# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b6930b3-f0b5-414e-b389-3521f3467148/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for PtBr3 / R-3 (148) / materials id 23165](https://mdr.nims.go.jp/datasets/f2fd76bf-58d1-4c99-9597-5675b0bcd426) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.091207306666679, 6.403511489999993, 3.021841959999997 ] # a - [ -11.091207273333321, 6.403511539999993, 3.021841959999997 ] # b - [ -0.000000033333322, -12.807023030000005, 3.021841959999997 ] # c points: - symbol: Br # 1 coordinates: [ 0.228818940000000, 0.648934110000001, 0.165109080000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.165109080000000, 0.228818960000000, 0.648934100000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.648934090000000, 0.165109090000002, 0.228818940000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.771181060000000, 0.351065890000002, 0.834890920000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.834890920000000, 0.771181040000003, 0.351065900000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.351065910000000, 0.834890910000001, 0.771181060000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.448928780000000, 0.946904820000001, 0.600835010000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.600835010000000, 0.448928780000002, 0.946904810000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.946904820000000, 0.600835020000003, 0.448928780000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.551071220000000, 0.053095180000002, 0.399164990000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.399164990000000, 0.551071220000001, 0.053095190000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.053095180000000, 0.399164980000000, 0.551071220000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.301406250000000, 0.405433340000001, 0.226261210000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.405433340000000, 0.226261210000002, 0.301406240000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.226261200000000, 0.301406240000003, 0.405433340000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.698593750000000, 0.594566660000002, 0.773738790000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.594566660000000, 0.773738790000001, 0.698593760000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.773738800000000, 0.698593760000000, 0.594566660000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.820910020000000, 0.074686370000002, 0.103062560000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.074686350000000, 0.103062570000003, 0.820910020000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.103062550000000, 0.820910030000001, 0.074686350000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.179089980000000, 0.925313630000001, 0.896937440000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.925313650000000, 0.896937430000000, 0.179089980000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.896937450000000, 0.179089970000002, 0.925313650000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.685775890000000, 0.265710740000002, 0.027561470000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.265710750000000, 0.027561470000001, 0.685775890000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.027561470000000, 0.685775880000003, 0.265710740000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.314224110000000, 0.734289260000001, 0.972438530000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.734289250000000, 0.972438530000002, 0.314224110000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.972438530000000, 0.314224120000000, 0.734289260000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.625330040000000, 0.851357410000002, 0.471139110000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.851357420000000, 0.471139110000003, 0.625330050000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.471139120000000, 0.625330030000001, 0.851357420000000 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.374669960000000, 0.148642590000001, 0.528860890000000 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.148642580000000, 0.528860890000000, 0.374669950000000 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.528860880000000, 0.374669970000002, 0.148642580000000 ] mass: 79.904000 - symbol: Pt # 37 coordinates: [ 0.769783540000000, 0.525296690000002, 0.198830480000000 ] mass: 195.084000 - symbol: Pt # 38 coordinates: [ 0.198830480000000, 0.769783520000000, 0.525296700000000 ] mass: 195.084000 - symbol: Pt # 39 coordinates: [ 0.525296700000000, 0.198830480000001, 0.769783540000000 ] mass: 195.084000 - symbol: Pt # 40 coordinates: [ 0.230216460000000, 0.474703310000000, 0.801169520000000 ] mass: 195.084000 - symbol: Pt # 41 coordinates: [ 0.801169520000000, 0.230216480000002, 0.474703300000000 ] mass: 195.084000 - symbol: Pt # 42 coordinates: [ 0.474703300000000, 0.801169520000001, 0.230216460000000 ] mass: 195.084000 - symbol: Pt # 43 coordinates: [ 0.243619230000000, 0.167687000000001, 0.062580210000000 ] mass: 195.084000 - symbol: Pt # 44 coordinates: [ 0.062580200000000, 0.243619210000003, 0.167687020000000 ] mass: 195.084000 - symbol: Pt # 45 coordinates: [ 0.167687030000000, 0.062580190000000, 0.243619230000000 ] mass: 195.084000 - symbol: Pt # 46 coordinates: [ 0.756380770000000, 0.832313000000002, 0.937419790000000 ] mass: 195.084000 - symbol: Pt # 47 coordinates: [ 0.937419800000000, 0.756380790000000, 0.832312980000000 ] mass: 195.084000 - symbol: Pt # 48 coordinates: [ 0.832312970000000, 0.937419810000003, 0.756380770000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.045080755194386, 0.026027385993593, 0.110307996826324 ] # a* - [ -0.045080755077053, 0.026027386228260, 0.110307996826325 ] # b* - [ -0.000000000117333, -0.052054772221852, 0.110307996826324 ] # c*unit_cell: lattice: - [ 22.182414580000000, -0.000000050000000, 0.000000000000000 ] # a - [ -11.091207239999999, 19.210534570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.065525879999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.881198230000000, 0.182511630000000, 0.347620710000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.150821700000000, 0.365353280000000, 0.014287380000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.967980050000000, 0.452135100000000, 0.680954040000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.118801770000000, 0.817488370000000, 0.652379290000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.849178300000000, 0.634646720000000, 0.985712620000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.032019950000000, 0.547864900000000, 0.319045960000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.116705910000000, 0.731387860000000, 0.332222870000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.935278810000000, 0.718651390000000, 0.665556200000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.948015280000000, 0.549960760000000, 0.998889540000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.883294090000000, 0.268612140000000, 0.667777130000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.064721190000000, 0.281348610000000, 0.334443800000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.051984720000000, 0.450039240000000, 0.001110460000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.990372650000000, 0.084772390000000, 0.311033600000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.761066410000000, 0.342960690000000, 0.644366930000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.248560940000000, 0.572266920000000, 0.977700260000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.009627350000000, 0.915227610000000, 0.688966400000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.238933590000000, 0.657039310000000, 0.355633070000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.751439060000000, 0.427733080000000, 0.022299740000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.154690370000000, 0.563157090000000, 0.666219650000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.075133370000000, 0.178642960000000, 0.999552980000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.770176240000000, 0.258199960000000, 0.332886310000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.845309630000000, 0.436842910000000, 0.333780350000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.924866630000000, 0.821357040000000, 0.000447020000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.229823760000000, 0.741800040000000, 0.667113690000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.026093190000000, 0.632121230000000, 0.659682700000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.939361380000000, 0.640573480000000, 0.326349370000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.034545440000000, 0.727305290000000, 0.993016030000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.973906810000000, 0.367878770000000, 0.340317300000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.060638620000000, 0.359426520000000, 0.673650630000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.965454560000000, 0.272694710000000, 0.006983970000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.976054520000000, 0.178136410000000, 0.649275520000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.868748560000000, 0.357278810000000, 0.982608860000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.155196930000000, 0.464584770000000, 0.315942190000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.023945480000000, 0.821863590000000, 0.350724480000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.131251440000000, 0.642721190000000, 0.017391140000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.844803070000000, 0.535415230000000, 0.684057810000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.547864900000000, 0.515844960000000, 0.680954040000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 38 coordinates: [ 0.817488370000000, 0.698686610000000, 0.347620710000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 39 coordinates: [ 0.634646720000000, 0.785468430000000, 0.014287380000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 40 coordinates: [ 0.785468430000000, 0.150821700000000, 0.985712620000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 41 coordinates: [ 0.515844960000000, 0.967980050000000, 0.319045960000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 42 coordinates: [ 0.698686610000000, 0.881198230000000, 0.652379290000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 43 coordinates: [ 0.783372570000000, 0.064721190000000, 0.665556200000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 44 coordinates: [ 0.601945470000000, 0.051984720000000, 0.998889540000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 45 coordinates: [ 0.614681940000000, 0.883294090000000, 0.332222870000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 46 coordinates: [ 0.549960760000000, 0.601945470000000, 0.001110460000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 47 coordinates: [ 0.731387860000000, 0.614681940000000, 0.667777130000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 48 coordinates: [ 0.718651390000000, 0.783372570000000, 0.334443800000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 49 coordinates: [ 0.657039310000000, 0.418105720000000, 0.644366930000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 50 coordinates: [ 0.427733080000000, 0.676294020000000, 0.977700260000000 ] mass: 79.904000 reduced_to: 14 - 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symbol: Br # 60 coordinates: [ 0.896490420000000, 0.075133370000000, 0.000447020000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 61 coordinates: [ 0.692759850000000, 0.965454560000000, 0.993016030000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 62 coordinates: [ 0.606028040000000, 0.973906810000000, 0.659682700000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 63 coordinates: [ 0.701212100000000, 0.060638620000000, 0.326349370000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 64 coordinates: [ 0.640573480000000, 0.701212100000000, 0.673650630000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 65 coordinates: [ 0.727305290000000, 0.692759850000000, 0.006983970000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 66 coordinates: [ 0.632121230000000, 0.606028040000000, 0.340317300000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 67 coordinates: [ 0.642721190000000, 0.511469740000000, 0.982608860000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 68 coordinates: [ 0.535415230000000, 0.690612150000000, 0.315942190000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 69 coordinates: [ 0.821863590000000, 0.797918100000000, 0.649275520000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 70 coordinates: [ 0.690612150000000, 0.155196930000000, 0.684057810000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 71 coordinates: [ 0.797918100000000, 0.976054520000000, 0.350724480000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 72 coordinates: [ 0.511469740000000, 0.868748560000000, 0.017391140000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 73 coordinates: [ 0.214531570000000, 0.849178300000000, 0.014287380000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 74 coordinates: [ 0.484155040000000, 0.032019950000000, 0.680954040000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 75 coordinates: [ 0.301313390000000, 0.118801770000000, 0.347620710000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 76 coordinates: [ 0.452135100000000, 0.484155040000000, 0.319045960000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 77 coordinates: [ 0.182511630000000, 0.301313390000000, 0.652379290000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 78 coordinates: [ 0.365353280000000, 0.214531570000000, 0.985712620000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 79 coordinates: [ 0.450039240000000, 0.398054530000000, 0.998889540000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 80 coordinates: [ 0.268612140000000, 0.385318060000000, 0.332222870000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 81 coordinates: [ 0.281348610000000, 0.216627430000000, 0.665556200000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 82 coordinates: [ 0.216627430000000, 0.935278810000000, 0.334443800000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 83 coordinates: [ 0.398054530000000, 0.948015280000000, 0.001110460000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 84 coordinates: [ 0.385318060000000, 0.116705910000000, 0.667777130000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 85 coordinates: [ 0.323705980000000, 0.751439060000000, 0.977700260000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 86 coordinates: [ 0.094399740000000, 0.009627350000000, 0.311033600000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 87 coordinates: [ 0.581894280000000, 0.238933590000000, 0.644366930000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 88 coordinates: [ 0.342960690000000, 0.581894280000000, 0.355633070000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 89 coordinates: [ 0.572266920000000, 0.323705980000000, 0.022299740000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 90 coordinates: [ 0.084772390000000, 0.094399740000000, 0.688966400000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 91 coordinates: [ 0.488023710000000, 0.229823760000000, 0.332886310000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 92 coordinates: [ 0.408466710000000, 0.845309630000000, 0.666219650000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 93 coordinates: [ 0.103509580000000, 0.924866630000000, 0.999552980000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 94 coordinates: [ 0.178642960000000, 0.103509580000000, 0.000447020000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 95 coordinates: [ 0.258199960000000, 0.488023710000000, 0.667113690000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 96 coordinates: [ 0.563157090000000, 0.408466710000000, 0.333780350000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 97 coordinates: [ 0.359426520000000, 0.298787900000000, 0.326349370000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 98 coordinates: [ 0.272694710000000, 0.307240150000000, 0.993016030000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 99 coordinates: [ 0.367878770000000, 0.393971960000000, 0.659682700000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 100 coordinates: [ 0.307240150000000, 0.034545440000000, 0.006983970000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 101 coordinates: [ 0.393971960000000, 0.026093190000000, 0.340317300000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 102 coordinates: [ 0.298787900000000, 0.939361380000000, 0.673650630000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 103 coordinates: [ 0.309387850000000, 0.844803070000000, 0.315942190000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 104 coordinates: [ 0.202081900000000, 0.023945480000000, 0.649275520000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 105 coordinates: [ 0.488530260000000, 0.131251440000000, 0.982608860000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 106 coordinates: [ 0.357278810000000, 0.488530260000000, 0.017391140000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 107 coordinates: [ 0.464584770000000, 0.309387850000000, 0.684057810000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 108 coordinates: [ 0.178136410000000, 0.202081900000000, 0.350724480000000 ] mass: 79.904000 reduced_to: 36 - symbol: Pt # 109 coordinates: [ 0.938479970000000, 0.632473090000000, 0.831303570000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 110 coordinates: [ 0.034193580000000, 0.639340200000000, 0.164636900000000 ] mass: 195.084000 reduced_to: 110 - symbol: Pt # 111 coordinates: [ 0.027326460000000, 0.728186700000000, 0.497970240000000 ] mass: 195.084000 reduced_to: 111 - symbol: Pt # 112 coordinates: [ 0.061520030000000, 0.367526910000000, 0.168696430000000 ] mass: 195.084000 reduced_to: 112 - symbol: Pt # 113 coordinates: [ 0.965806420000000, 0.360659800000000, 0.835363100000000 ] mass: 195.084000 reduced_to: 113 - 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