| 1 | LaB6 NIST SRM-660b standard 2013-A Dec PAC |
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| 2 | ! Current global Chi2 (Bragg contrib.) = 56.02 |
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| 3 | NPATT 1 1 <- Flags for patterns (1:refined, 0: excluded) |
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| 4 | W_PAT 1.000 |
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| 5 | !Nph Dum Ias Nre Cry Opt Aut |
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| 6 | 1 0 0 0 0 0 1 |
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| 7 | !Job Npr Nba Nex Nsc Nor Iwg Ilo Res Ste Uni Cor Anm Int |
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| 8 | -1 10 0 0 1 0 0 0 6 0 1 0 0 0 !-> Patt#: 1 |
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| 9 | ! |
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| 10 | !File names of data(patterns) files |
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| 11 | PG3_11487-3.dat |
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| 12 | ! |
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| 13 | ! Resolution file for Pattern# 1 |
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| 14 | bank3new.irf |
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| 15 | !Mat Pcr NLI Rpa Sym Sho |
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| 16 | 0 1 0 0 0 0 |
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| 17 | !Ipr Ppl Ioc Ls1 Ls2 Ls3 Prf Ins Hkl Fou Ana |
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| 18 | 0 0 1 0 4 0 3 10 0 0 0 !-> Patt#: 1 |
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| 19 | ! |
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| 20 | ! Bkpos Wdt Iabscor for Pattern# 1 |
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| 21 | 10000.000 8.00 2 |
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| 22 | !NCY Eps R_at R_an R_pr R_gl |
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| 23 | 10 0.10 0.50 0.50 0.50 0.50 |
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| 24 | ! TOF-min <Step> TOF-max -> Patt#: 1 |
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| 25 | 9803.5781 14.0103 85781.1484 |
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| 26 | ! |
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| 27 | ! Additional scattering factors for Pattern# 1 |
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| 28 | B 0.66500 0.00000 0 |
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| 29 | ! |
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| 30 | 4 !Number of refined parameters |
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| 31 | ! |
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| 32 | ! Zero_i+SHF Dtt1_i+SHF TwoThetaBank (Only shifts are refined) |
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| 33 | ! 0.00000 22584.92188 90.00000 |
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| 34 | ! Zero Code Dtt1 Code Dtt2 Code 2ThetaBank -> Patt# 1 |
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| 35 | 0.000 0.00 0.000 0.00 0.000 0.00 90.000 |
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| 36 | ! Zerot_i+SHF Dtt1t_i+SHF Dtt2t_i+SHF xcross_i+SHF wcross_i+SHF |
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| 37 | ! 76.67300 22567.41211 0.30000 0.35600 2.77610 |
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| 38 | ! Zerot/Code Dtt1t/Code Dtt2t/Code x-cross/Code Width/Code |
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| 39 | 0.0000 0.0000 0.0000 0.0000 0.0000 |
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| 40 | 0.00 0.00 0.00 0.00 0.00 |
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| 41 | ! Background coefficients/codes for Pattern# 1 (Polynomial of 6th degree) |
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| 42 | 0.117 0.069 0.007 -0.022 0.003 0.000 |
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| 43 | 21.00 11.00 41.00 0.00 0.00 0.00 |
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| 44 | !------------------------------------------------------------------------------- |
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| 45 | ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 10.94 |
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| 46 | !------------------------------------------------------------------------------- |
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| 47 | LaB6 NIST 660-b |
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| 48 | ! |
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| 49 | !Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More |
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| 50 | 2 0 0 0 0 0 0 469475.7188 0 0 |
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| 51 | !Contributions (0/1) of this phase to the 1 patterns |
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| 52 | 1 |
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| 53 | !Irf Npr Jtyp Nsp_Ref Ph_Shift for Pattern# 1 |
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| 54 | 0 10 -1 0 0 |
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| 55 | ! Pr1 Pr2 Pr3 Brind. Rmua Rmub Rmuc for Pattern# 1 |
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| 56 | 0.000 0.000 1.000 1.000 0.000 0.000 0.000 |
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| 57 | ! |
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| 58 | P m -3 m <--Space group symbol |
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| 59 | !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes |
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| 60 | La La 0.00000 0.00000 0.00000 0.30203 1.00000 0 0 0 0 |
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| 61 | 0.00 0.00 0.00 0.00 0.00 |
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| 62 | B11 B 0.19973 0.50000 0.50000 0.20146 6.00000 0 0 0 0 |
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| 63 | 0.00 0.00 0.00 0.00 0.00 |
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| 64 | !-------> Profile Parameters for Pattern # 1 |
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| 65 | ! Scale Extinc Bov Str1 Str2 Str3 Strain-Model |
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| 66 | 0.88688E-03 0.0000 0.0000 0.0000 0.0000 0.0000 0 |
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| 67 | 31.00000 0.00 0.00 0.00 0.00 0.00 |
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| 68 | ! Sig-2 Sig-1 Sig-0 Xt Yt Z1 Z0 Size-Model |
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| 69 | ! 119.400 10.000 0.000 <- Instr. par. + shifts. Only shifts are refined |
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| 70 | 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 |
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| 71 | 0.00 0.00 0.00 0.00 0.00 0.00 0.00 |
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| 72 | ! Gam-2 Gam-1 Gam-0 LStr LSiz |
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| 73 | ! 0.000 0.000 0.000 <- Instr. par. + shifts. Only shifts are refined |
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| 74 | 0.000 0.000 0.000 0.000 0.000 |
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| 75 | 0.00 0.00 0.00 0.00 0.00 |
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| 76 | ! a b c alpha beta gamma #Cell Info |
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| 77 | 4.156890 4.156890 4.156890 90.000000 90.000000 90.000000 |
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| 78 | 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 |
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| 79 | ! Pref1 Pref2 alph0 beta0 alph1 beta1 |
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| 80 | ! Instr. par. + shifts: 1.500000 3.012000 5.502000 9.639000 <- Only shifts are refined |
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| 81 | 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
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| 82 | 0.00 0.00 0.00 0.00 0.00 0.00 |
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| 83 | ! alph0t beta0t alph1t beta1t |
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| 84 | ! Instr. par. + shifts: 86.058998 96.487000 13.445000 3.012000 <- Only shifts are refined |
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| 85 | 0.000000 0.000000 0.000000 0.000000 |
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| 86 | 0.00 0.00 0.00 0.00 |
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| 87 | !Absorption correction parameters |
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| 88 | 0.08513 0.00 0.00000 0.00 ABS: ABSCOR1 ABSCOR2 |
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| 89 | ! 2Th1/TOF1 2Th2/TOF2 Pattern # 1 |
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| 90 | 9803.578 85781.148 1 |
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