# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fd8db09-cf1c-4f68-a9cc-c6ae47ee38df/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 TiSnPd / F-43m (216) / materials id 961682](https://mdr.nims.go.jp/datasets/2e50a29e-6326-40bf-991f-2429f40ae370) ## 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: - 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symbol: Pd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9supercell: lattice: - [ 12.238175540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.238175540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.238175540000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 1 - 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