# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b873852d-4cca-46fd-beb6-fa467bf66de7/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 Cs2TiS3 / Cmcm (63) / materials id 3247](https://mdr.nims.go.jp/datasets/f1a196a1-2c4e-4f6e-9f8e-007a1ddd6622) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.225514340000000, -4.477654870000000, 0.000000000000000 ] # a - [ 6.225514340000000, 4.477654870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.465939210000000 ] # c points: - symbol: S # 1 coordinates: [ 0.371020860000000, 0.371020860000000, 0.500000000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.628979140000000, 0.628979140000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.827251840000000, 0.172748160000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.172748160000000, 0.827251840000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.371020860000000, 0.371020860000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.628979140000000, 0.628979140000000, 0.500000000000000 ] mass: 32.065000 - symbol: Ti # 7 coordinates: [ 0.578980600000000, 0.421019400000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.421019400000000, 0.578980600000000, 0.250000000000000 ] mass: 47.867000 - symbol: Cs # 9 coordinates: [ 0.683068950000000, 0.006301750000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.316931050000000, 0.993698250000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.006301750000000, 0.683068950000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.993698250000000, 0.316931050000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.080314649150740, -0.111665596057876, 0.000000000000000 ] # a* - [ 0.080314649150740, 0.111665596057876, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154656573085846 ] # c*unit_cell: lattice: - [ 12.451028680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.955309740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.465939210000000 ] # c points: - symbol: S # 1 coordinates: [ 0.871020860000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Cs # 20 coordinates: [ 0.155314650000000, 0.161616400000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.344685350000000, 0.661616400000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.655314650000000, 0.338383600000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 23 coordinates: [ 0.344685350000000, 0.338383600000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.655314650000000, 0.661616400000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 20supercell: lattice: - [ 12.451028680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.910619480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.931878420000000 ] # c points: - symbol: S # 1 coordinates: [ 0.871020860000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.871020860000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - 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