# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7868565-3aee-42cc-811c-d05b8fa89660/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 Li3VS4 / P-43m (215) / materials id 760375](https://mdr.nims.go.jp/datasets/cc1a3e65-11b8-4171-a3a0-2d39f558a405) ## 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: "P-43m" number: 215 Hall_symbol: "P -4 2 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.882278490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.882278490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.882278490000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: V # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: S # 5 coordinates: [ 0.210512610000000, 0.210512610000000, 0.210512610000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.210512610000000, 0.789487390000000, 0.789487390000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.789487390000000, 0.210512610000000, 0.789487390000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.789487390000000, 0.789487390000000, 0.210512610000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.170002151666233, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: S # 7 coordinates: [ 0.789487390000000, 0.210512610000000, 0.789487390000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.789487390000000, 0.789487390000000, 0.210512610000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 11.764556980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.764556980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.764556980000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - 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