# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ed2d174-2c4b-4fda-a836-bfa9323f2c91/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 HoTlSe2 / R-3m (166) / materials id 569178](https://mdr.nims.go.jp/datasets/2d48f507-3a60-46a2-a474-86d8ee8a94b1) ## 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: - [ 2.039788443333336, 1.177672406666666, 7.606680403333325 ] # a - [ -2.039788446666665, 1.177672406666666, 7.606680403333325 ] # b - [ 0.000000003333335, -2.355344813333335, 7.606680403333325 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 204.383300 - symbol: Se # 3 coordinates: [ 0.735800100000000, 0.735800090000000, 0.735800100000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.264199900000000, 0.264199900000001, 0.264199900000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.245123459359532, 0.141522095730294, 0.043821130330027 ] # a* - [ -0.245123459359532, 0.141522095036486, 0.043821130330027 ] # b* - [ 0.000000000000000, -0.283044190766780, 0.043821130330027 ] # c*unit_cell: lattice: - [ 4.079576890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.039788450000000, 3.533017220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.820041209999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 4 - symbol: Tl # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 204.383300 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.069133430000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264199900000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402466760000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597533240000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735800100000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.930866570000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 12.238730670000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.119365350000001, 10.599051660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.820041209999999 ] # c points: - symbol: Ho # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 164.930320 reduced_to: 1 - symbol: Tl # 28 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 29 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 30 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - 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symbol: Se # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.069133430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.069133430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.069133430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.069133430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.069133430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.069133430000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.264199900000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.402466760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.402466760000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.402466760000000 ] mass: 78.960000 reduced_to: 55 - 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symbol: Se # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.930866570000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.930866570000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.930866570000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.930866570000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.930866570000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.930866570000000 ] mass: 78.960000 reduced_to: 64born_effective_charge:- # 1 (Ho) - [ 4.415909610000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.415909610000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.660449450000000 ]- # 2 (Tl) - [ 1.737637340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.737637340000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.291721230000000 ]- # 3 (Se) - [ -3.076773470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.076773470000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.976085340000000 ]- # 4 (Se) - [ -3.076773470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.076773470000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.976085340000000 ]dielectric_constant: - [ 8.839889449999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.839889449999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.227461659999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0721847000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0133228000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0131292900000000, 0.0000000000000000, 0.0000000000000000 ] - 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