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COMM #?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
! Current global Chi2 (Bragg contrib.) = 1.423
! Files => DAT-file: BFMn, PCR-file: BFMn
!Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
0 5 2 20 0 0 0 1 0 0 0 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 10 0 0 0 0 0 0
!
! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1
1.540530 1.544310 0.5000 40.000 8.0000 0.9100 0.0000 150.00 0.0000
!
!NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
50 0.10 1.00 1.00 1.00 1.00 20.1224 0.020417 64.9995 0.000 0.000
!
!2Theta/TOF/E(Kev) Background for Pattern# 1
20.637 446.886 21.000
21.434 414.923 31.000
23.757 373.593 41.000
25.417 339.035 51.000
27.475 328.644 61.000
29.267 328.674 71.000
34.047 265.970 81.000
35.308 272.791 91.000
36.835 256.832 101.000
40.818 237.691 111.000
42.677 236.796 121.000
44.469 216.894 131.000
47.655 224.687 141.000
49.580 225.954 151.000
53.696 213.306 161.000
54.958 192.911 171.000
59.272 189.611 181.000
60.932 215.547 191.000
62.924 207.289 201.000
64.318 201.934 211.000
!
!
44 !Number of refined parameters
!
! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
-0.06978 11.00 0.00000 0.00 0.00000 0.00 0.000000 0.00 0
!-------------------------------------------------------------------------------
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 1.68
!-------------------------------------------------------------------------------
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
4 0 0 1.0 1.0 0.0 0 0 0 0 0 16887.674 0 5 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift
0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0
!
! Max_dst(dist) (angles) Bond-Valence Calc.
3.5000 150.0000 BVS
! N_cations N_anions Tolerance(%) / Name or cations/ and Anions
3 1 20.00
Bi3+ Fe3+ Mn3+
O2-
!
R 3 c <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Bi1 Bi 0.00000 0.00000 -0.00324 0.00000 1.00000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
Fe1 Fe 0.00000 0.00000 0.21915 0.00000 0.90000 0 0 0 2
0.00 0.00 0.00 0.00 0.00
O1 O 0.44520 0.01760 0.95200 0.00000 3.00000 0 0 0 4
0.00 0.00 0.00 0.00 0.00
Mn1 Mn 0.00000 0.00000 0.21915 0.00000 0.10000 0 0 0 3
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.37712E-05 -0.01666 -1.95009 0.00000 0.00000 0.00000 0
261.00000 291.000 271.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
1.893288 -0.955171 0.261606 0.011836 0.000000 0.000000 0.000000 0
381.000 0.000 391.000 281.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
5.585371 5.585371 13.797957 90.000000 90.000000 120.000000
421.00000 421.00000 441.00000 0.00000 0.00000 421.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
-0.96898 0.00000 1.14392 0.22680 -2.73645 -0.49996
0.00 0.00 341.00 351.00 331.00 321.00
!-------------------------------------------------------------------------------
! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 2.40
!-------------------------------------------------------------------------------
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
!
!Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
4 0 0 1.0 1.0 0.0 0 0 0 0 0 720540.750 0 5 1
!
!Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift
0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 0 0 0
!
! Max_dst(dist) (angles) Bond-Valence Calc.
3.5000 150.0000 BVS
! N_cations N_anions Tolerance(%) / Name or cations/ and Anions
3 1 20.00
Bi3+ Fe3+ Mn3+
O2-
!
P M -3 M <--Space group symbol
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
Bi1 Bi 0.00000 0.00000 0.00000 0.00000 1.00000 0 0 0 1
0.00 0.00 0.00 0.00 0.00
Mn1 Mn 0.50000 0.50000 0.50000 0.00000 0.10000 0 0 0 3
0.00 0.00 0.00 0.00 0.00
Fe1 Fe 0.50000 0.50000 0.50000 0.00000 0.90000 0 0 0 4
0.00 0.00 0.00 0.00 0.00
O1 O 0.00000 0.50000 0.50000 0.00000 3.00000 0 0 0 2
0.00 0.00 0.00 0.00 0.00
!-------> Profile Parameters for Pattern # 1
! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
0.12296E-06 1.84780 -1.68496 0.00000 0.00000 0.00000 0
221.00000 251.000 231.000 0.000 0.000 0.000
! U V W X Y GauSiz LorSiz Size-Model
0.471029 0.095152 -0.021400 0.029005 0.000000 0.000000 0.000000 0
401.000 0.000 411.000 241.000 0.000 0.000 0.000
! a b c alpha beta gamma #Cell Info
3.966366 3.966366 3.966366 90.000000 90.000000 90.000000
431.00000 431.00000 431.00000 0.00000 0.00000 0.00000
! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4
0.41039 0.00000 -1.14827 -0.47610 2.02502 0.94809
0.00 0.00 371.00 361.00 311.00 301.00
! 2Th1/TOF1 2Th2/TOF2 Pattern # 1
20.122 64.999
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