COMM GaOOH ! Files => DAT-file: gaooh1, PCR-file: gaooh1 !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut 0 5 1 0 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 ! !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 Syo Prf Ins Rpa Sym Hkl Fou Sho Ana 0 0 1 1 1 0 0 0 1 1 0 1 1 1 2 0 0 ! ! lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz ->Patt# 1 1.540560 1.540560 0.0000 90.0000 30.0000 0.0000 0.0000 80.00 0.0000 ! !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 8 0.01 0.80 0.80 0.80 0.80 5.0000 0.0200 150.0000 0.000 0.000 ! ! Excluded regions (LowT HighT) for Pattern# 1 1.00 5.00 150.00 170.00 ! ! 26 !Number of refined parameters ! ! Zero Code Sycos Code Sysin Code Lambda Code MORE ->Patt# 1 -0.0004 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0 ! Background coefficients/codes for Pattern# 1 86.918 -62.148 243.63 359.47 -440.36 -764.95 211.000 221.000 231.000 241.000 251.000 261.000 !------------------------------------------------------------------------------- ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 1.30 !------------------------------------------------------------------------------- GaOOH ! !Nat Dis Mom Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More 4 0 0 1.0 0.0 0.0 0 0 0 0 0 0.00 0 5 0 ! P B N M <--Space group symbol !Atom Typ X Y Z Biso Occ In Fin N_t Poi /Codes GA GA 0.05133 -0.14474 0.25000 0.60330 0.04000 0 0 0 0 121.00 131.00 0.00 141.00 0.00 O1 O 0.70174 0.19528 0.25000 1.23337 0.04000 0 0 0 0 151.00 161.00 0.00 171.00 0.00 O2 O 0.19396 0.05444 0.25000 1.21204 0.04000 0 0 0 0 181.00 191.00 0.00 201.00 0.00 H H 0.40350 0.08690 0.25000 2.00000 0.04000 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 0.99752 0.5529 0.0000 0.0000 0.0000 0.0000 0 21.00000 31.00 0.00 0.00 0.00 0.00 ! U V W X Y GauSiz LorSiz Size-Model 0.01625 0.00094 0.00657 0.00000 0.00000 0.00000 0.00000 0 61.00 51.00 41.00 0.00 0.00 0.00 0.00 ! a b c alpha beta gamma 4.516012 9.778993 2.965994 90.000000 90.000000 90.000000 71.00000 81.00000 91.00000 0.00000 0.00000 0.00000 ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 1.00000 0.00000 0.01156 0.00274 0.00000 0.00000 0.00 0.00 101.00 111.00 0.00 0.00