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3,126 changes: 3,126 additions & 0 deletions
3,126
issues/pyCFML/cfml_utilities/powder_pattern_from_json/lbco/full.prf
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3,126
issues/pyCFML/cfml_utilities/powder_pattern_from_json/lbco/lbc.prf
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issues/pyCFML/cfml_utilities/powder_pattern_from_json/lbco/lbco.dat
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issues/pyCFML/cfml_utilities/powder_pattern_from_json/lbco/lbco.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,74 @@ | ||
| { | ||
| "phases": [ | ||
| { | ||
| "lbco": { | ||
| "_space_group_name_H-M_alt": "P m -3 m", | ||
| "_cell_length_a": 3.8909, | ||
| "_cell_length_b": 3.8909, | ||
| "_cell_length_c": 3.8909, | ||
| "_cell_angle_alpha": 90, | ||
| "_cell_angle_beta": 90, | ||
| "_cell_angle_gamma": 90, | ||
| "_atom_site": [ | ||
| { | ||
| "_label": "La", | ||
| "_type_symbol": "La", | ||
| "_fract_x": 0, | ||
| "_fract_y": 0, | ||
| "_fract_z": 0, | ||
| "_occupancy": 0.5, | ||
| "_adp_type": "Biso", | ||
| "_B_iso_or_equiv": 0.4958 | ||
| }, | ||
| { | ||
| "_label": "Ba", | ||
| "_type_symbol": "Ba", | ||
| "_fract_x": 0, | ||
| "_fract_y": 0, | ||
| "_fract_z": 0, | ||
| "_occupancy": 0.5, | ||
| "_adp_type": "Biso", | ||
| "_B_iso_or_equiv": 0.4943 | ||
| }, | ||
| { | ||
| "_label": "Co", | ||
| "_type_symbol": "Co", | ||
| "_fract_x": 0.5, | ||
| "_fract_y": 0.5, | ||
| "_fract_z": 0.5, | ||
| "_occupancy": 1, | ||
| "_adp_type": "Biso", | ||
| "_B_iso_or_equiv": 0.2567 | ||
| }, | ||
| { | ||
| "_label": "O", | ||
| "_type_symbol": "O", | ||
| "_fract_x": 0, | ||
| "_fract_y": 0.5, | ||
| "_fract_z": 0.5, | ||
| "_occupancy": 1, | ||
| "_adp_type": "Biso", | ||
| "_B_iso_or_equiv": 1.4041 | ||
| } | ||
| ] | ||
| } | ||
| } | ||
| ], | ||
| "experiments": [ | ||
| { | ||
| "NPD": { | ||
| "_diffrn_radiation_probe": "neutron", | ||
| "_diffrn_radiation_wavelength": 1.494, | ||
| "_pd_instr_resolution_u": 0.0834, | ||
| "_pd_instr_resolution_v": -0.1168, | ||
| "_pd_instr_resolution_w": 0.123, | ||
| "_pd_instr_resolution_x": 0, | ||
| "_pd_instr_resolution_y": 0.0797, | ||
| "_pd_meas_2theta_offset": 0.6225, | ||
| "_pd_meas_2theta_range_min": 10.3, | ||
| "_pd_meas_2theta_range_max": 164.85, | ||
| "_pd_meas_2theta_range_inc": 0.05 | ||
| } | ||
| } | ||
| ] | ||
| } |
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issues/pyCFML/cfml_utilities/powder_pattern_from_json/lbco/lbco.pcr
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,75 @@ | ||
| COMM LBCO | ||
| ! Current global Chi2 (Bragg contrib.) = 1.880 | ||
| ! Files => DAT-file: lbco.dat, PCR-file: lbco | ||
| !Job Npr Nph Nba Nex Nsc Nor Dum Iwg Ilo Ias Res Ste Nre Cry Uni Cor Opt Aut | ||
| 1 5 1 10 2 0 0 1 0 0 1 0 0 0 0 0 0 1 1 | ||
| ! | ||
| !Ipr Ppl Ioc Mat Pcr Ls1 Ls2 Ls3 NLI Prf Ins Rpa Sym Hkl Fou Sho Ana | ||
| 0 0 1 0 1 0 4 0 0 3 10 1 1 -2 0 0 0 | ||
| ! | ||
| ! Lambda1 Lambda2 Ratio Bkpos Wdt Cthm muR AsyLim Rpolarz 2nd-muR -> Patt# 1 | ||
| 1.494000 1.494000 0.00000 60.000 5.0000 0.0000 0.0000 160.00 0.5000 0.0000 | ||
| ! | ||
| !NCY Eps R_at R_an R_pr R_gl Thmin Step Thmax PSD Sent0 | ||
| 50 0.02 0.10 0.10 0.10 0.10 10.3000 0.050018 164.8500 0.000 30.000 | ||
| ! | ||
| !2Theta/TOF/E(Kev) Background for Pattern# 1 | ||
| 10.0000 174.3000 0.00 | ||
| 20.0000 159.8000 0.00 | ||
| 30.0000 167.9000 0.00 | ||
| 50.0000 166.1000 0.00 | ||
| 70.0000 172.3000 0.00 | ||
| 90.0000 171.1000 0.00 | ||
| 110.0000 172.4000 0.00 | ||
| 130.0000 182.5000 0.00 | ||
| 150.0000 173.0000 0.00 | ||
| 165.0000 171.1000 0.00 | ||
| ! | ||
| ! Excluded regions (LowT HighT) for Pattern# 1 | ||
| 0.00 10.00 | ||
| 164.85 180.00 | ||
| ! | ||
| ! | ||
| 0 !Number of refined parameters | ||
| ! | ||
| ! Zero Code SyCos Code SySin Code Lambda Code MORE ->Patt# 1 | ||
| 0.62250 0.0 0.00000 0.0 0.00000 0.0 0.000000 0.00 0 | ||
| !------------------------------------------------------------------------------- | ||
| ! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 0.0000 | ||
| !------------------------------------------------------------------------------- | ||
| cubic | ||
| ! | ||
| !Nat Dis Ang Pr1 Pr2 Pr3 Jbt Irf Isy Str Furth ATZ Nvk Npr More | ||
| 4 0 0 0.0 0.0 1.0 0 0 0 0 0 245.167 0 7 1 | ||
| ! | ||
| !Jvi Jdi Hel Sol Mom Ter Brind RMua RMub RMuc Jtyp Nsp_Ref Ph_Shift N_Domains | ||
| 0 3 0 0 0 0 1.0000 0.0000 0.0000 0.0000 1 0 0 0 | ||
| ! | ||
| ! Max_dst(dist) (angles) Bond-Valence Calc. | ||
| 3.0000 3.0000 0 | ||
| ! | ||
| P m -3 m <--Space group symbol | ||
| !Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes | ||
| La LA 0.00000 0.00000 0.00000 0.49580 0.01042 0 0 0 0 | ||
| 0.00 0.00 0.00 0.00 0.00 | ||
| Ba BA 0.00000 0.00000 0.00000 0.49430 0.01042 0 0 0 0 | ||
| 0.00 0.00 0.00 0.00 0.00 | ||
| Co CO 0.50000 0.50000 0.50000 0.25670 0.02083 0 0 0 0 | ||
| 0.00 0.00 0.00 0.00 0.00 | ||
| O O 0.00000 0.50000 0.50000 1.40410 0.06250 0 0 0 0 | ||
| 0.00 0.00 0.00 0.00 0.00 | ||
| !-------> Profile Parameters for Pattern # 1 ----> Phase # 1 | ||
| ! Scale Shape1 Bov Str1 Str2 Str3 Strain-Model | ||
| 9.097600 0.00000 0.00000 0.00000 0.00000 0.00000 0 | ||
| 0.00000 0.000 0.000 0.000 0.000 0.000 | ||
| ! U V W X Y GauSiz LorSiz Size-Model | ||
| 0.083400 -0.116800 0.123000 0.000000 0.079700 0.000000 0.000000 0 | ||
| 0.00 0.00 0.00 0.00 0.00 0.00 0.00 | ||
| ! a b c alpha beta gamma #Cell Info | ||
| 3.890900 3.890900 3.890900 90.000000 90.000000 90.000000 | ||
| 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 | ||
| ! Pref1 Pref2 Asy1 Asy2 Asy3 Asy4 S_L D_L | ||
| 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 | ||
| 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 | ||
| ! 2Th1/TOF1 2Th2/TOF2 Pattern to plot | ||
| 10.300 164.850 1 |
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