# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13d83387-9942-4cc3-8b3c-11cb769bbfcc/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 TiNiSn / F-43m (216) / materials id 924130](https://mdr.nims.go.jp/datasets/1c283450-2280-41cc-bc00-8ee8dc747e69) ## 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, 2.932936435000000, 2.932936435000000 ] # a - [ 2.932936435000000, 0.000000000000000, 2.932936435000000 ] # b - [ 2.932936435000000, 2.932936435000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ni # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 58.693400 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ -0.170477612140953, 0.170477612140953, 0.170477612140953 ] # a* - [ 0.170477612140953, -0.170477612140953, 0.170477612140953 ] # b* - [ 0.170477612140953, 0.170477612140953, -0.170477612140953 ] # c*unit_cell: lattice: - [ 5.865872870000000, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.865872870000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.865872870000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ni # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9supercell: lattice: - [ 11.731745739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.731745739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.731745739999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - 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symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 65 - 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