# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4d3f13f-cbf5-4596-bb73-fddd298af139/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 Sm3CuSe6 / P2_1/m (11) / materials id 568224](https://mdr.nims.go.jp/datasets/116354bd-9fc2-48d6-b3d2-612b7deee6be) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.047295190000000, 0.000000000000000, 0.000796830000000 ] # a - [ 0.000000000000000, 16.987142559999999, 0.000000000000000 ] # b - [ -0.078475210000000, 0.000000000000000, 7.805313760000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.238411820000000, 0.250000000000000, 0.437634060000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.741741630000000, 0.412970450000000, 0.558416700000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.723325950000000, 0.590209060000000, 0.943865910000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.723325950000000, 0.909790940000000, 0.943865910000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.276674050000000, 0.090209060000000, 0.056134090000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.766827340000000, 0.250000000000000, 0.940228140000000 ] mass: 150.360000 - symbol: Sm # 7 coordinates: [ 0.258258370000000, 0.587029550000000, 0.441583300000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.258258370000000, 0.912970450000000, 0.441583300000000 ] mass: 150.360000 - symbol: Sm # 9 coordinates: [ 0.276674050000000, 0.409790940000000, 0.056134090000000 ] mass: 150.360000 - symbol: Sm # 10 coordinates: [ 0.761588180000000, 0.750000000000000, 0.562365940000000 ] mass: 150.360000 - symbol: Sm # 11 coordinates: [ 0.233172660000000, 0.750000000000000, 0.059771860000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.741741630000000, 0.087029550000000, 0.558416700000000 ] mass: 150.360000 - symbol: Cu # 13 coordinates: [ 0.102227990000000, 0.527610000000000, 0.794541120000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.897772010000000, 0.027610000000000, 0.205458880000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.897772010000000, 0.472390000000000, 0.205458880000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.102227990000000, 0.972390000000000, 0.794541120000000 ] mass: 63.546000 - symbol: Se # 17 coordinates: [ 0.891148130000000, 0.418683670000000, 0.910795050000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.108851870000000, 0.918683670000000, 0.089204950000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.116450020000000, 0.750000000000000, 0.402685620000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.572975730000000, 0.821999310000000, 0.252355940000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.108851870000000, 0.581316330000000, 0.089204950000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.587732130000000, 0.178665430000000, 0.252736750000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.429014410000000, 0.000518980000000, 0.746853850000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.427024270000000, 0.321999310000000, 0.747644060000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.427024270000000, 0.178000690000000, 0.747644060000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.131426820000000, 0.250000000000000, 0.090332000000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.881269720000000, 0.581712830000000, 0.596149070000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.570985590000000, 0.500518980000000, 0.253146150000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.118730280000000, 0.081712830000000, 0.403850930000000 ] mass: 78.960000 - 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symbol: Se # 40 coordinates: [ 0.891148130000000, 0.081316330000000, 0.910795050000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.141898251206641, 0.000000000000000, 0.001426655661063 ] # a* - [ 0.000000000000000, 0.058868052497229, 0.000000000000000 ] # b* - [ -0.000014486129192, 0.000000000000000, 0.128117702112461 ] # c*unit_cell: lattice: - [ 7.047295190000000, 0.000000000000000, 0.000796830000000 ] # a - [ 0.000000000000000, 16.987142559999999, 0.000000000000000 ] # b - [ -0.078475210000000, 0.000000000000000, 7.805313760000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.238411820000000, 0.250000000000000, 0.437634060000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.741741630000000, 0.412970450000000, 0.558416700000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.723325950000000, 0.590209060000000, 0.943865910000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.723325950000000, 0.909790940000000, 0.943865910000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.276674050000000, 0.090209060000000, 0.056134090000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.766827340000000, 0.250000000000000, 0.940228140000000 ] mass: 150.360000 reduced_to: 6 - symbol: Sm # 7 coordinates: [ 0.258258370000000, 0.587029550000000, 0.441583300000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.258258370000000, 0.912970450000000, 0.441583300000000 ] mass: 150.360000 reduced_to: 8 - symbol: Sm # 9 coordinates: [ 0.276674050000000, 0.409790940000000, 0.056134090000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.761588180000000, 0.750000000000000, 0.562365940000000 ] mass: 150.360000 reduced_to: 10 - symbol: Sm # 11 coordinates: [ 0.233172660000000, 0.750000000000000, 0.059771860000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.741741630000000, 0.087029550000000, 0.558416700000000 ] mass: 150.360000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.102227990000000, 0.527610000000000, 0.794541120000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.897772010000000, 0.027610000000000, 0.205458880000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.897772010000000, 0.472390000000000, 0.205458880000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.102227990000000, 0.972390000000000, 0.794541120000000 ] mass: 63.546000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.891148130000000, 0.418683670000000, 0.910795050000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.108851870000000, 0.918683670000000, 0.089204950000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.116450020000000, 0.750000000000000, 0.402685620000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.572975730000000, 0.821999310000000, 0.252355940000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.108851870000000, 0.581316330000000, 0.089204950000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.587732130000000, 0.178665430000000, 0.252736750000000 ] mass: 78.960000 reduced_to: 22 - 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[ 14.094590380000000, 0.000000000000000, 0.001593660000000 ] # a - [ 0.000000000000000, 16.987142559999999, 0.000000000000000 ] # b - [ -0.078475210000000, 0.000000000000000, 7.805313760000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.119205910000000, 0.250000000000000, 0.437634060000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.619205910000000, 0.250000000000000, 0.437634060000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.370870815000000, 0.412970450000000, 0.558416700000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.870870815000000, 0.412970450000000, 0.558416700000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.361662975000000, 0.590209060000000, 0.943865910000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.861662975000000, 0.590209060000000, 0.943865910000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.361662975000000, 0.909790940000000, 0.943865910000000 ] mass: 150.360000 reduced_to: 7 - 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symbol: Sm # 17 coordinates: [ 0.138337025000000, 0.409790940000000, 0.056134090000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.638337025000000, 0.409790940000000, 0.056134090000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 19 coordinates: [ 0.380794090000000, 0.750000000000000, 0.562365940000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.880794090000000, 0.750000000000000, 0.562365940000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 21 coordinates: [ 0.116586330000000, 0.750000000000000, 0.059771860000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.616586330000000, 0.750000000000000, 0.059771860000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 23 coordinates: [ 0.370870815000000, 0.087029550000000, 0.558416700000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.870870815000000, 0.087029550000000, 0.558416700000000 ] mass: 150.360000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.051113995000000, 0.527610000000000, 0.794541120000000 ] mass: 63.546000 reduced_to: 25 - 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