# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2e2f195-ce76-4e04-8437-5e396f9b17f6/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 ScTlSe2 / R-3m (166) / materials id 13313](https://mdr.nims.go.jp/datasets/aa70db9c-b2f2-4bcc-8168-0482112235a6) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.947859660000002, 1.124597296666666, 7.567663629999991 ] # a - [ -1.947859659999998, 1.124597296666666, 7.567663629999991 ] # b - [ 0.000000000000002, -2.249194593333335, 7.567663629999991 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Se # 2 coordinates: [ 0.732881780000000, 0.732881770000000, 0.732881780000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.267118220000000, 0.267118220000001, 0.267118220000000 ] mass: 78.960000 - symbol: Tl # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.256692004186790, 0.148201198029437, 0.044047059915814 ] # a* - [ -0.256692004186790, 0.148201198029437, 0.044047059915814 ] # b* - [ 0.000000000000000, -0.296402396058875, 0.044047059915814 ] # c*unit_cell: lattice: - [ 3.895719320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.947859660000000, 3.373791890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.702990889999999 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 44.955912 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066215110000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267118220000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399548440000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600451560000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732881780000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.933784890000000 ] mass: 78.960000 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 10 - symbol: Tl # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 10 - symbol: Tl # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 10supercell: lattice: - [ 11.687157960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.843578980000000, 10.121375670000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.702990889999999 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 1 - 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symbol: Tl # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 82 - symbol: Tl # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 82born_effective_charge:- # 1 (Sc) - [ 4.767115090000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.767115090000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.427594190000000 ]- # 2 (Se) - [ -3.264895090000000, 0.000000000000000, 0.000000000000000 ] - 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