# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff0d5fd8-1751-4895-9ca2-3e9d11f52951/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 P2Pd3S8 / P-3m1 (164) / materials id 3006](https://mdr.nims.go.jp/datasets/06a4b476-247e-4c3c-a6fa-f3f755ee2b04) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.856004760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.428002380000000, 5.937474300000000, 0.000000000000000 ] # b - 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symbol: S # 10 coordinates: [ 0.179507230000000, 0.820492770000000, 0.815799650000000 ] mass: 32.065000 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.145857541674169, 0.084210890815982, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.168421781631964, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.138384167043439 ] # c*unit_cell: lattice: - [ 6.856004760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.428002380000000, 5.937474300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.226260210000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333866570000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 12 - symbol: Pd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 13supercell: lattice: - [ 13.712009520000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.856004760000000, 11.874948600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.452520420000001 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166933285000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166933285000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166933285000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166933285000000 ] mass: 30.973762 reduced_to: 1 - 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symbol: Pd # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 97born_effective_charge:- # 1 (P) - [ 1.497961960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.497961960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.221501630000000 ]- # 2 (P) - [ 1.497961960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.497961960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.221501630000000 ]- # 3 (S) - [ -0.609973630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000693870000000, 0.426426370000000 ] - [ 0.000000000000000, -0.266147930000000, -0.829216090000000 ]- # 4 (S) - [ -0.395198190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.395198190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.792075850000000 ]- # 5 (S) - [ -0.395198190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.395198190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.792075850000000 ]- # 6 (S) - [ -0.609973630000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000693870000000, 0.426426370000000 ] - [ 0.000000000000000, -0.266147930000000, -0.829216090000000 ]- # 7 (S) - [ -0.151973005000000, -0.264426784550194, 0.369296069846557 ] - [ -0.264426783715340, -0.457306755000000, -0.213213185000000 ] - [ -0.230490868180787, 0.133073965000000, -0.829216090000000 ]- # 8 (S) - [ -0.151973005000000, 0.264426784550194, -0.369296069846557 ] - [ 0.264426783715340, -0.457306755000000, -0.213213185000000 ] - [ 0.230490868180787, 0.133073965000000, -0.829216090000000 ]- # 9 (S) - [ -0.151973005000000, 0.264426784550194, -0.369296069846557 ] - [ 0.264426783715340, -0.457306755000000, -0.213213185000000 ] - [ 0.230490868180787, 0.133073965000000, -0.829216090000000 ]- # 10 (S) - [ -0.151973005000000, -0.264426784550194, 0.369296069846557 ] - [ -0.264426783715340, -0.457306755000000, -0.213213185000000 ] - [ -0.230490868180787, 0.133073965000000, -0.829216090000000 ]- # 11 (Pd) - [ -0.429050000000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.177257820000000, 0.311436570000000 ] - [ -0.000000000000000, 0.021953320000000, 0.038814990000000 ]- # 12 (Pd) - [ 0.025680865000000, 0.262538987731029, -0.269711981713261 ] - [ 0.262538986902134, -0.277473045000000, -0.155718285000000 ] - [ -0.019012132787396, -0.010976660000000, 0.038814990000000 ]- # 13 (Pd) - [ 0.025680865000000, -0.262538987731028, 0.269711981713261 ] - [ -0.262538986902134, -0.277473045000000, -0.155718285000000 ] - [ 0.019012132787396, -0.010976660000000, 0.038814990000000 ]dielectric_constant: - [ 7.033774270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.033774270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.333252710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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