# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2b8c6fc-69d8-4041-8b5d-063bcff18bf3/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 GeAsSe / Pnna (52) / materials id 29249](https://mdr.nims.go.jp/datasets/0dc41074-af69-4c85-a57b-e359d970897d) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.089676169999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.144915770000001, 0.000000000000000 ] # b - 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symbol: Se # 129 coordinates: [ 0.692628076666667, 0.170656280000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.025961410000000, 0.670656280000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.359294743333333, 0.670656280000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.692628076666667, 0.670656280000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.140705256666667, 0.329343720000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.474038590000000, 0.329343720000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.807371923333333, 0.329343720000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.140705256666667, 0.829343720000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.474038590000000, 0.829343720000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.807371923333333, 0.829343720000000, 0.605701570000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.140705256666667, 0.420656280000000, 0.894298430000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.474038590000000, 0.420656280000000, 0.894298430000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.807371923333333, 0.420656280000000, 0.894298430000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.140705256666667, 0.920656280000000, 0.894298430000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.474038590000000, 0.920656280000000, 0.894298430000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.807371923333333, 0.920656280000000, 0.894298430000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (Ge) - [ 2.850951270000000, -0.178237910000000, 0.000000000000000 ] - [ -0.594896190000000, 2.289570170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.093102520000000 ]- # 2 (Ge) - [ 2.850951270000000, 0.178237910000000, 0.000000000000000 ] - [ 0.594896190000000, 2.289570170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.093102520000000 ]- # 3 (Ge) - [ 2.850951270000000, -0.178237910000000, 0.000000000000000 ] - [ -0.594896190000000, 2.289570170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.093102520000000 ]- # 4 (Ge) - [ 2.850951270000000, 0.178237910000000, 0.000000000000000 ] - [ 0.594896190000000, 2.289570170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.093102520000000 ]- # 5 (Ge) - [ 1.986673250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.611427460000000, 0.088147510000000 ] - [ 0.000000000000000, -0.028253340000000, 1.036451070000000 ]- # 6 (Ge) - [ 1.986673250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.611427460000000, -0.088147510000000 ] - [ 0.000000000000000, 0.028253340000000, 1.036451070000000 ]- # 7 (Ge) - [ 1.986673250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.611427460000000, 0.088147510000000 ] - [ 0.000000000000000, -0.028253340000000, 1.036451070000000 ]- # 8 (Ge) - [ 1.986673250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.611427460000000, -0.088147510000000 ] - [ 0.000000000000000, 0.028253340000000, 1.036451070000000 ]- # 9 (As) - [ -0.655406220000000, 0.694614620000000, 0.117989790000000 ] - [ 0.388357430000000, -0.593484870000000, -0.067857410000000 ] - [ 0.344623490000000, 0.237247270000000, 0.033389450000000 ]- # 10 (As) - [ -0.655406220000000, -0.694614620000000, -0.117989790000000 ] - [ -0.388357430000000, -0.593484870000000, -0.067857410000000 ] - [ -0.344623490000000, 0.237247270000000, 0.033389450000000 ]- # 11 (As) - [ -0.655406220000000, -0.694614620000000, 0.117989790000000 ] - [ -0.388357430000000, -0.593484870000000, 0.067857410000000 ] - [ 0.344623490000000, -0.237247270000000, 0.033389450000000 ]- # 12 (As) - [ -0.655406220000000, 0.694614620000000, -0.117989790000000 ] - [ 0.388357430000000, -0.593484870000000, 0.067857410000000 ] - [ -0.344623490000000, -0.237247270000000, 0.033389450000000 ]- # 13 (As) - [ -0.655406220000000, 0.694614620000000, 0.117989790000000 ] - [ 0.388357430000000, -0.593484870000000, -0.067857410000000 ] - [ 0.344623490000000, 0.237247270000000, 0.033389450000000 ]- # 14 (As) - [ -0.655406220000000, -0.694614620000000, -0.117989790000000 ] - [ -0.388357430000000, -0.593484870000000, -0.067857410000000 ] - [ -0.344623490000000, 0.237247270000000, 0.033389450000000 ]- # 15 (As) - [ -0.655406220000000, -0.694614620000000, 0.117989790000000 ] - [ -0.388357430000000, -0.593484870000000, 0.067857410000000 ] - [ 0.344623490000000, -0.237247270000000, 0.033389450000000 ]- # 16 (As) - [ -0.655406220000000, 0.694614620000000, -0.117989790000000 ] - [ 0.388357430000000, -0.593484870000000, 0.067857410000000 ] - [ -0.344623490000000, -0.237247270000000, 0.033389450000000 ]- # 17 (Se) - [ -1.763406040000000, 0.370654440000000, 0.069394440000000 ] - [ 0.342160000000000, -1.857013940000000, -0.376590100000000 ] - [ 0.007011020000000, -0.277393200000000, -1.098166250000000 ]- # 18 (Se) - [ -1.763406040000000, -0.370654440000000, -0.069394440000000 ] - [ -0.342160000000000, -1.857013940000000, -0.376590100000000 ] - [ -0.007011020000000, -0.277393200000000, -1.098166250000000 ]- # 19 (Se) - [ -1.763406040000000, -0.370654440000000, 0.069394440000000 ] - [ -0.342160000000000, -1.857013940000000, 0.376590100000000 ] - [ 0.007011020000000, 0.277393200000000, -1.098166250000000 ]- # 20 (Se) - [ -1.763406040000000, 0.370654440000000, -0.069394440000000 ] - [ 0.342160000000000, -1.857013940000000, 0.376590100000000 ] - [ -0.007011020000000, 0.277393200000000, -1.098166250000000 ]- # 21 (Se) - [ -1.763406040000000, 0.370654440000000, 0.069394440000000 ] - [ 0.342160000000000, -1.857013940000000, -0.376590100000000 ] - [ 0.007011020000000, -0.277393200000000, -1.098166250000000 ]- # 22 (Se) - 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