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[求助]
fullprof软件如何根据精修后的PCR文件确定两相各自的含量
fullprof软件如何根据精修后的PCR文件确定两相各自的含量
COMM Ho2Cu2O5 D1B-1.5K (Phys.Rev.B Rapid Comm. 44,4716(1991))
! Current global Chi2 (Bragg contrib.) = 18.31
! Files => DAT-file: hocu, PCR-file: hocu
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
1 5 2 21 2 0 0 0 1 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 0 1 0 4 0 0 3 3 -1 1 0 0 0 0
!
! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1
2.524000 2.524000 1.0000 9.000 5.0000 0.0000 0.1500 30.00 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
8 0.20 1.00 1.00 1.00 1.00 8.0000 0.200000 87.8000 0.000 0.000
!
!2Theta/TOF/E(Kev) Background for Pattern# 1
8.330 4635.000 0.000
10.490 4329.000 0.000
12.990 4023.000 0.000
15.310 3892.000 0.000
17.480 3804.000 0.000
20.970 3761.000 0.000
24.040 4026.000 0.000
26.100 4508.000 0.000
29.010 4069.000 0.000
30.530 3848.000 0.000
32.520 3936.000 0.000
37.340 3848.000 0.000
38.760 3761.000 0.000
40.340 3761.000 0.000
49.650 3979.000 0.000
59.700 3717.000 0.000
62.860 3717.000 0.000
70.510 3892.000 0.000
74.500 4067.000 0.000
87.720 3804.000 0.000
87.800 3804.000 0.000
!
! Excluded regions (LowT HighT) for Pattern# 1
0.01 8.00
87.80 180.00
!
!
14 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
0.01975 21.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 6.41
!-------------------------------------------------------------------------------
Ho2Cu2O5 magph2 BKG pink
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
9 0 0 0.0 0.0 1.0 0 0 0 0 0 2147.800 0 5 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains
0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1 0 0 0
!
! Max_dst(dist) (angles) Bond-Valence Calc.
3.5000 0.0000
P n a 21 <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Ho1 HO 0.20673 0.23401 0.00000 0.00000 1.00000 0 0 0 0 #color blue
0.00 0.00 0.00 0.00 0.00
Ho2 HO 0.04093 0.23433 0.32767 0.00000 1.00000 0 0 0 0 #color blue
0.00 0.00 0.00 0.00 0.00
Cu1 CU 0.99015 0.64974 0.11781 0.00000 1.00000 0 0 0 0 #conn CU O 0.0 2.4 color red
0.00 0.00 0.00 0.00 0.00
Cu2 CU 0.26038 0.67593 0.22151 0.00000 1.00000 0 0 0 0 #color red
0.00 0.00 0.00 0.00 0.00
O1 O 0.17554 0.72142 0.35528 0.00000 1.00000 0 0 0 0 #color yellow
0.00 0.00 0.00 0.00 0.00
O2 O 0.32558 0.73801 0.06154 0.00000 1.00000 0 0 0 0 #color yellow
0.00 0.00 0.00 0.00 0.00
O3 O 0.12379 0.31477 0.17225 0.00000 1.00000 0 0 0 0 #color yellow
0.00 0.00 0.00 0.00 0.00
O4 O 0.43043 0.76706 0.25901 0.00000 1.00000 0 0 0 0 #color yellow
0.00 0.00 0.00 0.00 0.00
O5 O 0.42370 0.23819 0.47305 0.00000 1.00000 0 0 0 0 #color yellow
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
9.6286 0.10305 0.13400 0.00000 0.00000 0.00000 0
11.00000 121.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
1.161020 -0.658240 0.291757 0.000000 0.000000 0.000000 0.000000 0
0.000 0.000 101.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
10.788013 3.488827 12.414787 90.000000 90.000000 90.000000
31.00000 41.00000 51.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00835 0.00000 0.00000 0.00000
0.00 0.00 111.00 0.00 0.00 0.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 3.68
!-------------------------------------------------------------------------------
HO2CU2O5(magnetic reflections)
!
!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
4 0 0 0.0 1.0 1.0 1 -1 -1 0 0 0.000 1 5 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains
0 -1 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1 0 0 0
!
P -1 <--Space group symbol for hkl generation
!Nsym Cen Laue MagMat
4 1 3 2
!
SYMM x,y,z
MSYM u,v,w,0.0
MSYM u,v,w,0.0
SYMM -x+1,-y+1,z+1/2
MSYM -u,-v,w,0.0
MSYM -u,v,w,0.0
SYMM -x+1/2,y+1/2,z+1/2
MSYM u,-v,-w,0.0
MSYM u,v,w,0.0
SYMM x+1/2,-y+1/2,z
MSYM -u,v,-w,0.0
MSYM -u,v,w,0.0
!
!Atom Typ Mag Vek X Y Z Biso Occ Rx Ry Rz
! Ix Iy Iz beta11 beta22 beta33 MagPh
Ho1 JHO3 1 0 0.20673 0.23401 0.00000 0.00000 1.00000 -4.163 0.997 7.574 #scale 0.4 color magenta
0.00 0.00 0.00 0.00 0.00 61.00 71.00 81.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Ho2 JHO3 1 0 0.04093 0.23433 0.32767 0.00000 1.00000 -4.163 -0.997 7.574 #scale 0.4 color magenta
0.00 0.00 0.00 0.00 0.00 61.00 -71.00 81.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Cu1 MCU2 2 0 0.99015 0.64974 0.11781 0.00000 1.00000 -0.760 0.000 0.000 #color red
0.00 0.00 0.00 0.00 0.00 91.00 0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
Cu2 MCU2 2 0 0.26038 0.67593 0.22151 0.00000 1.00000 -0.760 0.000 0.000 #color red
0.00 0.00 0.00 0.00 0.00 91.00 0.00 0.00
0.000 0.000 0.000 0.000 0.000 0.000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
9.6286 0.07673 0.13400 0.00000 0.00000 0.00000 0
11.00000 141.000 0.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
1.161020 -0.658240 0.297025 0.000000 0.000000 0.000000 0.000000 0
0.000 0.000 131.000 0.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
10.788013 3.488827 12.414787 90.000000 90.000000 90.000000
31.00000 41.00000 51.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00 0.00 0.00 0.00 0.00 0.00
! Propagation vectors:
0.0000000 0.5000000 0.0000000 Propagation Vector 1
0.000000 0.000000 0.000000
! 2Th1/TOF1 2Th2/TOF2 Pattern # 1
8.000 87.800 1[ Last edited by yuwenxianglong on 2012-3-2 at 14:23 ] |
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- 附件 1 : hocu.pcr
2012-03-02 14:18:11, 9.64 K
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