# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60eadc1b-cb78-4760-bafa-87041b6772f6/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 Cd3SiO5 / P4/nmm (129) / materials id 13820](https://mdr.nims.go.jp/datasets/7d127e82-382b-4410-bffc-d57ae720941a) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.816264200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.816264200000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.809336730000000, 0.000000000000000, 0.200202550000000 ] mass: 15.999400 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.968804410000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.031195590000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - 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symbol: Cd # 120 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 113 - symbol: Cd # 121 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 122 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 123 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 124 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 125 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 126 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 127 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 121 - 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symbol: Cd # 136 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 137 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 138 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 139 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 140 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 141 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 142 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 143 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 144 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137born_effective_charge:- # 1 (O) - [ -2.167427990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.167427990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995074850000000 ]- # 2 (O) - [ -2.167427990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.167427990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995074850000000 ]- # 3 (O) - [ -2.364382670000000, 0.000000000000000, -0.557843420000000 ] - [ 0.000000000000000, -1.695817240000000, 0.000000000000000 ] - [ -0.538036400000000, 0.000000000000000, -2.122078230000000 ]- # 4 (O) - [ -2.364382670000000, 0.000000000000000, 0.557843420000000 ] - [ 0.000000000000000, -1.695817240000000, 0.000000000000000 ] - [ 0.538036400000000, 0.000000000000000, -2.122078230000000 ]- # 5 (O) - [ -1.695817240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364382670000000, 0.557843420000000 ] - [ 0.000000000000000, 0.538036400000000, -2.122078230000000 ]- # 6 (O) - [ -1.695817240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364382670000000, -0.557843420000000 ] - [ 0.000000000000000, -0.538036400000000, -2.122078230000000 ]- # 7 (O) - [ -1.695817240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364382670000000, 0.557843420000000 ] - [ 0.000000000000000, 0.538036400000000, -2.122078230000000 ]- # 8 (O) - [ -2.364382670000000, 0.000000000000000, -0.557843420000000 ] - [ 0.000000000000000, -1.695817240000000, 0.000000000000000 ] - [ -0.538036400000000, 0.000000000000000, -2.122078230000000 ]- # 9 (O) - [ -1.695817240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364382670000000, -0.557843420000000 ] - [ 0.000000000000000, -0.538036400000000, -2.122078230000000 ]- # 10 (O) - [ -2.364382670000000, 0.000000000000000, 0.557843420000000 ] - [ 0.000000000000000, -1.695817240000000, 0.000000000000000 ] - [ 0.538036400000000, 0.000000000000000, -2.122078230000000 ]- # 11 (Si) - [ 3.018174950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.018174950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.414942400000000 ]- # 12 (Si) - [ 3.018174950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.018174950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.414942400000000 ]- # 13 (Cd) - [ 2.177737090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.177737090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524754250000000 ]- # 14 (Cd) - [ 2.177737090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.177737090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524754250000000 ]- # 15 (Cd) - [ 2.545957900000000, -0.299991360000000, -0.114592740000000 ] - [ -0.299991360000000, 2.545957900000000, 0.114592740000000 ] - [ -0.057648110000000, 0.057648110000000, 2.271845570000000 ]- # 16 (Cd) - 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