# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17a71572-82a1-44d0-b0be-15e1d77fc892/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 SrTeO4 / Pbcn (60) / materials id 4274](https://mdr.nims.go.jp/datasets/e80a9884-5ab3-4d65-8898-a8d6bd78673a) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.586275970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.135955090000000, 0.000000000000000 ] # b - 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symbol: Te # 128 coordinates: [ 0.750000000000000, 0.070163750000000, 0.083333333333333 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 129 coordinates: [ 0.250000000000000, 0.070163750000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 130 coordinates: [ 0.750000000000000, 0.070163750000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 131 coordinates: [ 0.250000000000000, 0.070163750000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 132 coordinates: [ 0.750000000000000, 0.070163750000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 133 coordinates: [ 0.000000000000000, 0.570163750000000, 0.083333333333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 134 coordinates: [ 0.500000000000000, 0.570163750000000, 0.083333333333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 135 coordinates: [ 0.000000000000000, 0.570163750000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 136 coordinates: [ 0.500000000000000, 0.570163750000000, 0.416666666666667 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 137 coordinates: [ 0.000000000000000, 0.570163750000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 138 coordinates: [ 0.500000000000000, 0.570163750000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 139 coordinates: [ 0.250000000000000, 0.929836250000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 140 coordinates: [ 0.750000000000000, 0.929836250000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 141 coordinates: [ 0.250000000000000, 0.929836250000000, 0.583333333333333 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 142 coordinates: [ 0.750000000000000, 0.929836250000000, 0.583333333333333 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 143 coordinates: [ 0.250000000000000, 0.929836250000000, 0.916666666666667 ] mass: 127.600000 reduced_to: 139 - symbol: Te # 144 coordinates: [ 0.750000000000000, 0.929836250000000, 0.916666666666667 ] mass: 127.600000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -1.672111190000000, 0.311182270000000, -0.461986840000000 ] - [ 0.265730120000000, -1.950469740000000, 0.189424300000000 ] - [ -0.382858050000000, 0.018262480000000, -1.613157810000000 ]- # 2 (O) - [ -1.672111190000000, 0.311182270000000, 0.461986840000000 ] - [ 0.265730120000000, -1.950469740000000, -0.189424300000000 ] - [ 0.382858050000000, -0.018262480000000, -1.613157810000000 ]- # 3 (O) - [ -1.672111190000000, -0.311182270000000, 0.461986840000000 ] - [ -0.265730120000000, -1.950469740000000, 0.189424300000000 ] - [ 0.382858050000000, 0.018262480000000, -1.613157810000000 ]- # 4 (O) - [ -1.672111190000000, -0.311182270000000, -0.461986840000000 ] - [ -0.265730120000000, -1.950469740000000, -0.189424300000000 ] - [ -0.382858050000000, -0.018262480000000, -1.613157810000000 ]- # 5 (O) - [ -1.672111190000000, 0.311182270000000, -0.461986840000000 ] - [ 0.265730120000000, -1.950469740000000, 0.189424300000000 ] - [ -0.382858050000000, 0.018262480000000, -1.613157810000000 ]- # 6 (O) - [ -1.672111190000000, 0.311182270000000, 0.461986840000000 ] - [ 0.265730120000000, -1.950469740000000, -0.189424300000000 ] - [ 0.382858050000000, -0.018262480000000, -1.613157810000000 ]- # 7 (O) - [ -1.672111190000000, -0.311182270000000, 0.461986840000000 ] - [ -0.265730120000000, -1.950469740000000, 0.189424300000000 ] - [ 0.382858050000000, 0.018262480000000, -1.613157810000000 ]- # 8 (O) - [ -1.672111190000000, -0.311182270000000, -0.461986840000000 ] - [ -0.265730120000000, -1.950469740000000, -0.189424300000000 ] - [ -0.382858050000000, -0.018262480000000, -1.613157810000000 ]- # 9 (O) - [ -1.404829700000000, 0.283340930000000, 0.214808860000000 ] - [ 0.297040760000000, -1.695949200000000, 0.383522700000000 ] - [ 0.138539740000000, 0.602946980000000, -2.322397120000000 ]- # 10 (O) - [ -1.404829700000000, 0.283340930000000, -0.214808860000000 ] - [ 0.297040760000000, -1.695949200000000, -0.383522700000000 ] - [ -0.138539740000000, -0.602946980000000, -2.322397120000000 ]- # 11 (O) - [ -1.404829700000000, -0.283340930000000, -0.214808860000000 ] - [ -0.297040760000000, -1.695949200000000, 0.383522700000000 ] - [ -0.138539740000000, 0.602946980000000, -2.322397120000000 ]- # 12 (O) - [ -1.404829700000000, -0.283340930000000, 0.214808860000000 ] - [ -0.297040760000000, -1.695949200000000, -0.383522700000000 ] - [ 0.138539740000000, -0.602946980000000, -2.322397120000000 ]- # 13 (O) - [ -1.404829700000000, 0.283340930000000, 0.214808860000000 ] - [ 0.297040760000000, -1.695949200000000, 0.383522700000000 ] - [ 0.138539740000000, 0.602946980000000, -2.322397120000000 ]- # 14 (O) - [ -1.404829700000000, 0.283340930000000, -0.214808860000000 ] - [ 0.297040760000000, -1.695949200000000, -0.383522700000000 ] - [ -0.138539740000000, -0.602946980000000, -2.322397120000000 ]- # 15 (O) - [ -1.404829700000000, -0.283340930000000, -0.214808860000000 ] - [ -0.297040760000000, -1.695949200000000, 0.383522700000000 ] - [ -0.138539740000000, 0.602946980000000, -2.322397120000000 ]- # 16 (O) - [ -1.404829700000000, -0.283340930000000, 0.214808860000000 ] - [ -0.297040760000000, -1.695949200000000, -0.383522700000000 ] - [ 0.138539740000000, -0.602946980000000, -2.322397120000000 ]- # 17 (Sr) - [ 2.757159630000000, 0.000000000000000, 0.291036990000000 ] - [ 0.000000000000000, 2.764464660000000, 0.000000000000000 ] - [ 0.185258760000000, 0.000000000000000, 2.366510810000000 ]- # 18 (Sr) - [ 2.757159630000000, 0.000000000000000, -0.291036990000000 ] - [ 0.000000000000000, 2.764464660000000, 0.000000000000000 ] - [ -0.185258760000000, 0.000000000000000, 2.366510810000000 ]- # 19 (Sr) - [ 2.757159630000000, 0.000000000000000, 0.291036990000000 ] - [ 0.000000000000000, 2.764464660000000, 0.000000000000000 ] - [ 0.185258760000000, 0.000000000000000, 2.366510810000000 ]- # 20 (Sr) - [ 2.757159630000000, 0.000000000000000, -0.291036990000000 ] - [ 0.000000000000000, 2.764464660000000, 0.000000000000000 ] - [ -0.185258760000000, 0.000000000000000, 2.366510810000000 ]- # 21 (Te) - [ 3.396722160000000, 0.000000000000000, 0.116948040000000 ] - [ 0.000000000000000, 4.528373220000000, 0.000000000000000 ] - [ 0.172362320000000, 0.000000000000000, 5.504599040000000 ]- # 22 (Te) - [ 3.396722160000000, 0.000000000000000, -0.116948040000000 ] - [ 0.000000000000000, 4.528373220000000, 0.000000000000000 ] - [ -0.172362320000000, 0.000000000000000, 5.504599040000000 ]- # 23 (Te) - [ 3.396722160000000, 0.000000000000000, 0.116948040000000 ] - [ 0.000000000000000, 4.528373220000000, 0.000000000000000 ] - [ 0.172362320000000, 0.000000000000000, 5.504599040000000 ]- # 24 (Te) - [ 3.396722160000000, 0.000000000000000, -0.116948040000000 ] - [ 0.000000000000000, 4.528373220000000, 0.000000000000000 ] - [ -0.172362320000000, 0.000000000000000, 5.504599040000000 ]dielectric_constant: - [ 3.088582700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.471632210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.630728810000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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