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- COMM Rutile/Anatase Mixture
- ! Current global Chi2 (Bragg contrib.) = 2.378
- ! Files => DAT-file: rutana, PCR-file: rutana
- !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut
- 0 7 2 0 0 0 0 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 0 0 1 0 4 0 0 1 0 0 0 0 4 0 0
- !
- ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1
- 1.540600 1.544300 0.5000 40.000 5.0000 0.7998 0.0000 60.00 0.5000
- !
- !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0
- 4 0.20 1.00 1.00 1.00 1.00 20.0000 0.010000 99.0000 0.000 0.000
- !
- !
- 29 !Number of refined parameters
- !
- ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1
- -0.00675 31.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0
- ! Background coefficients/codes for Pattern# 1
- 59.224 -29.503 13.594 0.0000 0.0000 0.0000
- 41.000 51.000 61.000 0.000 0.000 0.000
- !-------------------------------------------------------------------------------
- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 3.77
- !-------------------------------------------------------------------------------
- Name: Rutile
- !
- !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
- 2 0 0 0.0 0.0 1.0 0 0 0 0 0 159.798 0 7 0
- !
- P 42/m n m <--Space group symbol
- !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
- Ti TI+4 0.00000 0.00000 0.00000 1.02302 0.12500 0 0 0 0 # conn TI+4 O-2 0 2.2
- 0.00 0.00 0.00 231.00 0.00
- O O-2 0.30510 0.30510 0.00000 1.66035 0.25000 0 0 0 0 # color yellow
- 271.00 271.00 0.00 241.00 0.00
- !-------> Profile Parameters for Pattern # 1
- ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
- 0.59082E-02 0.00000 0.00000 0.00000 0.00000 0.00000 0
- 11.00000 0.000 0.000 0.000 0.000 0.000
- ! U V W X Y GauSiz LorSiz Size-Model
- 0.023602 -0.021564 0.007200 0.000000 0.048020 0.000000 0.000000 0
- 81.000 91.000 101.000 0.000 71.000 0.000 0.000
- ! a b c alpha beta gamma #Cell Info
- 4.592751 4.592751 2.958984 90.000000 90.000000 90.000000
- 111.00000 111.00000 121.00000 0.00000 0.00000 0.00000
- ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L
- 0.00000 0.00000 0.12397 0.07371 0.00000 0.00000 0.00000 0.00000
- 0.00 0.00 151.00 161.00 0.00 0.00 0.00 0.00
- !-------------------------------------------------------------------------------
- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 6.29
- !-------------------------------------------------------------------------------
- Name: Anatase
- !
- !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More
- 2 0 0 0.0 0.0 1.0 0 0 0 0 0 319.595 0 7 0
- !
- I 41/a m d <--Space group symbol
- !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes
- Ti TI+4 0.00000 0.25000 0.37500 0.59638 0.12500 0 0 0 0 # conn TI+4 O-2 0 2.2
- 0.00 0.00 0.00 251.00 0.00
- O O-2 0.00000 0.25000 0.16772 1.13858 0.25000 0 0 0 0 # color yellow
- 0.00 0.00 281.00 261.00 0.00
- !-------> Profile Parameters for Pattern # 1
- ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model
- 0.38042E-03 0.00000 0.00000 0.00000 0.00000 0.00000 0
- 21.00000 0.000 0.000 0.000 0.000 0.000
- ! U V W X Y GauSiz LorSiz Size-Model
- 0.053733 -0.042418 0.013403 0.076407 0.048195 0.000000 0.000000 0
- 181.000 191.000 201.000 291.000 171.000 0.000 0.000
- ! a b c alpha beta gamma #Cell Info
- 3.781900 3.781900 9.527787 90.000000 90.000000 90.000000 #multiple box -0.15 1.15 -1.25 1.25 -0.15 1.15
- 131.00000 131.00000 141.00000 0.00000 0.00000 0.00000
- ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L
- 0.00000 0.00000 0.10387 0.04268 0.00000 0.00000 0.00000 0.00000
- 0.00 0.00 211.00 221.00 0.00 0.00 0.00 0.00
- ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1
- 20.000 99.000 1
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