# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b10dc08e-4ee7-499a-a02a-48edb33af096/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 CoPSe / Pbca (61) / materials id 10368](https://mdr.nims.go.jp/datasets/826968bd-8184-4ee2-94a8-d690a136964f) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.520787589999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.595331550000000, 0.000000000000000 ] # b - 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symbol: Se # 120 coordinates: [ 0.960252533333333, 0.965652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 121 coordinates: [ 0.126919200000000, 0.465652075000000, 0.822409460000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.460252533333333, 0.465652075000000, 0.822409460000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.793585866666667, 0.465652075000000, 0.822409460000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.126919200000000, 0.965652075000000, 0.822409460000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.460252533333333, 0.965652075000000, 0.822409460000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 126 coordinates: [ 0.793585866666667, 0.965652075000000, 0.822409460000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 127 coordinates: [ 0.293585866666667, 0.284347925000000, 0.177590540000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.626919200000000, 0.284347925000000, 0.177590540000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.960252533333333, 0.284347925000000, 0.177590540000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.293585866666667, 0.784347925000000, 0.177590540000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.626919200000000, 0.784347925000000, 0.177590540000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.960252533333333, 0.784347925000000, 0.177590540000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.206414133333333, 0.215652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.539747466666667, 0.215652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.873080800000000, 0.215652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.206414133333333, 0.715652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.539747466666667, 0.715652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 138 coordinates: [ 0.873080800000000, 0.715652075000000, 0.677590540000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 139 coordinates: [ 0.039747466666667, 0.034347925000000, 0.322409460000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 140 coordinates: [ 0.373080800000000, 0.034347925000000, 0.322409460000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 141 coordinates: [ 0.706414133333333, 0.034347925000000, 0.322409460000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 142 coordinates: [ 0.039747466666667, 0.534347925000000, 0.322409460000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 143 coordinates: [ 0.373080800000000, 0.534347925000000, 0.322409460000000 ] mass: 78.960000 reduced_to: 139 - symbol: Se # 144 coordinates: [ 0.706414133333333, 0.534347925000000, 0.322409460000000 ] mass: 78.960000 reduced_to: 139born_effective_charge:- # 1 (P) - [ 3.484354440000000, -0.605123130000000, -0.107822860000000 ] - [ -0.153504160000000, 3.106893870000000, 0.183610030000000 ] - [ -0.420910020000000, 0.112920730000000, 3.406166410000000 ]- # 2 (P) - [ 3.484354440000000, -0.605123130000000, 0.107822860000000 ] - [ -0.153504160000000, 3.106893870000000, -0.183610030000000 ] - [ 0.420910020000000, -0.112920730000000, 3.406166410000000 ]- # 3 (P) - [ 3.484354440000000, 0.605123130000000, -0.107822860000000 ] - [ 0.153504160000000, 3.106893870000000, -0.183610030000000 ] - [ -0.420910020000000, -0.112920730000000, 3.406166410000000 ]- # 4 (P) - [ 3.484354440000000, 0.605123130000000, 0.107822860000000 ] - [ 0.153504160000000, 3.106893870000000, 0.183610030000000 ] - [ 0.420910020000000, 0.112920730000000, 3.406166410000000 ]- # 5 (P) - [ 3.484354440000000, -0.605123130000000, 0.107822860000000 ] - [ -0.153504160000000, 3.106893870000000, -0.183610030000000 ] - [ 0.420910020000000, -0.112920730000000, 3.406166410000000 ]- # 6 (P) - [ 3.484354440000000, 0.605123130000000, -0.107822860000000 ] - [ 0.153504160000000, 3.106893870000000, -0.183610030000000 ] - [ -0.420910020000000, -0.112920730000000, 3.406166410000000 ]- # 7 (P) - [ 3.484354440000000, 0.605123130000000, 0.107822860000000 ] - [ 0.153504160000000, 3.106893870000000, 0.183610030000000 ] - [ 0.420910020000000, 0.112920730000000, 3.406166410000000 ]- # 8 (P) - [ 3.484354440000000, -0.605123130000000, -0.107822860000000 ] - [ -0.153504160000000, 3.106893870000000, 0.183610030000000 ] - [ -0.420910020000000, 0.112920730000000, 3.406166410000000 ]- # 9 (Co) - [ -4.716884510000000, -0.451254850000000, -0.099131110000000 ] - [ -0.374190420000000, -4.257016570000000, 0.285610280000000 ] - [ 0.070197980000000, 0.084602680000000, -4.387474770000000 ]- # 10 (Co) - [ -4.716884510000000, 0.451254850000000, -0.099131110000000 ] - [ 0.374190420000000, -4.257016570000000, -0.285610280000000 ] - [ 0.070197980000000, -0.084602680000000, -4.387474770000000 ]- # 11 (Co) - [ -4.716884510000000, 0.451254850000000, 0.099131110000000 ] - [ 0.374190420000000, -4.257016570000000, 0.285610280000000 ] - [ -0.070197980000000, 0.084602680000000, -4.387474770000000 ]- # 12 (Co) - [ -4.716884510000000, -0.451254850000000, -0.099131110000000 ] - [ -0.374190420000000, -4.257016570000000, 0.285610280000000 ] - [ 0.070197980000000, 0.084602680000000, -4.387474770000000 ]- # 13 (Co) - [ -4.716884510000000, 0.451254850000000, 0.099131110000000 ] - [ 0.374190420000000, -4.257016570000000, 0.285610280000000 ] - [ -0.070197980000000, 0.084602680000000, -4.387474770000000 ]- # 14 (Co) - [ -4.716884510000000, -0.451254850000000, 0.099131110000000 ] - [ -0.374190420000000, -4.257016570000000, -0.285610280000000 ] - [ -0.070197980000000, -0.084602680000000, -4.387474770000000 ]- # 15 (Co) - [ -4.716884510000000, 0.451254850000000, -0.099131110000000 ] - [ 0.374190420000000, -4.257016570000000, -0.285610280000000 ] - [ 0.070197980000000, -0.084602680000000, -4.387474770000000 ]- # 16 (Co) - [ -4.716884510000000, -0.451254850000000, 0.099131110000000 ] - [ -0.374190420000000, -4.257016570000000, -0.285610280000000 ] - [ -0.070197980000000, -0.084602680000000, -4.387474770000000 ]- # 17 (Se) - [ 1.232530080000000, 0.010810370000000, 0.021957320000000 ] - [ 0.072659690000000, 1.150122700000000, -0.315730890000000 ] - [ -0.133339270000000, -0.088981260000000, 0.981308370000000 ]- # 18 (Se) - [ 1.232530080000000, -0.010810370000000, -0.021957320000000 ] - [ -0.072659690000000, 1.150122700000000, -0.315730890000000 ] - [ 0.133339270000000, -0.088981260000000, 0.981308370000000 ]- # 19 (Se) - [ 1.232530080000000, -0.010810370000000, 0.021957320000000 ] - [ -0.072659690000000, 1.150122700000000, 0.315730890000000 ] - [ -0.133339270000000, 0.088981260000000, 0.981308370000000 ]- # 20 (Se) - [ 1.232530080000000, 0.010810370000000, -0.021957320000000 ] - [ 0.072659690000000, 1.150122700000000, 0.315730890000000 ] - [ 0.133339270000000, 0.088981260000000, 0.981308370000000 ]- # 21 (Se) - [ 1.232530080000000, 0.010810370000000, 0.021957320000000 ] - [ 0.072659690000000, 1.150122700000000, -0.315730890000000 ] - [ -0.133339270000000, -0.088981260000000, 0.981308370000000 ]- # 22 (Se) - [ 1.232530080000000, -0.010810370000000, -0.021957320000000 ] - [ -0.072659690000000, 1.150122700000000, -0.315730890000000 ] - [ 0.133339270000000, -0.088981260000000, 0.981308370000000 ]- # 23 (Se) - [ 1.232530080000000, -0.010810370000000, 0.021957320000000 ] - [ -0.072659690000000, 1.150122700000000, 0.315730890000000 ] - [ -0.133339270000000, 0.088981260000000, 0.981308370000000 ]- # 24 (Se) - [ 1.232530080000000, 0.010810370000000, -0.021957320000000 ] - [ 0.072659690000000, 1.150122700000000, 0.315730890000000 ] - [ 0.133339270000000, 0.088981260000000, 0.981308370000000 ]dielectric_constant: - [ 22.917357880000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21.975094210000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 22.973842160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1394874400000000, -0.0041736900000000, -0.0027571400000000 ] - [ 0.0015564500000000, 0.0050000200000000, 0.0031313000000000 ] - 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