# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/923a9960-bca7-4959-bf2c-1f31a6b69a10/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 CsAg3S2 / C2/m (12) / materials id 561902](https://mdr.nims.go.jp/datasets/070aa179-4ae0-484b-8186-199c1002926e) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.890945635000000, -2.117338570000000, -0.000400765000000 ] # a - [ 7.890945635000000, 2.117338570000000, -0.000400765000000 ] # b - [ -3.466756350000000, 0.000000000000000, 8.209651490000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.863611410000000, 0.863611410000000, 0.956466250000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.136388590000000, 0.136388590000000, 0.043533750000000 ] mass: 132.905452 - symbol: Ag # 3 coordinates: [ 0.941558620000000, 0.941558620000000, 0.598544580000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.058441380000000, 0.058441380000000, 0.401455420000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.592685990000000, 0.592685990000000, 0.643518830000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.407314010000000, 0.407314010000000, 0.356481170000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.311031690000000, 0.311031690000000, 0.580354990000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.688968310000000, 0.688968310000000, 0.419645010000000 ] mass: 107.868200 - symbol: S # 9 coordinates: [ 0.191357480000000, 0.191357480000000, 0.689186170000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.808642520000000, 0.808642520000000, 0.310813830000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.478111350000000, 0.478111350000000, 0.772303330000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.521888650000000, 0.521888650000000, 0.227696670000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.063365120820751, -0.236145511674120, 0.026757705274266 ] # a* - [ 0.063365120820751, 0.236145511674120, 0.026757705274266 ] # b* - [ 0.000006186504428, 0.000000000000000, 0.121810462761009 ] # c*unit_cell: lattice: - [ 15.781891269999999, 0.000000000000000, -0.000801530000000 ] # a - [ 0.000000000000000, 4.234677140000000, 0.000000000000000 ] # b - [ -3.466756350000000, 0.000000000000000, 8.209651490000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.363611410000000, 0.500000000000000, 0.956466250000000 ] mass: 132.905452 reduced_to: 1 - 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symbol: S # 20 coordinates: [ 0.021888650000000, 0.500000000000000, 0.227696670000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.691357480000000, 0.500000000000000, 0.689186170000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.808642520000000, 0.000000000000000, 0.310813830000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 23 coordinates: [ 0.978111350000000, 0.500000000000000, 0.772303330000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.521888650000000, 0.000000000000000, 0.227696670000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 15.781891269999999, 0.000000000000000, -0.000801530000000 ] # a - [ 0.000000000000000, 12.704031420000000, 0.000000000000000 ] # b - [ -6.933512700000000, 0.000000000000000, 16.419302980000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.363611410000000, 0.166666666666667, 0.478233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.363611410000000, 0.500000000000000, 0.478233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.363611410000000, 0.833333333333333, 0.478233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.363611410000000, 0.166666666666667, 0.978233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.363611410000000, 0.500000000000000, 0.978233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.363611410000000, 0.833333333333333, 0.978233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.136388590000000, 0.000000000000000, 0.021766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.136388590000000, 0.333333333333333, 0.021766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.136388590000000, 0.666666666666667, 0.021766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.136388590000000, 0.000000000000000, 0.521766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.136388590000000, 0.333333333333333, 0.521766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.136388590000000, 0.666666666666667, 0.521766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.863611410000000, 0.000000000000000, 0.478233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.863611410000000, 0.333333333333333, 0.478233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.863611410000000, 0.666666666666667, 0.478233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.863611410000000, 0.000000000000000, 0.978233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.863611410000000, 0.333333333333333, 0.978233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.863611410000000, 0.666666666666667, 0.978233125000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.636388590000000, 0.166666666666667, 0.021766875000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.636388590000000, 0.500000000000000, 0.021766875000000 ] mass: 132.905452 reduced_to: 7 - 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