# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2923d791-69e3-4ae5-96fb-0404e3714e5b/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 Rb2PdC2 / P-3m1 (164) / materials id 10918](https://mdr.nims.go.jp/datasets/7e0ebe70-b95d-4770-aa99-11781e75938c) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.365238549999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.682619279999999, 4.646432890000000, 0.000000000000000 ] # b - 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symbol: Rb # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Rb # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.906927496666667 ] mass: 85.467800 reduced_to: 82 - symbol: Pd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 106.420000 reduced_to: 109born_effective_charge:- # 1 (C) - [ -0.728676980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.728676980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.451396130000000 ]- # 2 (C) - [ -0.728676980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.728676980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.451396130000000 ]- # 3 (Rb) - [ 1.227499930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.227499930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109051880000000 ]- # 4 (Rb) - [ 1.227499930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.227499930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.109051880000000 ]- # 5 (Pd) - [ -0.997645900000000, 0.000000000000000, 0.000000000000000 ] - 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