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luv-original

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 20.6
帖子: 15
在线: 11.2小时
虫号: 7172229
注册: 2017-09-12
性别: MM
专业: 力学中的基本问题和方法

[求助] 请问各位大牛，XRD精修中pcr文件怎么解释：

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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