# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/48ee0ecb-4ee4-4dc2-8a96-6e9cb9c25194/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 TiSnPt / F-43m (216) / materials id 30847](https://mdr.nims.go.jp/datasets/2c0b81d4-21bb-4040-a15b-49666652e8f3) ## 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, 3.072952705000000, 3.072952705000000 ] # a - [ 3.072952705000000, 0.000000000000000, 3.072952705000000 ] # b - [ 3.072952705000000, 3.072952705000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Pt # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.162709956188538, 0.162709956188538, 0.162709956188538 ] # a* - [ 0.162709956188538, -0.162709956188538, 0.162709956188538 ] # b* - [ 0.162709956188538, 0.162709956188538, -0.162709956188538 ] # c*unit_cell: lattice: - [ 6.145905410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.145905410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.145905410000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Pt # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 12.291810820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.291810820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.291810820000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - 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