -2 4 1.778509 51.466398 262803.8752 1 4 1 4 1.777907 51.485099 19256.2773 2 1 -4 4 1.768189 51.788956 450112.5373 2 1 2 4 1.765827 51.863398 1336121.2441 0 3 3 4 1.758712 52.088925 1509038.0781 0 4 2 4 1.757796 52.118095 167143.5889 3 1 -3 4 1.754464 52.224569 35858.1637 3 1 0 4 1.752732 52.280077 36115.9515 3 2 -2 4 1.745492 52.513433 1584230.5487 3 2 -1 4 1.744923 52.531869 1370700.0671 0 0 4 2 1.728179 53.080433 6572.3849 2 3 -3 4 1.726906 53.122632 723625.1997 2 3 1 4 1.725437 53.171390 1524508.4925 1 2 -4 4 1.701721 53.972034 21474.5624 1 2 3 4 1.700491 54.014234 13312.8920 0 1 4 4 1.690732 54.351594 156724.5675 2 4 -1 4 1.673956 54.941996 2672068.0982 2 2 -4 4 1.655587 55.604020 1627385.9151 2 2 2 4 1.653647 55.674912 497548.7259 3 2 -3 4 1.644304 56.019037 147440.4410 3 2 0 4 1.642878 56.071951 1317064.7030 2 4 -2 4 1.627241 56.659123 167992.3401 2 4 0 4 1.626627 56.682470 37188.1545 3 0 -4 2 1.594411 57.935038 1032736.0638 0 2 4 4 1.591493 58.051354 1236554.2812 0 5 1 4 1.589460 58.132701 216687.4257 1 4 -3 4 1.581570 58.450705 1335634.7367 1 4 2 4 1.580865 58.479314 142537.0342 3 3 -2 4 1.574855 58.724246 2310.2618 3 3 -1 4 1.574437 58.741362 372348.5513 3 1 -4 4 1.564862 59.136345 336316.7742 1 5 -1 4 1.563022 59.212900 103307.5748 1 5 0 4 1.562886 59.218576 129146.5005 3 1 1 4 1.562815 59.221527 917929.5971 1 3 -4 4 1.542482 60.081862 124757.6718 1 3 3 4 1.541566 60.121241 62501.7840 0 4 3 4 1.528055 60.708530 75030.2968 2 3 -4 4 1.507876 61.608664 6633.0920 2 4 -3 4 1.507054 61.645910 226739.2261 2 3 2 4 1.506410 61.675166 51241.9754 2 4 1 4 1.506078 61.690234 880195.4701 3 3 -3 4 1.499336 61.998187 781826.6714 3 3 0 4 1.498255 62.047887 175427.6148 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase4.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase4.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase4.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\phase4.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 14 diffractions h k l m dhkl 2Theta Intensity 0 0 3 2 3.954000 22.467286 1867508.0214 1 0 1 12 3.736528 23.793490 558589.4061 1 0 2 12 3.280087 27.163823 38107058.8901 1 0 4 12 2.368702 37.954261 14225031.8783 2 -1 0 6 2.273000 39.617613 14994485.0812 1 0 5 12 2.031983 44.553157 2546505.9289 0 0 6 2 1.977000 45.861793 2244418.4647 2 -1 3 12 1.970596 46.019371 1768333.3923 2 0 1 12 1.941918 46.739003 96614.5082 2 0 2 12 1.868264 48.698444 8072370.7758 2 0 4 12 1.640043 56.025821 4725732.7514 1 0 7 12 1.556509 59.323233 2002704.4718 2 0 5 12 1.514899 61.123902 1018324.3733 2 -1 6 12 1.491700 62.179133 5559318.3666 Calculate specrum for wl=1.54056 0 0 3 2 3.954000 22.523872 928869.7250 1 0 1 12 3.736528 23.853511 277824.7412 1 0 2 12 3.280087 27.232654 18951560.3964 1 0 4 12 2.368702 38.052243 7072123.0071 2 -1 0 6 2.273000 39.720245 7454269.1987 1 0 5 12 2.031983 44.669886 1265762.7433 0 0 6 2 1.977000 45.982342 1115565.8864 2 -1 3 12 1.970596 46.140382 878928.6845 2 0 1 12 1.941918 46.862134 48020.1276 2 0 2 12 1.868264 48.827403 4011994.7208 2 0 4 12 1.640043 56.177433 2348426.9609 1 0 7 12 1.556509 59.485543 995233.1638 2 0 5 12 1.514899 61.292202 506060.6426 2 -1 6 12 1.491700 62.350995 2762778.7488 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase5.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase5.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase5.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\phase5.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 94 diffractions h k l m dhkl 2Theta Intensity 2 1 0 4 4.994685 17.743114 1883530.6548 2 2 0 4 3.965506 22.401254 13007794.1328 1 0 1 4 3.748701 23.715101 6924087.5590 1 3 0 4 3.567267 24.940189 22919302.4451 1 1 1 8 3.557930 25.006697 12703845.0374 3 1 0 4 3.526792 25.231104 20401559.6051 0 2 1 4 3.254025 27.385605 5682515.1835 1 2 1 8 3.123431 28.554403 10751046.4524 2 3 0 4 3.119367 28.592399 2530426.0469 2 1 1 8 3.113118 28.651018 24526182.2626 3 2 0 4 3.102301 28.753063 3284471.7518 0 4 0 2 2.824250 31.654505 284620.2213 2 2 1 8 2.809498 31.825112 19868486.1578 4 0 0 2 2.784250 32.121473 169854.7874 1 4 0 4 2.737596 32.684092 6094.6780 3 0 1 4 2.715032 32.963435 8399113.5359 4 1 0 4 2.703356 33.109888 1608157.0057 1 3 1 8 2.656710 33.708436 184024.8921 3 3 0 4 2.643671 33.879703 307025.5125 3 1 1 8 2.639863 33.930041 6427727.3365 2 4 0 4 2.518807 35.613974 10274135.0700 4 2 0 4 2.497343 35.930467 3174358.1668 2 3 1 8 2.455378 36.566068 3800447.5297 3 2 1 8 2.447029 36.695268 99051.8629 0 4 1 4 2.303463 39.072226 6539803.1673 1 4 1 8 2.255720 39.933970 9892698.3787 3 4 0 4 2.247722 40.082144 1316644.7831 4 3 0 4 2.238763 40.249465 721325.0608 4 1 1 8 2.236449 40.292905 3283359.4523 1 5 0 4 2.214292 40.713862 8758.5182 3 3 1 8 2.202301 40.945457 555604.0190 5 1 0 4 2.185328 41.277915 868231.2606 2 4 1 8 2.128539 42.431653 2122872.0706 4 2 1 8 2.115538 42.705146 4080168.4549 2 5 0 4 2.093626 43.174388 2460491.4847 5 2 0 4 2.072112 43.645520 2482693.9888 0 0 2 2 1.990500 45.533202 9059806.8453 4 4 0 4 1.982753 45.721171 1743419.2224 3 4 1 8 1.957290 46.350410 547596.8056 4 3 1 8 1.951366 46.499377 15439140.8962 5 0 1 4 1.943828 46.690369 7725816.0372 1 5 1 8 1.935097 46.913595 3041214.6665 1 1 2 8 1.930624 47.028832 35643.6824 3 5 0 4 1.930041 47.043892 2926759.2869 5 3 0 4 1.917130 47.380028 4541981.1951 5 1 1 8 1.915676 47.418175 786859.0449 0 6 0 2 1.882833 48.297481 3621480.2749 0 2 2 4 1.877344 48.447744 753683.1881 2 0 2 4 1.874351 48.530099 254384.1980 1 6 0 4 1.856489 49.027566 471927.5344 6 0 0 2 1.856167 49.036654 1879527.7969 2 5 1 8 1.853002 49.125942 3284427.3787 1 2 2 8 1.851227 49.176160 875252.8013 2 1 2 8 1.849073 49.237254 295851.9202 5 2 1 8 1.838036 49.552750 225523.0819 6 1 0 4 1.831608 49.738449 1755528.5304 2 6 0 4 1.783634 51.171319 401510.4397 2 2 2 8 1.778965 51.315352 3119326.8516 4 4 1 8 1.774807 51.444330 187599.8716 6 2 0 4 1.763396 51.801844 1227723.8772 4 5 0 4 1.754416 52.086829 95671.7508 5 4 0 4 1.748932 52.262497 1397962.8050 1 3 2 8 1.738210 52.609487 6527383.9661 3 5 1 8 1.736702 52.658684 4265763.4493 3 1 2 8 1.733466 52.764566 6023402.7096 5 3 1 8 1.727277 52.968323 937310.7156 0 6 1 4 1.702068 53.815514 3005589.4674 1 6 1 8 1.682532 54.491776 939467.0605 3 6 0 4 1.679205 54.608713 506554.4045 2 3 2 8 1.677979 54.651919 737011.5622 3 2 2 8 1.675307 54.746374 1113624.7737 6 3 0 4 1.664895 55.117742 1504.9742 6 1 1 8 1.663943 55.151965 1074424.3038 2 6 1 8 1.627728 56.487574 34156.1039 0 4 2 4 1.627012 56.514639 114980.6573 4 0 2 4 1.619255 56.809907 79053.3162 6 2 1 8 1.612303 57.077300 17186.2074 4 5 1 8 1.605430 57.344231 417660.4719 4 1 2 8 1.602873 57.444230 778398.8822 5 4 1 8 1.601225 57.508889 13707.9493 1 7 0 4 1.597175 57.668385 53117.9802 3 3 2 8 1.590160 57.946855 128693.9345 5 5 0 4 1.586202 58.105246 200511.4535 7 1 0 4 1.575453 58.540043 1118.8386 2 4 2 8 1.561716 59.105787 4783702.7221 4 6 0 4 1.559683 59.190459 224127.7765 4 2 2 8 1.556559 59.321145 1482619.6599 6 4 0 4 1.551150 59.548810 972559.5280 2 7 0 4 1.550070 59.594492 134455.9450 3 6 1 8 1.547198 59.716354 1143926.1930 6 3 1 8 1.535983 60.197235 1001058.7753 7 2 0 4 1.531411 60.395655 2186386.9585 3 4 2 8 1.490176 62.249779 737885.0238 4 3 2 8 1.487557 62.371659 407216.4438 Calculate specrum for wl=1.54056 1 2 0 4 5.037614 17.634789 3076229.0998 2 1 0 4 4.994685 17.787583 936935.2677 2 2 0 4 3.965506 22.457669 6469886.6502 1 0 1 4 3.748701 23.774919 3443829.3821 1 3 0 4 3.567267 25.003195 11399003.7877 1 1 1 8 3.557930 25.069877 6318295.5603 3 1 0 4 3.526792 25.294869 10146717.5025 0 2 1 4 3.254025 27.455020 2826034.5723 1 2 1 8 3.123431 28.626905 5346545.3011 2 3 0 4 3.119367 28.665002 1258391.2466 2 1 1 8 3.113118 28.723775 12196950.4552 3 2 0 4 3.102301 28.826091 1633373.7232 0 4 0 2 2.824250 31.735275 141529.9703 2 2 1 8 2.809498 31.906340 9879732.4447 4 0 0 2 2.784250 32.203499 84460.6191 1 4 0 4 2.737596 32.767634 3030.5378 3 0 1 4 2.715032 33.047732 4176366.9052 4 1 0 4 2.703356 33.194582 799634.7639 1 3 1 8 2.656710 33.794752 91502.2320 3 3 0 4 2.643671 33.966485 152660.7009 3 1 1 8 2.639863 34.016960 3196020.4355 2 4 0 4 2.518807 35.705492 5108275.0298 4 2 0 4 2.497343 36.022853 1578267.2883 2 3 1 8 2.455378 36.660205 1889515.9747 3 2 1 8 2.447029 36.789761 49246.6489 0 4 1 4 2.303463 39.173327 3251215.3077 1 4 1 8 2.255720 40.037492 4917947.9021 3 4 0 4 2.247722 40.186083 654539.3184 4 3 0 4 2.238763 40.353876 358588.0720 4 1 1 8 2.236449 40.397438 1632234.8731 1 5 0 4 2.214292 40.819585 4354.0067 3 3 1 8 2.202301 41.051836 276198.0917 5 1 0 4 2.185328 41.385237 431604.7257 2 4 1 8 2.128539 42.542264 1055259.0083 4 2 1 8 2.115538 42.816541 2028194.9755 2 5 0 4 2.093626 43.287131 1223058.6473 5 2 0 4 2.072112 43.759621 1234077.5618 0 0 2 2 1.990500 45.652788 4503128.4443 4 4 0 4 1.982753 45.841308 866552.5999 3 4 1 8 1.957290 46.472395 272173.8774 4 3 1 8 1.951366 46.621801 7673736.8598 5 0 1 4 1.943828 46.813355 3839952.8589 1 5 1 8 1.935097 47.037241 1511562.1574 1 1 2 8 1.930624 47.152818 17715.7756 3 5 0 4 1.930041 47.167924 1454669.8485 5 3 0 4 1.917130 47.505055 2257454.1221 5 1 1 8 1.915676 47.543316 391084.0572 0 6 0 2 1.882833 48.425240 1799905.1484 0 2 2 4 1.877344 48.575952 374585.2910 2 0 2 4 1.874351 48.658554 126430.2946 1 6 0 4 1.856489 49.157513 234547.6949 6 0 0 2 1.856167 49.166628 934123.9619 2 5 1 8 1.853002 49.256185 1632354.6297 1 2 2 8 1.851227 49.306554 434998.5937 2 1 2 8 1.849073 49.367832 147037.5035 5 2 1 8 1.838036 49.684278 112083.4762 6 1 0 4 1.831608 49.870538 872482.4050 2 6 0 4 1.783634 51.307765 199541.2289 2 2 2 8 1.778965 51.452239 1550227.6556 4 4 1 8 1.774807 51.581612 93232.2300 6 2 0 4 1.763396 51.940224 610142.6437 4 5 0 4 1.754416 52.226086 47545.8057 5 4 0 4 1.748932 52.402296 694740.7928 1 3 2 8 1.738210 52.750359 3243873.1118 3 5 1 8 1.736702 52.799709 2119928.0644 3 1 2 8 1.733466 52.905919 2993405.3352 5 3 1 8 1.727277 53.110308 465806.8232 0 6 1 4 1.702068 53.960141 1493642.8327 1 6 1 8 1.682532 54.638525 466869.1266 3 6 0 4 1.679205 54.755831 251732.4180 2 3 2 8 1.677979 54.799173 366258.0300 3 2 2 8 1.675307 54.893926 553415.4949 6 3 0 4 1.664895 55.266468 747.8938 6 1 1 8 1.663943 55.300799 533932.7654 2 6 1 8 1.627728 56.640665 16973.6471 0 4 2 4 1.627012 56.667816 57138.8609 4 0 2 4 1.619255 56.964033 39284.9668 6 2 1 8 1.612303 57.232287 8540.5535 4 5 1 8 1.605430 57.500080 207553.0548 4 1 2 8 1.602873 57.600402 386819.0984 5 4 1 8 1.601225 57.665270 6812.0554 1 7 0 4 1.597175 57.825284 26396.5522 3 3 2 8 1.590160 58.104658 63953.4214 5 5 0 4 1.586202 58.263564 99642.5834 7 1 0 4 1.575453 58.699781 555.9986 2 4 2 8 1.561716 59.267380 2377231.9942 4 6 0 4 1.559683 59.352331 111378.9924 4 2 2 8 1.556559 59.483448 736779.8170 6 4 0 4 1.551150 59.711864 483308.9861 2 7 0 4 1.550070 59.757697 66817.2875 3 6 1 8 1.547198 59.879962 568469.6310 6 3 1 8 1.535983 60.362438 497474.5102 7 2 0 4 1.531411 60.561519 1086523.7936 Calculate specrum for wl=1.54439 Read [D:/git/tkProg.data/XRD/data\phase6.cif] try [bruker2xrd] for [D:/git/tkProg.data/XRD/data\phase6.cif]: file_type=None try [cif2xrd] for [D:/git/tkProg.data/XRD/data\phase6.cif]: file_type={'file_type': 'CIF'} type matched. File [D:/git/tkProg.data/XRD/data\phase6.cif] is red by [cif2xrd] module Beam source: X-ray Wavelength: 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: 20 - 60 at 0.004 degree (10001 points) 2Theta range for a peak: 2.4 degree for 601 points FWHM of Gaussian functin: 0.2 degree Diffractions for wl=1.54056: 10 diffractions h k l m dhkl 2Theta Intensity 0 0 3 2 3.236667 27.535356 3475768.4655 1 0 1 12 3.175421 28.077226 8972195.1925 1 0 2 12 2.762972 32.375612 5427368.7987 1 0 4 12 1.967728 46.090320 2761255.3680 2 -1 0 6 1.940000 46.787971 2708058.6976 1 0 5 12 1.681388 54.531922 1379063.2945 2 -1 3 12 1.663990 55.150284 3116143.1916 2 0 1 12 1.655491 55.457725 1417561.2595 0 0 6 2 1.618333 56.845203 414701.0583 2 0 2 12 1.587710 58.044796 1112834.5808 Calculate specrum for wl=1.54056 0 0 3 2 3.236667 27.605166 1728565.6887 1 0 1 12 3.175421 28.148466 4461975.0176 1 0 2 12 2.762972 32.458322 2698748.4933 1 0 4 12 1.967728 46.211539 1372445.8268 2 -1 0 6 1.940000 46.911246 1345979.5617 1 0 5 12 1.681388 54.678798 685326.6301 2 -1 3 12 1.663990 55.299113 1548560.4437 2 0 1 12 1.655491 55.607529 704452.0952 0 0 6 2 1.618333 56.999442 206082.6316 2 0 2 12 1.587710 58.202918 553014.3074 Calculate specrum for wl=1.54439 ######################################### Plot one XRD curve in a different box ######################################### plot yscale: linear # of cif data:10