# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84d81882-cdad-4ce4-8d6e-23a28770417b/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 Ga2TeO6 / P4_2/mnm (136) / materials id 28931](https://mdr.nims.go.jp/datasets/372272f1-d2ad-47cc-aa82-10906bbd81fc) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.569391380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.569391380000000, 0.000000000000000 ] # b - 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symbol: Te # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137born_effective_charge:- # 1 (O) - [ -1.865779790000000, -0.606239010000000, -0.154449580000000 ] - [ -0.606239010000000, -1.865779790000000, -0.154449580000000 ] - [ -0.080071790000000, -0.080071790000000, -2.246777140000000 ]- # 2 (O) - [ -1.865779790000000, -0.606239010000000, 0.154449580000000 ] - [ -0.606239010000000, -1.865779790000000, 0.154449580000000 ] - [ 0.080071790000000, 0.080071790000000, -2.246777140000000 ]- # 3 (O) - [ -1.865779790000000, -0.606239010000000, 0.154449580000000 ] - [ -0.606239010000000, -1.865779790000000, 0.154449580000000 ] - [ 0.080071790000000, 0.080071790000000, -2.246777140000000 ]- # 4 (O) - [ -1.865779790000000, 0.606239010000000, -0.154449580000000 ] - [ 0.606239010000000, -1.865779790000000, 0.154449580000000 ] - [ -0.080071790000000, 0.080071790000000, -2.246777140000000 ]- # 5 (O) - [ -1.865779790000000, 0.606239010000000, 0.154449580000000 ] - [ 0.606239010000000, -1.865779790000000, -0.154449580000000 ] - [ 0.080071790000000, -0.080071790000000, -2.246777140000000 ]- # 6 (O) - [ -1.865779790000000, 0.606239010000000, -0.154449580000000 ] - [ 0.606239010000000, -1.865779790000000, 0.154449580000000 ] - [ -0.080071790000000, 0.080071790000000, -2.246777140000000 ]- # 7 (O) - [ -2.211279700000000, 0.962707450000000, 0.000000000000000 ] - [ 0.962707450000000, -2.211279700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.923719850000000 ]- # 8 (O) - [ -2.211279700000000, -0.962707450000000, 0.000000000000000 ] - [ -0.962707450000000, -2.211279700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.923719850000000 ]- # 9 (O) - [ -2.211279700000000, -0.962707450000000, 0.000000000000000 ] - [ -0.962707450000000, -2.211279700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.923719850000000 ]- # 10 (O) - [ -2.211279700000000, 0.962707450000000, 0.000000000000000 ] - [ 0.962707450000000, -2.211279700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.923719850000000 ]- # 11 (O) - [ -1.865779790000000, -0.606239010000000, -0.154449580000000 ] - [ -0.606239010000000, -1.865779790000000, -0.154449580000000 ] - [ -0.080071790000000, -0.080071790000000, -2.246777140000000 ]- # 12 (O) - [ -1.865779790000000, 0.606239010000000, 0.154449580000000 ] - [ 0.606239010000000, -1.865779790000000, -0.154449580000000 ] - [ 0.080071790000000, -0.080071790000000, -2.246777140000000 ]- # 13 (Ga) - [ 3.389642270000000, -0.419520970000000, 0.000000000000000 ] - [ -0.419520980000000, 3.389642270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.714330540000001 ]- # 14 (Ga) - [ 3.389642270000000, 0.419520980000000, 0.000000000000000 ] - [ 0.419520970000000, 3.389642270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.714330540000001 ]- # 15 (Ga) - [ 3.389642270000000, 0.419520980000000, 0.000000000000000 ] - [ 0.419520970000000, 3.389642270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.714330540000001 ]- # 16 (Ga) - [ 3.389642270000000, -0.419520970000000, 0.000000000000000 ] - [ -0.419520980000000, 3.389642270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.714330540000001 ]- # 17 (Te) - [ 5.106394030000000, 0.742891990000000, 0.000000000000000 ] - [ 0.742891990000000, 5.106394030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.405887180000000 ]- # 18 (Te) - 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