COMM DMC, Na2Ca3Al2F14, 8mm ! Current global Chi2 (Bragg contrib.) = 38.75 NPATT 1 1 <- Flags for patterns (1:refined, 0: excluded) W_PAT 1.000 !Nph Dum Ias Nre Cry Opt Aut 2 1 1 0 0 0 1 !Job Npr Nba Nex Nsc Nor Iwg Ilo Res Ste Uni Cor Anm 1 4 0 0 0 1 0 0 0 0 0 0 0 !File names of data(patterns) files ncaf.dat ! !Mat Pcr NLI Rpa Sym Sho 1 2 0 0 1 0 !Ipr Ppl Ioc Ls1 Ls2 Ls3 Prf Ins Hkl Fou Ana 0 0 1 1 0 0 3 8 0 0 1 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1 2.566614 2.566614 0.0000 19.000 3.0000 0.0000 0.0000 100.00 0.0000 ! !NCY Eps R_at R_an R_pr R_gl 40 0.01 0.60 0.60 0.60 0.60 ! Thmin Step Thmax PSD Sent0 -> Patt#: 1 18.0000 0.100000 99.9000 0.000 0.000 ! ! 28 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.09512 31.00 0.00000 0.00 0.00000 0.00 2.566614 0.00 0 ! Background coefficients/codes for Pattern# 1 6546.2 -778.37 1074.1 -187.98 0.0000 0.0000 91.000 201.000 211.000 221.000 0.000 0.000 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 1.04 !------------------------------------------------------------------------------- phase 1: Na2Ca3Al2F14 ! !Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More 6 0 0 0 0 0 0 1944.6354 0 0 !Contributions (0/1) of this phase to the 1 patterns 1 !Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1 0 4 1 0 0 ! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 1 0.000 0.000 1.000 1.000 0.000 0.000 0.000 ! I 21 3 <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Ca1 CA 0.46567 0.00000 0.25000 0.06848 0.50000 0 0 0 0 191.00 0.00 0.00 231.00 0.00 Al1 AL 0.24761 0.24761 0.24761 1.14989 0.33333 0 0 0 0 101.00 101.00 101.00 241.00 0.00 Na1 NA 0.08455 0.08455 0.08455 2.79434 0.33333 0 0 0 0 111.00 111.00 111.00 251.00 0.00 F1 F 0.13859 0.30734 0.11976 0.98602 1.00000 0 0 0 0 121.00 131.00 141.00 261.00 0.00 F2 F 0.36301 0.36205 0.18834 0.98602 1.00000 0 0 0 0 151.00 161.00 171.00 261.00 0.00 F3 F 0.46054 0.46054 0.46054 0.98602 0.33333 0 0 0 0 181.00 181.00 181.00 261.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 30.640 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 0.926822 -0.638825 0.199967 0.302462 0.336496 0.000000 0.000000 0 51.000 61.000 71.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 10.251616 10.251616 10.251616 90.000000 90.000000 90.000000 41.00000 41.00000 41.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 -0.01006 -0.00524 0.00000 0.00000 0.00 0.00 271.00 281.00 0.00 0.00 !Additional shape parameters 0.00776 0.00 0.00000 0.00 Shape: Shp1 CShp1 & Shp2 CShp2 !------------------------------------------------------------------------------- ! Data for PHASE number: 2 ==> Current R_Bragg for Pattern# 1: 13.37 !------------------------------------------------------------------------------- phase 2: Fluorite (Calcium Fluoride) CaF2 ! !Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More 2 0 0 0 0 0 0 312.2437 0 0 !Contributions (0/1) of this phase to the 1 patterns 1 !Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1 0 4 1 0 0 ! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 1 0.000 0.000 1.000 1.000 0.000 0.000 0.000 ! f m 3 m <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes Ca1 CA 0.00000 0.00000 0.00000 0.00000 0.02083 0 0 0 0 0.00 0.00 0.00 0.00 0.00 F1 F 0.25000 0.25000 0.25000 0.00000 0.04167 0 0 0 0 0.00 0.00 0.00 0.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 7.0437 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 0.926822 -0.638825 0.199967 0.302462 0.336496 0.000000 0.000000 0 51.000 61.000 71.000 0.000 0.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 5.465662 5.465662 5.465662 90.000000 90.000000 90.000000 81.00000 81.00000 81.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 0.00000 0.00000 -0.01006 -0.00524 0.00000 0.00000 0.00 0.00 271.00 281.00 0.00 0.00 !Additional shape parameters 0.00776 0.00 0.00000 0.00 Shape: Shp1 CShp1 & Shp2 CShp2