# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad0b7679-daff-488e-9fad-016bd2ccbebe/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 Tl2TeS3 / Pnma (62) / materials id 17172](https://mdr.nims.go.jp/datasets/af86bebb-d2be-4002-8b6d-4640fe9439e9) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.742798660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.411913190000000, 0.000000000000000 ] # b - 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symbol: Tl # 126 coordinates: [ 0.836379305000000, 0.576456890000000, 0.728479223333333 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 127 coordinates: [ 0.413620695000000, 0.423543110000000, 0.228479223333333 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 128 coordinates: [ 0.913620695000000, 0.423543110000000, 0.228479223333333 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 129 coordinates: [ 0.413620695000000, 0.423543110000000, 0.561812556666667 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 130 coordinates: [ 0.913620695000000, 0.423543110000000, 0.561812556666667 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 131 coordinates: [ 0.413620695000000, 0.423543110000000, 0.895145890000000 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 132 coordinates: [ 0.913620695000000, 0.423543110000000, 0.895145890000000 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 133 coordinates: [ 0.086379305000000, 0.923543110000000, 0.104854110000000 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 134 coordinates: [ 0.586379305000000, 0.923543110000000, 0.104854110000000 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 135 coordinates: [ 0.086379305000000, 0.923543110000000, 0.438187443333333 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 136 coordinates: [ 0.586379305000000, 0.923543110000000, 0.438187443333333 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 137 coordinates: [ 0.086379305000000, 0.923543110000000, 0.771520776666667 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 138 coordinates: [ 0.586379305000000, 0.923543110000000, 0.771520776666667 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 139 coordinates: [ 0.163620695000000, 0.076456890000000, 0.271520776666667 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 140 coordinates: [ 0.663620695000000, 0.076456890000000, 0.271520776666667 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 141 coordinates: [ 0.163620695000000, 0.076456890000000, 0.604854110000000 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 142 coordinates: [ 0.663620695000000, 0.076456890000000, 0.604854110000000 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 143 coordinates: [ 0.163620695000000, 0.076456890000000, 0.938187443333333 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 144 coordinates: [ 0.663620695000000, 0.076456890000000, 0.938187443333333 ] mass: 204.383300 reduced_to: 139born_effective_charge:- # 1 (S) - [ -3.438158750000000, 0.506454270000000, 0.142363760000000 ] - [ 0.158349490000000, -3.185858720000000, -0.498323100000000 ] - [ 0.283450520000000, -0.942587980000000, -2.442737510000000 ]- # 2 (S) - [ -3.438158750000000, 0.506454270000000, -0.142363760000000 ] - [ 0.158349490000000, -3.185858720000000, 0.498323100000000 ] - [ -0.283450520000000, 0.942587980000000, -2.442737510000000 ]- # 3 (S) - [ -3.438158750000000, -0.506454270000000, -0.142363760000000 ] - [ -0.158349490000000, -3.185858720000000, -0.498323100000000 ] - [ -0.283450520000000, -0.942587980000000, -2.442737510000000 ]- # 4 (S) - [ -3.438158750000000, -0.506454270000000, 0.142363760000000 ] - [ -0.158349490000000, -3.185858720000000, 0.498323100000000 ] - [ 0.283450520000000, 0.942587980000000, -2.442737510000000 ]- # 5 (S) - [ -3.438158750000000, 0.506454270000000, 0.142363760000000 ] - [ 0.158349490000000, -3.185858720000000, -0.498323100000000 ] - [ 0.283450520000000, -0.942587980000000, -2.442737510000000 ]- # 6 (S) - [ -3.438158750000000, 0.506454270000000, -0.142363760000000 ] - [ 0.158349490000000, -3.185858720000000, 0.498323100000000 ] - [ -0.283450520000000, 0.942587980000000, -2.442737510000000 ]- # 7 (S) - [ -3.438158750000000, -0.506454270000000, -0.142363760000000 ] - [ -0.158349490000000, -3.185858720000000, -0.498323100000000 ] - [ -0.283450520000000, -0.942587980000000, -2.442737510000000 ]- # 8 (S) - [ -1.803755040000000, 0.000000000000000, 0.862191320000000 ] - [ 0.000000000000000, -2.870194750000000, 0.000000000000000 ] - [ 0.223455750000000, 0.000000000000000, -2.623361540000000 ]- # 9 (S) - [ -1.803755040000000, 0.000000000000000, 0.862191320000000 ] - [ 0.000000000000000, -2.870194750000000, 0.000000000000000 ] - [ 0.223455750000000, 0.000000000000000, -2.623361540000000 ]- # 10 (S) - [ -1.803755040000000, 0.000000000000000, -0.862191320000000 ] - [ 0.000000000000000, -2.870194750000000, 0.000000000000000 ] - [ -0.223455750000000, 0.000000000000000, -2.623361540000000 ]- # 11 (S) - [ -1.803755040000000, 0.000000000000000, -0.862191320000000 ] - [ 0.000000000000000, -2.870194750000000, 0.000000000000000 ] - [ -0.223455750000000, 0.000000000000000, -2.623361540000000 ]- # 12 (S) - [ -3.438158750000000, -0.506454270000000, 0.142363760000000 ] - [ -0.158349490000000, -3.185858720000000, 0.498323100000000 ] - [ 0.283450520000000, 0.942587980000000, -2.442737510000000 ]- # 13 (Te) - [ 5.302703700000000, 0.000000000000000, -1.037316450000000 ] - [ 0.000000000000000, 4.111051520000000, 0.000000000000000 ] - [ -1.371671010000000, 0.000000000000000, 2.817478530000000 ]- # 14 (Te) - [ 5.302703700000000, 0.000000000000000, 1.037316450000000 ] - [ 0.000000000000000, 4.111051520000000, 0.000000000000000 ] - [ 1.371671010000000, 0.000000000000000, 2.817478530000000 ]- # 15 (Te) - [ 5.302703700000000, 0.000000000000000, 1.037316450000000 ] - [ 0.000000000000000, 4.111051520000000, 0.000000000000000 ] - [ 1.371671010000000, 0.000000000000000, 2.817478530000000 ]- # 16 (Te) - [ 5.302703700000000, 0.000000000000000, -1.037316450000000 ] - [ 0.000000000000000, 4.111051520000000, 0.000000000000000 ] - [ -1.371671010000000, 0.000000000000000, 2.817478530000000 ]- # 17 (Tl) - [ 1.688684420000000, -0.173111610000000, 0.178458150000000 ] - [ 0.013570190000000, 2.565430330000000, 0.061057630000000 ] - [ 0.005211170000000, -0.007974170000000, 2.345679010000000 ]- # 18 (Tl) - [ 1.688684420000000, 0.173111610000000, 0.178458150000000 ] - [ -0.013570190000000, 2.565430330000000, -0.061057630000000 ] - [ 0.005211170000000, 0.007974170000000, 2.345679010000000 ]- # 19 (Tl) - [ 1.688684420000000, 0.173111610000000, -0.178458150000000 ] - [ -0.013570190000000, 2.565430330000000, 0.061057630000000 ] - [ -0.005211170000000, -0.007974170000000, 2.345679010000000 ]- # 20 (Tl) - [ 1.688684420000000, -0.173111610000000, -0.178458150000000 ] - [ 0.013570190000000, 2.565430330000000, -0.061057630000000 ] - [ -0.005211170000000, 0.007974170000000, 2.345679010000000 ]- # 21 (Tl) - [ 1.688684420000000, 0.173111610000000, -0.178458150000000 ] - [ -0.013570190000000, 2.565430330000000, 0.061057630000000 ] - [ -0.005211170000000, -0.007974170000000, 2.345679010000000 ]- # 22 (Tl) - [ 1.688684420000000, 0.173111610000000, 0.178458150000000 ] - [ -0.013570190000000, 2.565430330000000, -0.061057630000000 ] - [ 0.005211170000000, 0.007974170000000, 2.345679010000000 ]- # 23 (Tl) - [ 1.688684420000000, -0.173111610000000, 0.178458150000000 ] - [ 0.013570190000000, 2.565430330000000, 0.061057630000000 ] - [ 0.005211170000000, -0.007974170000000, 2.345679010000000 ]- # 24 (Tl) - [ 1.688684420000000, -0.173111610000000, -0.178458150000000 ] - 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