# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fd1be6d-2bc4-4609-bf9a-908f9287b796/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 CsMo3Br3Cl4 / P31c (159) / materials id 581922](https://mdr.nims.go.jp/datasets/ad697ff2-9501-42f1-b513-1a353e13820e) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.954865229999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.977432600000000, 8.621166179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.173635089999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501187270000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001187270000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249959550000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749959550000000 ] mass: 132.905452 - symbol: Mo # 5 coordinates: [ 0.516446760000000, 0.334384000000000, 0.319725350000000 ] mass: 95.960000 - symbol: Mo # 6 coordinates: [ 0.665616000000000, 0.182062770000000, 0.319725350000000 ] mass: 95.960000 - symbol: Mo # 7 coordinates: [ 0.334984000000000, 0.818225780000000, 0.680410970000000 ] mass: 95.960000 - symbol: Mo # 8 coordinates: [ 0.483241770000000, 0.665016000000000, 0.680410970000000 ] mass: 95.960000 - symbol: Mo # 9 coordinates: [ 0.334384000000000, 0.516446760000000, 0.819725350000000 ] mass: 95.960000 - symbol: Mo # 10 coordinates: [ 0.483553240000000, 0.817937230000000, 0.819725350000000 ] mass: 95.960000 - symbol: Mo # 11 coordinates: [ 0.182062770000000, 0.665616000000000, 0.819725350000000 ] mass: 95.960000 - symbol: Mo # 12 coordinates: [ 0.817937230000000, 0.483553240000000, 0.319725350000000 ] mass: 95.960000 - symbol: Mo # 13 coordinates: [ 0.516758230000000, 0.181774220000000, 0.180410970000000 ] mass: 95.960000 - symbol: Mo # 14 coordinates: [ 0.818225780000000, 0.334984000000000, 0.180410970000000 ] mass: 95.960000 - symbol: Mo # 15 coordinates: [ 0.181774220000000, 0.516758230000000, 0.680410970000000 ] mass: 95.960000 - symbol: Mo # 16 coordinates: [ 0.665016000000000, 0.483241770000000, 0.180410970000000 ] mass: 95.960000 - symbol: Br # 17 coordinates: [ 0.352153490000000, 0.044894740000000, 0.589586380000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.955745320000000, 0.649276500000000, 0.910524380000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.649276500000000, 0.955745320000000, 0.410524380000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.693531170000000, 0.044254680000000, 0.910524380000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.647846510000000, 0.692741290000000, 0.089586380000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.350723500000000, 0.306468830000000, 0.910524380000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.306468830000000, 0.350723500000000, 0.410524380000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.044254680000000, 0.693531170000000, 0.410524380000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.044894740000000, 0.352153490000000, 0.089586380000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.307258710000000, 0.955105260000000, 0.089586380000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.692741290000000, 0.647846510000000, 0.589586380000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.955105260000000, 0.307258710000000, 0.589586380000000 ] mass: 79.904000 - symbol: Cl # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.553317240000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.669865140000000, 0.618991090000000, 0.317206400000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.380451570000000, 0.329013620000000, 0.182928230000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.619548430000000, 0.948562050000000, 0.682928230000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.948562050000000, 0.619548430000000, 0.182928230000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.329013620000000, 0.380451570000000, 0.682928230000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.050874060000000, 0.381008910000000, 0.817206400000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.330134860000000, 0.949125940000000, 0.817206400000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.381008910000000, 0.050874060000000, 0.317206400000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446790740000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.051437950000000, 0.670986380000000, 0.682928230000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.618991090000000, 0.669865140000000, 0.817206400000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.670986380000000, 0.051437950000000, 0.182928230000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946790740000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.949125940000000, 0.330134860000000, 0.317206400000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053317240000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.100453394083769, 0.057996793943392, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.115993588236342, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.065903786012294 ] # c*unit_cell: lattice: - [ 9.954865229999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.977432600000000, 8.621166179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.173635089999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501187270000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001187270000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249959550000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749959550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Mo # 5 coordinates: [ 0.516446760000000, 0.334384000000000, 0.319725350000000 ] mass: 95.960000 reduced_to: 5 - symbol: Mo # 6 coordinates: [ 0.665616000000000, 0.182062770000000, 0.319725350000000 ] mass: 95.960000 reduced_to: 6 - symbol: Mo # 7 coordinates: [ 0.334984000000000, 0.818225780000000, 0.680410970000000 ] mass: 95.960000 reduced_to: 7 - symbol: Mo # 8 coordinates: [ 0.483241770000000, 0.665016000000000, 0.680410970000000 ] mass: 95.960000 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.334384000000000, 0.516446760000000, 0.819725350000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.483553240000000, 0.817937230000000, 0.819725350000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.182062770000000, 0.665616000000000, 0.819725350000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.817937230000000, 0.483553240000000, 0.319725350000000 ] mass: 95.960000 reduced_to: 12 - symbol: Mo # 13 coordinates: [ 0.516758230000000, 0.181774220000000, 0.180410970000000 ] mass: 95.960000 reduced_to: 13 - symbol: Mo # 14 coordinates: [ 0.818225780000000, 0.334984000000000, 0.180410970000000 ] mass: 95.960000 reduced_to: 14 - symbol: Mo # 15 coordinates: [ 0.181774220000000, 0.516758230000000, 0.680410970000000 ] mass: 95.960000 reduced_to: 15 - symbol: Mo # 16 coordinates: [ 0.665016000000000, 0.483241770000000, 0.180410970000000 ] mass: 95.960000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.352153490000000, 0.044894740000000, 0.589586380000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.955745320000000, 0.649276500000000, 0.910524380000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.649276500000000, 0.955745320000000, 0.410524380000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.693531170000000, 0.044254680000000, 0.910524380000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.647846510000000, 0.692741290000000, 0.089586380000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.350723500000000, 0.306468830000000, 0.910524380000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.306468830000000, 0.350723500000000, 0.410524380000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.044254680000000, 0.693531170000000, 0.410524380000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.044894740000000, 0.352153490000000, 0.089586380000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.307258710000000, 0.955105260000000, 0.089586380000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.692741290000000, 0.647846510000000, 0.589586380000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.955105260000000, 0.307258710000000, 0.589586380000000 ] mass: 79.904000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.553317240000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.669865140000000, 0.618991090000000, 0.317206400000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.380451570000000, 0.329013620000000, 0.182928230000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.619548430000000, 0.948562050000000, 0.682928230000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.948562050000000, 0.619548430000000, 0.182928230000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.329013620000000, 0.380451570000000, 0.682928230000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.050874060000000, 0.381008910000000, 0.817206400000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.330134860000000, 0.949125940000000, 0.817206400000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.381008910000000, 0.050874060000000, 0.317206400000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446790740000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.051437950000000, 0.670986380000000, 0.682928230000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.618991090000000, 0.669865140000000, 0.817206400000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.670986380000000, 0.051437950000000, 0.182928230000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946790740000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.949125940000000, 0.330134860000000, 0.317206400000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053317240000000 ] mass: 35.453000 reduced_to: 44supercell: lattice: - [ 9.954865229999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.977432600000000, 8.621166179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.173635089999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501187270000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001187270000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249959550000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749959550000000 ] mass: 132.905452 reduced_to: 4 - symbol: Mo # 5 coordinates: [ 0.516446760000000, 0.334384000000000, 0.319725350000000 ] mass: 95.960000 reduced_to: 5 - symbol: Mo # 6 coordinates: [ 0.665616000000000, 0.182062770000000, 0.319725350000000 ] mass: 95.960000 reduced_to: 6 - symbol: Mo # 7 coordinates: [ 0.334984000000000, 0.818225780000000, 0.680410970000000 ] mass: 95.960000 reduced_to: 7 - symbol: Mo # 8 coordinates: [ 0.483241770000000, 0.665016000000000, 0.680410970000000 ] mass: 95.960000 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.334384000000000, 0.516446760000000, 0.819725350000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.483553240000000, 0.817937230000000, 0.819725350000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.182062770000000, 0.665616000000000, 0.819725350000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.817937230000000, 0.483553240000000, 0.319725350000000 ] mass: 95.960000 reduced_to: 12 - symbol: Mo # 13 coordinates: [ 0.516758230000000, 0.181774220000000, 0.180410970000000 ] mass: 95.960000 reduced_to: 13 - symbol: Mo # 14 coordinates: [ 0.818225780000000, 0.334984000000000, 0.180410970000000 ] mass: 95.960000 reduced_to: 14 - symbol: Mo # 15 coordinates: [ 0.181774220000000, 0.516758230000000, 0.680410970000000 ] mass: 95.960000 reduced_to: 15 - symbol: Mo # 16 coordinates: [ 0.665016000000000, 0.483241770000000, 0.180410970000000 ] mass: 95.960000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.352153490000000, 0.044894740000000, 0.589586380000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.955745320000000, 0.649276500000000, 0.910524380000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.649276500000000, 0.955745320000000, 0.410524380000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.693531170000000, 0.044254680000000, 0.910524380000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.647846510000000, 0.692741290000000, 0.089586380000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.350723500000000, 0.306468830000000, 0.910524380000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.306468830000000, 0.350723500000000, 0.410524380000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.044254680000000, 0.693531170000000, 0.410524380000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.044894740000000, 0.352153490000000, 0.089586380000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.307258710000000, 0.955105260000000, 0.089586380000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.692741290000000, 0.647846510000000, 0.589586380000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.955105260000000, 0.307258710000000, 0.589586380000000 ] mass: 79.904000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.553317240000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.669865140000000, 0.618991090000000, 0.317206400000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.380451570000000, 0.329013620000000, 0.182928230000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.619548430000000, 0.948562050000000, 0.682928230000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.948562050000000, 0.619548430000000, 0.182928230000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.329013620000000, 0.380451570000000, 0.682928230000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.050874060000000, 0.381008910000000, 0.817206400000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.330134860000000, 0.949125940000000, 0.817206400000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.381008910000000, 0.050874060000000, 0.317206400000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446790740000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.051437950000000, 0.670986380000000, 0.682928230000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.618991090000000, 0.669865140000000, 0.817206400000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.670986380000000, 0.051437950000000, 0.182928230000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.946790740000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.949125940000000, 0.330134860000000, 0.317206400000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.053317240000000 ] mass: 35.453000 reduced_to: 44displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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