# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ebc93d3-b63a-40b6-9c9d-13ea9b006714/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 TaTl3Se4 / I-43m (217) / materials id 10644](https://mdr.nims.go.jp/datasets/6fdc1a90-af3a-435c-b423-abc53be3440e) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.891792705000000, 3.891792705000000, 3.891792705000000 ] # a - [ 3.891792705000000, -3.891792705000000, 3.891792705000000 ] # b - [ 3.891792705000000, 3.891792705000000, -3.891792705000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355718560000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.355718560000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.355718560000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.644281440000000, 0.644281440000000, 0.644281440000000 ] mass: 78.960000 - symbol: Ta # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 - symbol: Tl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.128475496487165, 0.128475496487165 ] # a* - [ 0.128475496487165, 0.000000000000000, 0.128475496487165 ] # b* - [ 0.128475496487165, 0.128475496487165, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.783585410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.783585410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.783585410000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.177859280000000, 0.177859280000000, 0.822140720000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.322140720000000, 0.677859280000000, 0.677859280000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.177859280000000, 0.822140720000000, 0.177859280000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.322140720000000, 0.322140720000000, 0.322140720000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.677859280000000, 0.677859280000000, 0.322140720000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.822140720000000, 0.177859280000000, 0.177859280000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.677859280000000, 0.322140720000000, 0.677859280000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.822140720000000, 0.822140720000000, 0.822140720000000 ] mass: 78.960000 reduced_to: 4 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 11 - symbol: Tl # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 12 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 11 - symbol: Tl # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 12 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 13supercell: lattice: - [ 15.567170819999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.567170819999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.567170819999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.088929640000000, 0.088929640000000, 0.411070360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.588929640000000, 0.088929640000000, 0.411070360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.088929640000000, 0.588929640000000, 0.411070360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.588929640000000, 0.588929640000000, 0.411070360000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.088929640000000, 0.088929640000000, 0.911070360000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 60 coordinates: [ 0.911070360000000, 0.911070360000000, 0.411070360000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.411070360000000, 0.411070360000000, 0.911070360000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.911070360000000, 0.411070360000000, 0.911070360000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.411070360000000, 0.911070360000000, 0.911070360000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.911070360000000, 0.911070360000000, 0.911070360000000 ] mass: 78.960000 reduced_to: 25 - symbol: Ta # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 65 - 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symbol: Ta # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Ta # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 65 - symbol: Tl # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 97born_effective_charge:- # 1 (Se) - [ -2.018110840000000, -0.521208190000000, 0.521208190000000 ] - [ -0.521208190000000, -2.018110840000000, 0.521208190000000 ] - [ 0.521208190000000, 0.521208190000000, -2.018110840000000 ]- # 2 (Se) - [ -2.018110840000000, 0.521208190000000, 0.521208190000000 ] - 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