# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a841c51d-2312-4cb8-ada8-2efe1e08b7ac/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 Al2CoOs / Fm-3m (225) / materials id 984352](https://mdr.nims.go.jp/datasets/918503f8-7c4d-4f30-96c4-15a482a83b1a) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.920295505000000, 2.920295505000000 ] # a - [ 2.920295505000000, 0.000000000000000, 2.920295505000000 ] # b - [ 2.920295505000000, 2.920295505000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Co # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.933195 - symbol: Os # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ -0.171215549640070, 0.171215549640070, 0.171215549640070 ] # a* - [ 0.171215549640070, -0.171215549640070, 0.171215549640070 ] # b* - [ 0.171215549640070, 0.171215549640070, -0.171215549640070 ] # c*unit_cell: lattice: - [ 5.840591010000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.840591010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.840591010000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Co # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.933195 reduced_to: 9 - symbol: Co # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.933195 reduced_to: 9 - symbol: Os # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 190.230000 reduced_to: 13 - symbol: Os # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 190.230000 reduced_to: 13supercell: lattice: - [ 11.681182020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.681182020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.681182020000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - 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