# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76393806-dc84-4518-9160-ed90f995e2a3/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 KBaPSe4 / Pnma (62) / materials id 18156](https://mdr.nims.go.jp/datasets/07008df1-f93e-47ff-a32f-232f89f8c8fb) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.230605290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.968834670000000, 0.000000000000000 ] # b - 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[ 0.081762102225441, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143496014377394, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098601934704255 ] # c*unit_cell: lattice: - [ 12.230605290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.968834670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.141788829999999 ] # c points: - symbol: P # 1 coordinates: [ 0.323251550000000, 0.250000000000000, 0.605421530000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.676748450000000, 0.750000000000000, 0.394578470000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.176748450000000, 0.750000000000000, 0.105421530000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.823251550000000, 0.250000000000000, 0.894578470000000 ] mass: 30.973762 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.124323080000000, 0.250000000000000, 0.334739350000000 ] mass: 39.098300 reduced_to: 5 - 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symbol: Se # 24 coordinates: [ 0.217152700000000, 0.505476140000000, 0.609115490000000 ] mass: 78.960000 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.643891700000000, 0.250000000000000, 0.616046950000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.356108300000000, 0.750000000000000, 0.383953050000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.856108300000000, 0.750000000000000, 0.116046950000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.143891700000000, 0.250000000000000, 0.883953050000000 ] mass: 137.327000 reduced_to: 28supercell: lattice: - [ 12.230605290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.937669339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.283577659999999 ] # c points: - symbol: P # 1 coordinates: [ 0.323251550000000, 0.125000000000000, 0.302710765000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.323251550000000, 0.625000000000000, 0.302710765000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: Se # 93 coordinates: [ 0.217152700000000, 0.252738070000000, 0.304557745000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.217152700000000, 0.752738070000000, 0.304557745000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.217152700000000, 0.252738070000000, 0.804557745000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.217152700000000, 0.752738070000000, 0.804557745000000 ] mass: 78.960000 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.643891700000000, 0.125000000000000, 0.308023475000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.643891700000000, 0.625000000000000, 0.308023475000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.643891700000000, 0.125000000000000, 0.808023475000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.643891700000000, 0.625000000000000, 0.808023475000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.356108300000000, 0.375000000000000, 0.191976525000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.356108300000000, 0.875000000000000, 0.191976525000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.356108300000000, 0.375000000000000, 0.691976525000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.356108300000000, 0.875000000000000, 0.691976525000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.856108300000000, 0.375000000000000, 0.058023475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.856108300000000, 0.875000000000000, 0.058023475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.856108300000000, 0.375000000000000, 0.558023475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.856108300000000, 0.875000000000000, 0.558023475000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.143891700000000, 0.125000000000000, 0.441976525000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.143891700000000, 0.625000000000000, 0.441976525000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.143891700000000, 0.125000000000000, 0.941976525000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.143891700000000, 0.625000000000000, 0.941976525000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (P) - [ 1.815318040000000, 0.000000000000000, -0.008648810000000 ] - [ 0.000000000000000, 2.358700120000000, 0.000000000000000 ] - [ -0.133137290000000, 0.000000000000000, 1.937848810000000 ]- # 2 (P) - [ 1.815318040000000, 0.000000000000000, -0.008648810000000 ] - [ 0.000000000000000, 2.358700120000000, 0.000000000000000 ] - [ -0.133137290000000, 0.000000000000000, 1.937848810000000 ]- # 3 (P) - [ 1.815318040000000, 0.000000000000000, 0.008648810000000 ] - [ 0.000000000000000, 2.358700120000000, 0.000000000000000 ] - [ 0.133137290000000, 0.000000000000000, 1.937848810000000 ]- # 4 (P) - [ 1.815318040000000, 0.000000000000000, 0.008648810000000 ] - 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[ 0.269949350000000, -0.238697320000000, -1.094708280000000 ]- # 20 (Se) - [ -1.271654690000000, 0.447986440000000, 0.187407260000000 ] - [ 1.184761270000000, -2.193852860000000, 0.260174640000000 ] - [ 0.269949350000000, 0.238697320000000, -1.094708280000000 ]- # 21 (Se) - [ -1.271654690000000, -0.447986440000000, -0.187407260000000 ] - [ -1.184761270000000, -2.193852860000000, 0.260174640000000 ] - [ -0.269949350000000, 0.238697320000000, -1.094708280000000 ]- # 22 (Se) - [ -1.271654690000000, 0.447986440000000, -0.187407260000000 ] - [ 1.184761270000000, -2.193852860000000, -0.260174640000000 ] - [ -0.269949350000000, -0.238697320000000, -1.094708280000000 ]- # 23 (Se) - [ -1.271654690000000, -0.447986440000000, 0.187407260000000 ] - [ -1.184761270000000, -2.193852860000000, -0.260174640000000 ] - [ 0.269949350000000, -0.238697320000000, -1.094708280000000 ]- # 24 (Se) - [ -1.271654690000000, 0.447986440000000, 0.187407260000000 ] - [ 1.184761270000000, -2.193852860000000, 0.260174640000000 ] - 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