# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/541aa742-f2d6-4bef-bfc5-86c52743010d/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 KPPdS4 / P4_2/mnm (136) / materials id 866637](https://mdr.nims.go.jp/datasets/dee2d488-cae6-44ff-8222-2e71de7f68e2) ## 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: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.592870570000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.592870570000001, 0.000000000000000 ] # b - 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symbol: S # 112 coordinates: [ 0.865706150000000, 0.993544400000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.259140140000000, -0.134897410000000, 0.000000000000000 ] - [ 0.134897400000000, 1.259140140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.312967040000000 ]- # 2 (K) - [ 1.259140140000000, 0.134897410000000, 0.000000000000000 ] - [ -0.134897400000000, 1.259140140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.312967040000000 ]- # 3 (K) - [ 1.259140140000000, 0.134897410000000, 0.000000000000000 ] - [ -0.134897400000000, 1.259140140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.312967040000000 ]- # 4 (K) - [ 1.259140140000000, -0.134897410000000, 0.000000000000000 ] - [ 0.134897400000000, 1.259140140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.312967040000000 ]- # 5 (P) - [ 3.294239740000000, 2.217022880000000, 0.000000000000000 ] - [ 2.217022880000000, 3.294239740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080733850000000 ]- # 6 (P) - [ 3.294239740000000, 2.217022880000000, 0.000000000000000 ] - [ 2.217022880000000, 3.294239740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080733850000000 ]- # 7 (P) - [ 3.294239740000000, -2.217022880000000, 0.000000000000000 ] - [ -2.217022880000000, 3.294239740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080733850000000 ]- # 8 (P) - [ 3.294239740000000, -2.217022880000000, 0.000000000000000 ] - [ -2.217022880000000, 3.294239740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.080733850000000 ]- # 9 (Pd) - [ 0.300318600000000, -0.479573750000000, 0.000000000000000 ] - [ -0.479573750000000, 0.300318600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.288416540000000 ]- # 10 (Pd) - [ 0.300318600000000, 0.479573750000000, 0.000000000000000 ] - [ 0.479573750000000, 0.300318600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.288416540000000 ]- # 11 (Pd) - [ 0.014122180000000, 0.391178720000000, 0.000000000000000 ] - [ 0.391178720000000, 0.014122180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.200042800000000 ]- # 12 (Pd) - [ 0.014122180000000, -0.391178720000000, 0.000000000000000 ] - [ -0.391178720000000, 0.014122180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.200042800000000 ]- # 13 (S) - [ -1.013413660000000, -0.654046760000000, 0.043758300000000 ] - [ -0.654046760000000, -1.013413660000000, 0.043758300000000 ] - [ -0.106232140000000, -0.106232140000000, -0.649576000000000 ]- # 14 (S) - [ -1.013413660000000, -0.654046760000000, -0.043758300000000 ] - [ -0.654046760000000, -1.013413660000000, -0.043758300000000 ] - [ 0.106232140000000, 0.106232140000000, -0.649576000000000 ]- # 15 (S) - [ -1.013413660000000, 0.654046760000000, 0.043758300000000 ] - [ 0.654046760000000, -1.013413660000000, -0.043758300000000 ] - [ -0.106232140000000, 0.106232140000000, -0.649576000000000 ]- # 16 (S) - [ -1.013413660000000, 0.654046760000000, -0.043758300000000 ] - [ 0.654046760000000, -1.013413660000000, 0.043758300000000 ] - [ 0.106232140000000, -0.106232140000000, -0.649576000000000 ]- # 17 (S) - [ -1.013413660000000, -0.654046760000000, 0.043758300000000 ] - [ -0.654046760000000, -1.013413660000000, 0.043758300000000 ] - [ -0.106232140000000, -0.106232140000000, -0.649576000000000 ]- # 18 (S) - [ -1.013413660000000, -0.654046760000000, -0.043758300000000 ] - [ -0.654046760000000, -1.013413660000000, -0.043758300000000 ] - [ 0.106232140000000, 0.106232140000000, -0.649576000000000 ]- # 19 (S) - [ -1.013413660000000, 0.654046760000000, -0.043758300000000 ] - [ 0.654046760000000, -1.013413660000000, 0.043758300000000 ] - [ 0.106232140000000, -0.106232140000000, -0.649576000000000 ]- # 20 (S) - [ -1.013413660000000, 0.654046760000000, 0.043758300000000 ] - [ 0.654046760000000, -1.013413660000000, -0.043758300000000 ] - [ -0.106232140000000, 0.106232140000000, -0.649576000000000 ]- # 21 (S) - [ -1.221084400000000, 0.616357650000000, 0.000000000000000 ] - [ 0.429182270000000, -1.462688560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.425159610000000 ]- # 22 (S) - [ -1.221084400000000, 0.616357650000000, 0.000000000000000 ] - [ 0.429182270000000, -1.462688560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.425159610000000 ]- # 23 (S) - [ -1.221084400000000, -0.616357650000000, 0.000000000000000 ] - [ -0.429182270000000, -1.462688560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.425159610000000 ]- # 24 (S) - [ -1.221084400000000, -0.616357650000000, 0.000000000000000 ] - [ -0.429182270000000, -1.462688560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.425159610000000 ]- # 25 (S) - [ -1.462688560000000, 0.429182270000000, 0.000000000000000 ] - [ 0.616357650000000, -1.221084400000000, 0.000000000000000 ] - 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