# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01c193f7-a3e5-48f3-8f4e-9f6333100017/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 RbHoSe2 / R-3m (166) / materials id 10783](https://mdr.nims.go.jp/datasets/052e640e-7caf-4c8d-a021-2b3cef7b28dd) ## 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: - [ 2.078148946666669, 1.199819849999999, 7.881035813333326 ] # a - [ -2.078148943333331, 1.199819849999999, 7.881035813333326 ] # b - [ -0.000000003333331, -2.399639700000001, 7.881035813333326 ] # c points: - symbol: Se # 1 coordinates: [ 0.231777660000000, 0.231777660000001, 0.231777660000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.768222340000000, 0.768222330000000, 0.768222340000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Ho # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.240598731483128, 0.138909742379799, 0.042295624741280 ] # a* - [ -0.240598731483128, 0.138909743048229, 0.042295624741280 ] # b* - [ -0.000000000000000, -0.277819485428028, 0.042295624741280 ] # c*unit_cell: lattice: - [ 4.156297890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.078148940000000, 3.599459550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.643107440000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101555670000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.565111000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.434889000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898444330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768222340000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 7 - symbol: Ho # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 164.930320 reduced_to: 10supercell: lattice: - [ 12.468893670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.234446820000000, 10.798378650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.643107440000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.231777660000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.101555670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.101555670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.101555670000000 ] mass: 78.960000 reduced_to: 10 - 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symbol: Rb # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Ho # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 164.930320 reduced_to: 82 - symbol: Ho # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 164.930320 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.793001650000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.793001650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.845722970000000 ]- # 2 (Se) - [ -2.793001650000000, -0.000000000000000, -0.000000000000000 ] - 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