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Re: [sdpd] Re: Fullprof2k Problem
Ok, the last attempt...
COMM CeO2 CSIRO Test 25-143
! Files => DAT-file: CEO2, PCR-file: 2
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor
0 6 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0
!
!Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana
0 0 1 0 1 0 0 0 1 1 0 1 1 1 2 0 0
!
! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim
1.540560 1.544440 -0.5000 25.0000 15.0000 0.9100 0.0000 50.0 0.
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD
6 0.30 0.80 0.80 0.80 0.80 25.0000 0.0250 143.0000 0. 0.
!
!
21 !Number of refined parameters
!
! Zero Code Sycos Code Sysin Code Lambda Code MOR
0.0000 0.00 0.0248 11.00 0.0000 0.00 0.000000 0.00 1
!
! Microabsorption coefficients
! P0 Cod_P0 Cp Cod_Cp Tau Cod_Tau
0.0000 0.00 1.0758 141.00 0.1418 151.00
! Background coefficients/codes
23.952 -16.986 6.0443 -0.57370 0.00000 0.00000
21.000 31.000 41.000 51.000 0.000 0.0
!--------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg: 2.91
!--------------------------------------------------------------------
CeO2
!
!Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
2 0 0 1.0 1.0 1.0 0 0 0 0 0 0.00 0 5 0
!
F m 3 m <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t
Ce CE 0.00000 0.00000 0.00000 0.42859 0.02000 0 0 0
0.00 0.00 0.00 81.00 0.00
O O 0.25000 0.25000 0.25000 0.91349 0.04000 0 0 0
0.00 0.00 0.00 121.00 0.00
! Scale Shape1 Bov Str1 Str2 Str3 Strain-M
0.98835E-03 0.4245 0.0000 0.0000 0.0000 0.0000 0
61.00000 171.00 0.00 0.00 0.00 0.00
! U V W X Y GauSiz LorSiz
0.00783 -0.00845 0.00954 0.00269 0.00000 0.00000 0.000 0
101.00 91.00 111.00 181.00 0.00 0.00 0.00
! a b c alpha beta gamma
5.411980 5.411980 5.411980 90.000000 90.000000 90.000000
71.00000 71.00000 71.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.00000 0.00000 0.14114 0.08073 0.00000 0.00000
0.00 0.00 131.00 161.00 0.00 0.00
!Additional U,V,W parameters for Lambda2
0.00863 -0.00793 0.00933 <-- U2,V2,W2 for lambda(2)
191.00000 201.00000 211.00000
! Hard limits for selected parameters:
14 0.0010 2.0000
15 0.0010 2.0000
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