# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94100070-aaad-4b0c-8fab-cf1d73dd4072/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 TaSbRu / F-43m (216) / materials id 31454](https://mdr.nims.go.jp/datasets/ce9a43df-51a5-4fff-a022-10996b247cc6) ## 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: "F-43m" number: 216 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, 3.059796835000000, 3.059796835000000 ] # a - [ 3.059796835000000, 0.000000000000000, 3.059796835000000 ] # b - [ 3.059796835000000, 3.059796835000000, 0.000000000000000 ] # c points: - symbol: Ru # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ -0.163409542189424, 0.163409542189424, 0.163409542189424 ] # a* - [ 0.163409542189424, -0.163409542189424, 0.163409542189424 ] # b* - [ 0.163409542189424, 0.163409542189424, -0.163409542189424 ] # c*unit_cell: lattice: - [ 6.119593670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.119593670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.119593670000000 ] # c points: - symbol: Ru # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9supercell: lattice: - [ 12.239187340000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.239187340000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.239187340000001 ] # c points: - symbol: Ru # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 17 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 18 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 19 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 20 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - symbol: Ru # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 101.070000 reduced_to: 1 - 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symbol: Ta # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 65 - 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