# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/137587d2-7bf4-48ea-9e10-41417299682f/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 GePdS3 / C2/m (12) / materials id 541785](https://mdr.nims.go.jp/datasets/96d5e4c7-be4b-4165-a942-86c25f3a889a) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: S # 99 coordinates: [ 0.675444090000000, 0.833333333333333, 0.063981880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 100 coordinates: [ 0.675444090000000, 0.166666666666667, 0.563981880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 101 coordinates: [ 0.675444090000000, 0.500000000000000, 0.563981880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 102 coordinates: [ 0.675444090000000, 0.833333333333333, 0.563981880000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 103 coordinates: [ 0.824555910000000, 0.000000000000000, 0.436018120000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 104 coordinates: [ 0.824555910000000, 0.333333333333333, 0.436018120000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 105 coordinates: [ 0.824555910000000, 0.666666666666667, 0.436018120000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 106 coordinates: [ 0.824555910000000, 0.000000000000000, 0.936018120000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 107 coordinates: [ 0.824555910000000, 0.333333333333333, 0.936018120000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 108 coordinates: [ 0.824555910000000, 0.666666666666667, 0.936018120000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 109 coordinates: [ 0.926055040000000, 0.000000000000000, 0.108056015000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.926055040000000, 0.333333333333333, 0.108056015000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.926055040000000, 0.666666666666667, 0.108056015000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.926055040000000, 0.000000000000000, 0.608056015000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 113 coordinates: [ 0.926055040000000, 0.333333333333333, 0.608056015000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 114 coordinates: [ 0.926055040000000, 0.666666666666667, 0.608056015000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 115 coordinates: [ 0.573944960000000, 0.166666666666667, 0.391943985000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 116 coordinates: [ 0.573944960000000, 0.500000000000000, 0.391943985000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 117 coordinates: [ 0.573944960000000, 0.833333333333333, 0.391943985000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 118 coordinates: [ 0.573944960000000, 0.166666666666667, 0.891943985000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 119 coordinates: [ 0.573944960000000, 0.500000000000000, 0.891943985000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 120 coordinates: [ 0.573944960000000, 0.833333333333333, 0.891943985000000 ] mass: 32.065000 reduced_to: 79born_effective_charge:- # 1 (Ge) - [ 1.793477670000000, 0.000000000000000, -0.053480970000000 ] - [ -0.000000000000000, 3.101766270000001, -0.000000000000000 ] - [ 0.015743930000000, 0.000000000000000, 2.531515560000000 ]- # 2 (Ge) - [ 1.793477670000000, 0.000000000000000, -0.053480970000000 ] - [ -0.000000000000000, 3.101766270000001, -0.000000000000000 ] - [ 0.015743930000000, 0.000000000000000, 2.531515560000000 ]- # 3 (Pd) - [ -0.011831670000000, 0.000000000000000, -0.023947660000000 ] - [ -0.000000000000000, 1.866209150000000, -0.000000000000000 ] - 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