# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0273156-56ca-4738-92e2-9d2930f8d6be/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 Na2GeS3 / P2_1/c (14) / materials id 4068](https://mdr.nims.go.jp/datasets/f4769e0f-70a7-4af4-93d5-0c9a03767825) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.779822920000000, 0.000000000000000, 0.013823640000000 ] # a - [ 0.000000000000000, 15.391938200000000, 0.000000000000000 ] # b - 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symbol: S # 120 coordinates: [ 0.983878175000000, 0.192964890000000, 0.899777853333333 ] mass: 32.065000 reduced_to: 115 - symbol: Ge # 121 coordinates: [ 0.021795675000000, 0.329358210000000, 0.284136003333333 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 122 coordinates: [ 0.521795675000000, 0.329358210000000, 0.284136003333333 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 123 coordinates: [ 0.021795675000000, 0.329358210000000, 0.617469336666667 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 124 coordinates: [ 0.521795675000000, 0.329358210000000, 0.617469336666667 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 125 coordinates: [ 0.021795675000000, 0.329358210000000, 0.950802670000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 126 coordinates: [ 0.521795675000000, 0.329358210000000, 0.950802670000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 127 coordinates: [ 0.478204325000000, 0.829358210000000, 0.215863996666667 ] mass: 72.640000 reduced_to: 127 - symbol: Ge # 128 coordinates: [ 0.978204325000000, 0.829358210000000, 0.215863996666667 ] mass: 72.640000 reduced_to: 127 - symbol: Ge # 129 coordinates: [ 0.478204325000000, 0.829358210000000, 0.549197330000000 ] mass: 72.640000 reduced_to: 127 - symbol: Ge # 130 coordinates: [ 0.978204325000000, 0.829358210000000, 0.549197330000000 ] mass: 72.640000 reduced_to: 127 - symbol: Ge # 131 coordinates: [ 0.478204325000000, 0.829358210000000, 0.882530663333333 ] mass: 72.640000 reduced_to: 127 - symbol: Ge # 132 coordinates: [ 0.978204325000000, 0.829358210000000, 0.882530663333333 ] mass: 72.640000 reduced_to: 127 - symbol: Ge # 133 coordinates: [ 0.478204325000000, 0.670641790000000, 0.049197330000000 ] mass: 72.640000 reduced_to: 133 - symbol: Ge # 134 coordinates: [ 0.978204325000000, 0.670641790000000, 0.049197330000000 ] mass: 72.640000 reduced_to: 133 - symbol: Ge # 135 coordinates: [ 0.478204325000000, 0.670641790000000, 0.382530663333333 ] mass: 72.640000 reduced_to: 133 - symbol: Ge # 136 coordinates: [ 0.978204325000000, 0.670641790000000, 0.382530663333333 ] mass: 72.640000 reduced_to: 133 - symbol: Ge # 137 coordinates: [ 0.478204325000000, 0.670641790000000, 0.715863996666667 ] mass: 72.640000 reduced_to: 133 - symbol: Ge # 138 coordinates: [ 0.978204325000000, 0.670641790000000, 0.715863996666667 ] mass: 72.640000 reduced_to: 133 - symbol: Ge # 139 coordinates: [ 0.021795675000000, 0.170641790000000, 0.117469336666667 ] mass: 72.640000 reduced_to: 139 - symbol: Ge # 140 coordinates: [ 0.521795675000000, 0.170641790000000, 0.117469336666667 ] mass: 72.640000 reduced_to: 139 - symbol: Ge # 141 coordinates: [ 0.021795675000000, 0.170641790000000, 0.450802670000000 ] mass: 72.640000 reduced_to: 139 - symbol: Ge # 142 coordinates: [ 0.521795675000000, 0.170641790000000, 0.450802670000000 ] mass: 72.640000 reduced_to: 139 - symbol: Ge # 143 coordinates: [ 0.021795675000000, 0.170641790000000, 0.784136003333333 ] mass: 72.640000 reduced_to: 139 - symbol: Ge # 144 coordinates: [ 0.521795675000000, 0.170641790000000, 0.784136003333333 ] mass: 72.640000 reduced_to: 139born_effective_charge:- # 1 (Na) - [ 1.216914610000000, -0.164538460000000, 0.052530840000000 ] - [ -0.034645170000000, 0.945817970000000, -0.013162420000000 ] - [ 0.114973270000000, -0.115105820000000, 1.214412970000000 ]- # 2 (Na) - [ 1.216914610000000, -0.164538460000000, 0.052530840000000 ] - [ -0.034645170000000, 0.945817970000000, -0.013162420000000 ] - [ 0.114973270000000, -0.115105820000000, 1.214412970000000 ]- # 3 (Na) - [ 1.216914610000000, 0.164538460000000, 0.052530840000000 ] - [ 0.034645170000000, 0.945817970000000, 0.013162420000000 ] - [ 0.114973270000000, 0.115105820000000, 1.214412970000000 ]- # 4 (Na) - [ 1.216914610000000, 0.164538460000000, 0.052530840000000 ] - [ 0.034645170000000, 0.945817970000000, 0.013162420000000 ] - [ 0.114973270000000, 0.115105820000000, 1.214412970000000 ]- # 5 (Na) - [ 1.087961210000000, 0.153292150000000, -0.000986450000000 ] - [ 0.099838300000000, 1.518216350000000, 0.035539080000000 ] - [ -0.038111270000000, 0.120758110000000, 1.061012700000000 ]- # 6 (Na) - [ 1.087961210000000, -0.153292150000000, -0.000986450000000 ] - [ -0.099838300000000, 1.518216350000000, -0.035539080000000 ] - [ -0.038111270000000, -0.120758110000000, 1.061012700000000 ]- # 7 (Na) - [ 1.087961210000000, 0.153292150000000, -0.000986450000000 ] - [ 0.099838300000000, 1.518216350000000, 0.035539080000000 ] - [ -0.038111270000000, 0.120758110000000, 1.061012700000000 ]- # 8 (Na) - [ 1.087961210000000, -0.153292150000000, -0.000986450000000 ] - [ -0.099838300000000, 1.518216350000000, -0.035539080000000 ] - [ -0.038111270000000, -0.120758110000000, 1.061012700000000 ]- # 9 (S) - [ -2.012570140000000, 0.260842010000000, -0.163823610000000 ] - [ 0.313267880000000, -1.366437780000000, 0.040754780000000 ] - [ -0.185615580000000, 0.217905850000000, -1.372680600000000 ]- # 10 (S) - [ -2.012570140000000, -0.260842010000000, -0.163823610000000 ] - [ -0.313267880000000, -1.366437780000000, -0.040754780000000 ] - [ -0.185615580000000, -0.217905850000000, -1.372680600000000 ]- # 11 (S) - [ -2.012570140000000, -0.260842010000000, -0.163823610000000 ] - [ -0.313267880000000, -1.366437780000000, -0.040754780000000 ] - [ -0.185615580000000, -0.217905850000000, -1.372680600000000 ]- # 12 (S) - [ -2.012570140000000, 0.260842010000000, -0.163823610000000 ] - [ 0.313267880000000, -1.366437780000000, 0.040754780000000 ] - [ -0.185615580000000, 0.217905850000000, -1.372680600000000 ]- # 13 (S) - [ -1.552845640000000, -0.345574500000000, -0.121187020000000 ] - [ -0.312104500000000, -1.983681580000000, -0.435707660000000 ] - [ -0.117137460000000, -0.263470090000000, -1.704478480000000 ]- # 14 (S) - [ -1.552845640000000, 0.345574500000000, -0.121187020000000 ] - [ 0.312104500000000, -1.983681580000000, 0.435707660000000 ] - [ -0.117137460000000, 0.263470090000000, -1.704478480000000 ]- # 15 (S) - [ -1.552845640000000, -0.345574500000000, -0.121187020000000 ] - [ -0.312104500000000, -1.983681580000000, -0.435707660000000 ] - [ -0.117137460000000, -0.263470090000000, -1.704478480000000 ]- # 16 (S) - [ -1.552845640000000, 0.345574500000000, -0.121187020000000 ] - [ 0.312104500000000, -1.983681580000000, 0.435707660000000 ] - [ -0.117137460000000, 0.263470090000000, -1.704478480000000 ]- # 17 (S) - [ -1.320314720000000, -0.053993190000000, 0.522018530000000 ] - [ -0.057300210000000, -1.797084060000000, 0.388638020000000 ] - [ 0.476796820000000, 0.698014270000000, -1.836018610000000 ]- # 18 (S) - [ -1.320314720000000, 0.053993190000000, 0.522018530000000 ] - [ 0.057300210000000, -1.797084060000000, -0.388638020000000 ] - [ 0.476796820000000, -0.698014270000000, -1.836018610000000 ]- # 19 (S) - [ -1.320314720000000, -0.053993190000000, 0.522018530000000 ] - [ -0.057300210000000, -1.797084060000000, 0.388638020000000 ] - [ 0.476796820000000, 0.698014270000000, -1.836018610000000 ]- # 20 (S) - [ -1.320314720000000, 0.053993190000000, 0.522018530000000 ] - [ 0.057300210000000, -1.797084060000000, -0.388638020000000 ] - [ 0.476796820000000, -0.698014270000000, -1.836018610000000 ]- # 21 (Ge) - [ 2.580854690000000, -0.420835120000000, -0.288552300000000 ] - [ 0.232361900000000, 2.683169110000000, -0.518984170000000 ] - [ -0.250905790000000, 0.493139380000000, 2.637752030000000 ]- # 22 (Ge) - 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