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luv-original新虫 (初入文坛)
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[求助]
请问各位大牛，XRD精修中pcr文件怎么解释：
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请问各位大牛，这个pcr文件怎么解释： COMM NdFeB ! Current global Chi2 (Bragg contrib.) = 2.177 ! Files => DAT-file: NdFeB.xrdml, PCR-file: NdFeB !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 2 0 2 0 1 1 0 0 1 0 0 0 0 0 0 0 1 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 1 1 0 4 0 0 1 13 0 0 0 0 1 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.789010 1.792900 0.50000 40.000 12.0000 0.9100 0.1000 139.98 0.2000 0.1000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 30 0.10 1.00 1.00 1.00 1.00 20.0286 0.026261 139.9869 0.000 0.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 20.01 100.98 180.00 ! ! 46 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 0.03391 31.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 ! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) 4399.186 -1686.198 1586.513 -546.702 496.926 -275.823 41.00 51.00 60.50 160.40 170.20 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 10.01 !------------------------------------------------------------------------------- NdFeB ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 9 0 0 3.0 1.0 1.0 0 0 0 0 0 3566.405 0 5 0 ! P 42/M N M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes La LA 0.27113 0.27113 0.00000 0.65554 0.25000 0 0 0 0 220.50 220.50 0.00 360.50 0.00 La LA 0.14322 0.85678 0.00000 0.06475 0.25000 0 0 0 0 230.50 -230.50 0.00 370.50 0.00 Fe FE 0.22731 0.56584 0.12985 3.51750 1.00000 0 0 0 0 240.50 250.50 260.50 380.50 0.00 Fe FE 0.03650 0.36188 0.18025 1.87468 1.00000 0 0 0 0 270.50 280.50 290.50 390.50 0.00 Fe FE 0.09709 0.09709 0.21153 1.88995 0.50000 0 0 0 0 300.50 300.50 310.50 400.50 0.00 Fe FE 0.31785 0.31785 0.24388 2.49681 0.50000 0 0 0 0 320.50 320.50 330.50 410.50 0.00 Fe FE 0.00000 0.00000 0.61737 -0.16503 0.25000 0 0 0 0 0.00 0.00 340.50 420.50 0.00 Fe FE 0.00000 0.50000 0.00000 2.24038 0.25000 0 0 0 0 0.00 0.00 0.00 430.50 0.00 B B 0.41131 0.58869 0.00000 15.18628 1.12905 0 0 0 0 350.50 -350.50 0.00 440.50 450.50 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.12825E-03 0.78764 0.00000 0.00000 0.00000 0.00000 0 11.00000 91.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.546521 -0.329286 0.097435 -0.002099 0.000000 0.000000 0.000000 0 0.000 0.000 81.000 71.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 8.824095 8.824095 12.306180 90.000000 90.000000 90.000000 130.50000 130.50000 140.50000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.28960 0.00000 0.08199 -0.10127 0.49024 0.34800 180.50 0.00 200.50 0.00 0.00 0.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 1.76 !------------------------------------------------------------------------------- Fe ! !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 1 0 0 1.0 1.0 0.0 0 0 0 0 0 3566.405 0 5 0 ! I M -3 M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Fe FE 0.00000 0.00000 0.00000 3.18412 0.02083 0 0 0 0 0.00 0.00 0.00 460.50 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 0.21221E-01 2.50901 0.00000 0.00000 0.00000 0.00000 0 20.50000 121.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 1.152408 -1.089137 0.377574 -0.038195 0.000000 0.000000 0.000000 0 0.000 0.000 111.000 101.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 2.872701 2.872701 2.872701 90.000000 90.000000 90.000000 150.50000 150.50000 150.50000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.56869 0.23135 -1.91216 0.02294 4.19371 0.06472 190.50 0.00 210.50 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 22.029 100.980 1 |
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