# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc9edc24-d72f-411f-b888-81050ed42dfc/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 Cs2PtF6 / P-3m1 (164) / materials id 8191](https://mdr.nims.go.jp/datasets/fe6d6d79-f9ea-4e15-b281-255a7c52d405) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.179525590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.089762790000000, 5.351626150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.007009890000000 ] # c points: - symbol: F # 1 coordinates: [ 0.846999930000000, 0.153000070000000, 0.213378700000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.306000140000000, 0.153000070000000, 0.213378700000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.846999930000000, 0.693999860000000, 0.213378700000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.153000070000000, 0.846999930000000, 0.786621300000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.693999860000000, 0.846999930000000, 0.786621300000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.153000070000000, 0.306000140000000, 0.786621300000000 ] mass: 18.998403 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.292396170000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.707603830000000 ] mass: 132.905452 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.161824720269505, 0.093429545558013, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.186859091418409, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199719996958105 ] # c*unit_cell: lattice: - [ 6.179525590000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.089762790000000, 5.351626150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.007009890000000 ] # c points: - symbol: F # 1 coordinates: [ 0.846999930000000, 0.153000070000000, 0.213378700000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.306000140000000, 0.153000070000000, 0.213378700000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.846999930000000, 0.693999860000000, 0.213378700000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.153000070000000, 0.846999930000000, 0.786621300000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.693999860000000, 0.846999930000000, 0.786621300000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.153000070000000, 0.306000140000000, 0.786621300000000 ] mass: 18.998403 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.292396170000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.707603830000000 ] mass: 132.905452 reduced_to: 8 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 12.359051180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.179525580000000, 10.703252300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.021029670000001 ] # c points: - symbol: F # 1 coordinates: [ 0.423499965000000, 0.076500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.923499965000000, 0.076500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.423499965000000, 0.576500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.923499965000000, 0.576500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.423499965000000, 0.076500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.923499965000000, 0.076500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.423499965000000, 0.576500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.923499965000000, 0.576500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.423499965000000, 0.076500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.923499965000000, 0.076500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.423499965000000, 0.576500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.923499965000000, 0.576500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.153000070000000, 0.076500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.653000070000000, 0.076500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.153000070000000, 0.576500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.653000070000000, 0.576500035000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.153000070000000, 0.076500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 18 coordinates: [ 0.653000070000000, 0.076500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 19 coordinates: [ 0.153000070000000, 0.576500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.653000070000000, 0.576500035000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 21 coordinates: [ 0.153000070000000, 0.076500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.653000070000000, 0.076500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 23 coordinates: [ 0.153000070000000, 0.576500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 24 coordinates: [ 0.653000070000000, 0.576500035000000, 0.737792900000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 25 coordinates: [ 0.423499965000000, 0.346999930000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.923499965000000, 0.346999930000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.423499965000000, 0.846999930000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.923499965000000, 0.846999930000000, 0.071126233333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.423499965000000, 0.346999930000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.923499965000000, 0.346999930000000, 0.404459566666667 ] mass: 18.998403 reduced_to: 25 - 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symbol: F # 49 coordinates: [ 0.346999930000000, 0.423499965000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.846999930000000, 0.423499965000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.346999930000000, 0.923499965000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.846999930000000, 0.923499965000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.346999930000000, 0.423499965000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.846999930000000, 0.423499965000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.346999930000000, 0.923499965000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.846999930000000, 0.923499965000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.346999930000000, 0.423499965000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 58 coordinates: [ 0.846999930000000, 0.423499965000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.346999930000000, 0.923499965000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.846999930000000, 0.923499965000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.076500035000000, 0.153000070000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.576500035000000, 0.153000070000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.076500035000000, 0.653000070000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.576500035000000, 0.653000070000000, 0.262207100000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.076500035000000, 0.153000070000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.576500035000000, 0.153000070000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.076500035000000, 0.653000070000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.576500035000000, 0.653000070000000, 0.595540433333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.076500035000000, 0.153000070000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.576500035000000, 0.153000070000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.076500035000000, 0.653000070000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.576500035000000, 0.653000070000000, 0.928873766666667 ] mass: 18.998403 reduced_to: 61 - symbol: Cs # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.097465390000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.097465390000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.097465390000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.097465390000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.430798723333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.430798723333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.430798723333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.430798723333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.764132056666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.764132056666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.764132056666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.764132056666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.235867943333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.235867943333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.235867943333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.235867943333333 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.569201276666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.569201276666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.569201276666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.569201276666667 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.902534610000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.902534610000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.902534610000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.902534610000000 ] mass: 132.905452 reduced_to: 85 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97born_effective_charge:- # 1 (F) - [ -1.124924390000000, 0.284078840000000, 0.441163630000000 ] - [ 0.284078840000000, -0.796898410000000, -0.254705940000000 ] - [ 0.434892400000000, -0.251085240000000, -0.830523430000000 ]- # 2 (F) - [ -1.124924397117615, -0.284078836498332, -0.441163629413768 ] - [ -0.284078835282954, -0.796898402882385, -0.254705940191028 ] - [ -0.434892396474619, -0.251085246918775, -0.830523430000000 ]- # 3 (F) - [ -0.632885412882385, -0.000000003953492, -0.000000000586231 ] - [ -0.000000004265222, -1.288937387117615, 0.509411880191028 ] - [ -0.000000003525381, 0.502170486918775, -0.830523430000000 ]- # 4 (F) - [ -1.124924390000000, 0.284078840000000, 0.441163630000000 ] - [ 0.284078840000000, -0.796898410000000, -0.254705940000000 ] - [ 0.434892400000000, -0.251085240000000, -0.830523430000000 ]- # 5 (F) - [ -1.124924397117615, -0.284078836498332, -0.441163629413768 ] - [ -0.284078835282954, -0.796898402882385, -0.254705940191028 ] - [ -0.434892396474619, -0.251085246918775, -0.830523430000000 ]- # 6 (F) - [ -0.632885412882385, -0.000000003953492, -0.000000000586231 ] - [ -0.000000004265222, -1.288937387117615, 0.509411880191028 ] - [ -0.000000003525381, 0.502170486918775, -0.830523430000000 ]- # 7 (Cs) - [ 1.478191340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.478191340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.319021240000000 ]- # 8 (Cs) - [ 1.478191340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.478191340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.319021240000000 ]- # 9 (Pt) - [ 2.809085700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.809085700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.345098130000000 ]dielectric_constant: - [ 2.631582500000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.631582500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.501999460000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1172732200000000, 0.0509814200000000, 0.0719872300000000 ] - [ 0.0009630600000000, -0.0002589300000000, -0.0001972900000000 ] - [ 0.0004330000000000, -0.0005393400000000, -0.0001122200000000 ] - [ 0.0003346100000000, 0.0004966700000000, 0.0001826300000000 ] - [ -0.0000450000000000, -0.0000076800000000, -0.0002734200000000 ] - [ 0.0006102200000000, -0.0003221100000000, -0.0003544200000000 ] - [ 0.0004404200000000, -0.0002868700000000, -0.0002851000000000 ] - [ 0.0003030800000000, -0.0001523000000000, -0.0002082500000000 ] - [ 0.0000076300000000, -0.0000410300000000, -0.0001284800000000 ] - [ 0.0006392000000000, -0.0001769900000000, -0.0003573400000000 ] - [ 0.0003604100000000, -0.0004018900000000, -0.0002895000000000 ] - [ 0.0003625100000000, -0.0001841000000000, -0.0002106900000000 ] - [ 0.0021188600000000, 0.0003475200000000, 0.0007501400000000 ] - [ 0.0003321300000000, -0.0005479200000000, -0.0006096600000000 ] - [ -0.0003702400000000, 0.0000892700000000, 0.0001470300000000 ] - [ -0.0003521400000000, -0.0002955800000000, -0.0001279000000000 ] - [ -0.0000208400000000, -0.0000091000000000, -0.0003601200000000 ] - [ -0.0005897700000000, -0.0003385700000000, -0.0003588700000000 ] - 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