# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0adff324-6faf-41ab-be73-32defe795fdb/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 DyTlSe2 / R-3m (166) / materials id 568062](https://mdr.nims.go.jp/datasets/cee4f7cf-59d2-43cd-af1f-49589d8897d7) ## 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: - [ 2.048223103333335, 1.182542156666665, 7.603209053333326 ] # a - [ -2.048223096666665, 1.182542156666665, 7.603209053333326 ] # b - [ -0.000000006666665, -2.365084313333334, 7.603209053333326 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 204.383300 - symbol: Se # 3 coordinates: [ 0.263876700000000, 0.263876700000001, 0.263876700000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.736123300000000, 0.736123290000000, 0.736123300000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.244114032304391, 0.140939301752041, 0.043841137471710 ] # a* - [ -0.244114032304391, 0.140939303128252, 0.043841137471710 ] # b* - [ 0.000000000000000, -0.281878604880293, 0.043841137471710 ] # c*unit_cell: lattice: - [ 4.096446200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.048223090000000, 3.547626470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.809627160000002 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 162.500000 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: [ 0.000000000000000, 0.000000000000000, 0.263876700000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.069456630000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.597210030000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.402789970000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.930543370000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736123300000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 12.289338600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.144669270000000, 10.642879409999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.809627160000002 ] # c points: - symbol: Dy # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 13 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 14 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 15 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 16 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 17 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 18 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 19 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 20 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 21 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 22 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 23 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 24 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 25 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 26 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 27 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 162.500000 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 - symbol: Tl # 31 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 32 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 33 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 34 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 35 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 36 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 28 - 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symbol: Tl # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 204.383300 reduced_to: 28 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.263876700000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.069456630000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.597210030000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.402789970000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.930543370000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.736123300000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.736123300000000 ] mass: 78.960000 reduced_to: 64born_effective_charge:- # 1 (Dy) - [ 4.432281270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.432281270000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.660634750000000 ]- # 2 (Tl) - [ 1.738294380000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.738294370000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.277732850000000 ]- # 3 (Se) - [ -3.085287820000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.085287820000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.969183800000000 ]- # 4 (Se) - [ -3.085287820000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.085287820000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.969183800000000 ]dielectric_constant: - [ 8.871268920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.871268920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.206340000000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0721463600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0134779400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0132990800000000, 0.0000000000000000, 0.0000000000000000 ] - 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