# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ee8d35b-c556-4e4d-8c52-86454357c7b4/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 LiNb3Cl8 / Cmce (64) / materials id 28463](https://mdr.nims.go.jp/datasets/ddf795e9-bfcf-4f02-97b3-fb9bd9cfeeb5) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Nb # 96 coordinates: [ 0.000000000000000, 0.407894170000000, 0.877379600000000 ] mass: 92.906380 reduced_to: 84supercell: lattice: - [ 12.804709530000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.208414879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.393012620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.917159400000000, 0.586642350000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.582840600000000, 0.086642350000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.082840600000000, 0.413357650000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.417159400000000, 0.913357650000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.417159400000000, 0.586642350000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.082840600000000, 0.086642350000000 ] mass: 6.941000 reduced_to: 2 - 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