# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f108fb3-9b16-41a6-ae63-17a4415b4b8b/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 Li2CaSi / Fm-3m (225) / materials id 865965](https://mdr.nims.go.jp/datasets/b8316606-d5f8-4dc7-a17d-0537d5d8e13a) ## 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, 3.247712045000000, 3.247712045000000 ] # a - [ 3.247712045000000, 0.000000000000000, 3.247712045000000 ] # b - [ 3.247712045000000, 3.247712045000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.153954535707614, 0.153954535707614, 0.153954535707614 ] # a* - [ 0.153954535707614, -0.153954535707614, 0.153954535707614 ] # b* - [ 0.153954535707614, 0.153954535707614, -0.153954535707614 ] # c*unit_cell: lattice: - [ 6.495424090000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 6.495424090000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 6.495424090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13supercell: lattice: - [ 12.990848180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.990848180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.990848180000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 57 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 58 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 59 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 60 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 61 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 62 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - 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