# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6d46c63-1a9e-4736-9ec1-5f46eddaa19a/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 TlGaTe2 / I4/mcm (140) / materials id 3785](https://mdr.nims.go.jp/datasets/bb571952-f031-4890-8a1b-a4a56ea706b4) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"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: - [ -4.177622765000000, 4.177622765000000, 3.378464400000000 ] # a - [ 4.177622765000000, -4.177622765000000, 3.378464400000000 ] # b - [ 4.177622765000000, 4.177622765000000, -3.378464400000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Te # 3 coordinates: [ 0.326907710000000, 0.826907710000000, 0.153815420000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.826907710000000, 0.673092290000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.173092290000000, 0.326907710000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.673092290000000, 0.173092290000000, 0.846184580000000 ] mass: 127.600000 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.119685291881542, 0.147996231660751 ] # a* - [ 0.119685291881542, 0.000000000000000, 0.147996231660751 ] # b* - [ 0.119685291881542, 0.119685291881542, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.355245529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.355245529999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.756928800000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.826907710000000, 0.326907710000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - 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symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 14supercell: lattice: - [ 16.710491059999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.710491059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.513857600000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 1 - 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symbol: Te # 33 coordinates: [ 0.413453855000000, 0.163453855000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.913453855000000, 0.163453855000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.413453855000000, 0.663453855000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.913453855000000, 0.663453855000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.413453855000000, 0.163453855000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.913453855000000, 0.163453855000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.413453855000000, 0.663453855000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.913453855000000, 0.663453855000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.086546145000000, 0.163453855000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 41 - 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symbol: Te # 96 coordinates: [ 0.836546145000000, 0.586546145000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Tl # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 105born_effective_charge:- # 1 (Ga) - [ 2.481152350000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.481152350000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.002614930000000 ]- # 2 (Ga) - [ 2.481152350000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.481152350000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.002614930000000 ]- # 3 (Te) - [ -2.644384330000000, -0.484069200000000, -0.000000000000000 ] - [ -0.484069200000000, -2.644384330000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.184374580000000 ]- # 4 (Te) - [ -2.644384330000000, 0.484069200000000, -0.000000000000000 ] - [ 0.484069200000000, -2.644384330000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -3.184374580000000 ]- # 5 (Te) - [ -2.644384330000000, 0.484069200000000, -0.000000000000000 ] - [ 0.484069200000000, -2.644384330000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -3.184374580000000 ]- # 6 (Te) - [ -2.644384330000000, -0.484069200000000, -0.000000000000000 ] - [ -0.484069200000000, -2.644384330000000, -0.000000000000000 ] - 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