# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41ff45d8-36f7-4997-9a83-4afd2d0df8f8/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 Na2SnF6 / P4_2/mnm (136) / materials id 8081](https://mdr.nims.go.jp/datasets/9734a5d7-5318-45ad-82ab-5ca405b73db9) ## 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, 2 ]primitive_cell: lattice: - [ 5.082144940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.082144940000000, 0.000000000000000 ] # b - 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symbol: Na # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668123005000000 ] mass: 22.989769 reduced_to: 97 - symbol: Na # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.418123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.418123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.418123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.418123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.918123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.918123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.918123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.918123005000000 ] mass: 22.989769 reduced_to: 105 - symbol: Na # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.331876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.331876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.831876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.831876995000000 ] mass: 22.989769 reduced_to: 113 - symbol: Na # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.081876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.081876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.081876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.081876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.581876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.581876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.581876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Na # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.581876995000000 ] mass: 22.989769 reduced_to: 121 - symbol: Sn # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 129 - symbol: Sn # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137 - symbol: Sn # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 137born_effective_charge:- # 1 (F) - [ -1.038439510000000, -0.335048770000000, 0.000000000000000 ] - [ -0.335048770000000, -1.038439510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.722578310000000 ]- # 2 (F) - [ -1.038439510000000, 0.335048770000000, 0.000000000000000 ] - 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