hrpt_n_NAC8_rtsch_new_zero_xy_1p04_0p106_1p89_HI a4 softzero = 0.97 ! Current global Chi2 (Bragg contrib.) = 2.618 NPATT 1 1 <- Flags for patterns (1:refined, 0: excluded) W_PAT 1.000 !Nph Dum Ias Nre Cry Opt Aut 1 1 1 0 0 0 1 !Job Npr Nba Nex Nsc Nor Iwg Ilo Res Ste Uni Cor Anm Int 1 5 -4 1 0 0 0 0 0 0 0 0 0 0 !-> Patt#: 1 ! !File names of data(patterns) files hrpt_n_NAC8_rtsch_new_zero_xy_1p04_0p106_1p89_HI.dat ! !Mat Pcr NLI Rpa Sym Sho 1 1 0 1 1 0 !Ipr Ppl Ioc Ls1 Ls2 Ls3 Prf Ins Hkl Fou Ana 3 0 1 0 4 0 1 8 0 1 1 !-> Patt#: 1 ! ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 1.885700 0.000000 0.00000 70.000 15.0000 0.0000 0.0000 50.00 0.0000 0.0000 ! !NCY Eps R_at R_an R_pr R_gl 15 0.05 0.80 0.80 0.80 0.80 ! Thmin Step Thmax PSD Sent0 -> Patt#: 1 3.5500 0.050000 164.5000 0.000 0.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 0.00 6.00 ! ! 45 !Number of refined parameters ! ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 -0.01743 61.0 0.05324 261.0 0.05847 271.0 0.000000 0.00 0 ! ! Background coefficients/codes for Pattern# 1 (Fourier cosine series, up to 18 coefficients) 1295.039 350.870 -764.469 557.991 -600.109 515.554 221.00 211.00 201.00 191.00 181.00 161.00 -413.195 437.112 -347.657 279.099 -269.273 180.594 151.00 141.00 131.00 51.00 41.00 31.00 -121.619 114.908 -56.298 37.574 -7.089 -10.702 21.00 11.00 171.00 121.00 111.00 101.00 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 2.0098 !------------------------------------------------------------------------------- Na2Ca3Al2F14 VARY xyz, b ! !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 7 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 0.46577 0.00000 0.25000 0.64382 0.50000 0 0 0 0 251.00 0.00 0.00 241.00 0.00 AL1 AL 0.25042 0.25042 0.25042 0.35200 0.33333 0 0 0 0 291.00 291.00 291.00 281.00 0.00 NA1 NA 0.08514 0.08514 0.08514 1.68895 0.33333 0 0 0 0 331.00 331.00 331.00 321.00 0.00 F01 F 0.13858 0.30635 0.12061 0.93351 1.00000 0 0 0 0 371.00 381.00 391.00 361.00 0.00 F02 F 0.36293 0.36374 0.18733 1.08765 1.00000 0 0 0 0 411.00 421.00 431.00 401.00 0.00 F03 F 0.46127 0.46127 0.46127 0.54816 0.33333 0 0 0 0 451.00 451.00 451.00 441.00 0.00 !-------> Profile Parameters for Pattern # 1 ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model 1.8963 0.00000 0.00000 0.00000 0.00000 0.00000 0 231.00000 0.000 0.000 0.000 0.000 0.000 ! U V W X Y GauSiz LorSiz Size-Model 0.101349 -0.285070 0.304534 0.000000 0.033469 0.000000 0.000000 0 301.000 311.000 341.000 0.000 351.000 0.000 0.000 ! a b c alpha beta gamma #Cell Info 10.248285 10.248285 10.248285 90.000000 90.000000 90.000000 71.00000 71.00000 71.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L 0.00000 0.00000 -0.00708 0.03081 0.00000 0.00000 0.04000 0.02000 0.00 0.00 91.00 81.00 0.00 0.00 0.00 0.00 ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot 6.000 164.500 1