# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33beb07d-8639-46a9-b4f7-41e932d1d4d6/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 Lu2MgSe4 / Fd-3m (227) / materials id 10191](https://mdr.nims.go.jp/datasets/8e977e94-fb3b-4b82-8dba-f0fa5774fc0f) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.683712495000000, 5.683712495000000 ] # a - [ 5.683712495000000, 0.000000000000000, 5.683712495000000 ] # b - [ 5.683712495000000, 5.683712495000000, 0.000000000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 - symbol: Se # 3 coordinates: [ 0.380960970000000, 0.857117090000000, 0.380960970000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.392882910000000, 0.869039030000000, 0.869039030000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.869039030000000, 0.392882910000000, 0.869039030000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.380960970000000, 0.380960970000000, 0.857117090000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.857117090000000, 0.380960970000000, 0.380960970000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.869039030000000, 0.869039030000000, 0.869039030000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.869039030000000, 0.869039030000000, 0.392882910000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.380960970000000, 0.380960970000000, 0.380960970000000 ] mass: 78.960000 - symbol: Lu # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 - symbol: Lu # 13 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ -0.087970670655818, 0.087970670655818, 0.087970670655818 ] # a* - [ 0.087970670655818, -0.087970670655818, 0.087970670655818 ] # b* - [ 0.087970670655818, 0.087970670655818, -0.087970670655818 ] # c*unit_cell: lattice: - [ 11.367424990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.367424990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.367424990000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - 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symbol: Lu # 45 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 46 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 47 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 48 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 49 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 50 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 51 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 52 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 53 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - 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