# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/572e983a-7e1c-4f05-9296-41b0a7b8f31c/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 SnB4O7 / Pmn2_1 (31) / materials id 13252](https://mdr.nims.go.jp/datasets/bc53aba5-ec01-433d-8699-3b88c0a57ff5) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 10.865607049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.446136910000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.363205940000000, 0.635272435000000, 0.796089043333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 121 coordinates: [ 0.636794060000000, 0.135272435000000, 0.129422376666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.636794060000000, 0.635272435000000, 0.129422376666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.636794060000000, 0.135272435000000, 0.462755710000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.636794060000000, 0.635272435000000, 0.462755710000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.636794060000000, 0.135272435000000, 0.796089043333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.636794060000000, 0.635272435000000, 0.796089043333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.863205940000000, 0.364727565000000, 0.296089043333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.863205940000000, 0.864727565000000, 0.296089043333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.863205940000000, 0.364727565000000, 0.629422376666667 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.863205940000000, 0.864727565000000, 0.629422376666667 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.863205940000000, 0.364727565000000, 0.962755710000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.863205940000000, 0.864727565000000, 0.962755710000000 ] mass: 15.999400 reduced_to: 127 - symbol: Sn # 133 coordinates: [ 0.500000000000000, 0.415248955000000, 0.198961733333333 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 134 coordinates: [ 0.500000000000000, 0.915248955000000, 0.198961733333333 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 135 coordinates: [ 0.500000000000000, 0.415248955000000, 0.532295066666667 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 136 coordinates: [ 0.500000000000000, 0.915248955000000, 0.532295066666667 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 137 coordinates: [ 0.500000000000000, 0.415248955000000, 0.865628400000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 138 coordinates: [ 0.500000000000000, 0.915248955000000, 0.865628400000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 139 coordinates: [ 0.000000000000000, 0.084751045000000, 0.032295066666667 ] mass: 118.710000 reduced_to: 139 - symbol: Sn # 140 coordinates: [ 0.000000000000000, 0.584751045000000, 0.032295066666667 ] mass: 118.710000 reduced_to: 139 - symbol: Sn # 141 coordinates: [ 0.000000000000000, 0.084751045000000, 0.365628400000000 ] mass: 118.710000 reduced_to: 139 - symbol: Sn # 142 coordinates: [ 0.000000000000000, 0.584751045000000, 0.365628400000000 ] mass: 118.710000 reduced_to: 139 - symbol: Sn # 143 coordinates: [ 0.000000000000000, 0.084751045000000, 0.698961733333333 ] mass: 118.710000 reduced_to: 139 - symbol: Sn # 144 coordinates: [ 0.000000000000000, 0.584751045000000, 0.698961733333333 ] mass: 118.710000 reduced_to: 139born_effective_charge:- # 1 (B) - [ 2.388174780000000, 0.186541000000000, -0.014991960000000 ] - [ -0.147146710000000, 2.820625490000000, 0.189415480000000 ] - [ 0.129974020000000, 0.104963710000000, 2.657523550000000 ]- # 2 (B) - [ 3.125296160000000, 0.229030650000000, 0.034625730000000 ] - [ 0.221668460000000, 2.160521960000000, 0.075806370000000 ] - [ 0.144609280000000, 0.128741090000000, 2.425401710000000 ]- # 3 (B) - [ 3.125296160000000, 0.229030650000000, -0.034625730000000 ] - [ 0.221668460000000, 2.160521960000000, -0.075806370000000 ] - [ -0.144609280000000, -0.128741090000000, 2.425401710000000 ]- # 4 (B) - [ 2.388174780000000, 0.186541000000000, 0.014991960000000 ] - [ -0.147146710000000, 2.820625490000000, -0.189415480000000 ] - [ -0.129974020000000, -0.104963710000000, 2.657523550000000 ]- # 5 (B) - [ 2.388174780000000, -0.186541000000000, -0.014991960000000 ] - [ 0.147146710000000, 2.820625490000000, -0.189415480000000 ] - [ 0.129974020000000, -0.104963710000000, 2.657523550000000 ]- # 6 (B) - [ 2.388174780000000, -0.186541000000000, 0.014991960000000 ] - [ 0.147146710000000, 2.820625490000000, 0.189415480000000 ] - [ -0.129974020000000, 0.104963710000000, 2.657523550000000 ]- # 7 (B) - 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