# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77e1405a-be6e-430c-976e-1376c60e8eb7/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 SiO2 / Fd-3m (227) / materials id 8352](https://mdr.nims.go.jp/datasets/17c3135f-1edf-49a5-b8b4-23527db35cb6) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.717975615000000, 3.717975615000000 ] # a - [ 3.717975615000000, 0.000000000000000, 3.717975615000000 ] # b - [ 3.717975615000000, 3.717975615000000, 0.000000000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 15.999400 - symbol: Si # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.134481785728441, 0.134481785728441, 0.134481785728441 ] # a* - [ 0.134481785728441, -0.134481785728441, 0.134481785728441 ] # b* - [ 0.134481785728441, 0.134481785728441, -0.134481785728441 ] # c*unit_cell: lattice: - [ 7.435951230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.435951230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.435951230000000 ] # c points: - symbol: O # 1 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18supercell: lattice: - [ 7.435951230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.435951230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.435951230000000 ] # c points: - symbol: O # 1 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Si # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 18born_effective_charge:- # 1 (O) - [ -1.730202320000000, 0.724202820000000, 0.724202820000000 ] - [ 0.724202820000000, -1.730202320000000, -0.724202820000000 ] - [ 0.724202820000000, -0.724202820000000, -1.730202320000000 ]- # 2 (O) - [ -1.730202320000000, -0.724202820000000, -0.724202820000000 ] - [ -0.724202820000000, -1.730202320000000, -0.724202820000000 ] - [ -0.724202820000000, -0.724202820000000, -1.730202320000001 ]- # 3 (O) - [ -1.730202320000000, 0.724202820000000, -0.724202820000000 ] - [ 0.724202820000000, -1.730202320000000, 0.724202820000000 ] - [ -0.724202820000000, 0.724202820000000, -1.730202320000001 ]- # 4 (O) - [ -1.730202320000000, -0.724202820000000, 0.724202820000000 ] - [ -0.724202820000000, -1.730202320000000, 0.724202820000000 ] - [ 0.724202820000000, 0.724202820000000, -1.730202320000001 ]- # 5 (Si) - [ 3.460404640000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.460404640000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.460404640000001 ]- # 6 (Si) - [ 3.460404640000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.460404640000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.460404640000001 ]dielectric_constant: - [ 2.081173670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.081173670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.081173670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2551145300000000, 0.2082232700000000, 0.2082232700000000 ] - [ 0.0057943000000000, 0.0027114400000000, 0.0027025200000000 ] - [ 0.0199042000000000, -0.0255006200000000, 0.0048192600000000 ] - [ 0.0200552200000000, 0.0048126000000000, -0.0258156000000000 ] - [ -0.0013248900000000, -0.0010376500000000, -0.0010376500000000 ] - [ 0.0057943000000000, 0.0027025200000000, 0.0027114400000000 ] - [ -0.0009339900000000, 0.0023143400000000, -0.0026952700000000 ] - [ -0.0009605500000000, -0.0027179200000000, 0.0023356800000000 ] - [ 0.0079259800000000, -0.0010380200000000, -0.0064630800000000 ] - [ -0.0090814200000000, -0.0048758700000000, -0.0048758700000000 ] - [ -0.0009605500000000, 0.0023356800000000, -0.0027179200000000 ] - [ 0.0199042000000000, 0.0048192600000000, -0.0255006200000000 ] - [ 0.0079259800000000, -0.0064630800000000, -0.0010380200000000 ] - [ -0.0090978200000000, -0.0047535900000000, -0.0047535900000000 ] - [ 0.0200552200000000, -0.0258156000000000, 0.0048126000000000 ] - [ -0.0009339900000000, -0.0026952700000000, 0.0023143400000000 ] - [ 0.0061911800000000, 0.0025664500000000, 0.0025664500000000 ] - [ -0.0126033700000000, -0.0105211600000000, 0.0089639000000000 ] - [ 0.1055436000000000, -0.0793361000000000, -0.0793361000000000 ] - [ -0.0126033700000000, 0.0089639000000000, -0.0105211600000000 ] - [ -0.0126046700000000, 0.0089405800000000, -0.0104901200000000 ] - [ 0.1036289500000000, -0.0756778100000000, -0.0756778100000000 ] - [ -0.0126046700000000, -0.0104901200000000, 0.0089405800000000 ] - [ 0.0061006800000000, 0.0025327700000000, 0.0025327700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0061446200000000, -0.0105175000000000, -0.0105175000000000 ] - [ -0.0125820400000000, -0.0025402100000000, -0.0089572200000000 ] - [ -0.0126169900000000, 0.0025606300000000, -0.0089471900000000 ] - [ 0.0061547600000000, 0.0104942700000000, -0.0104942700000000 ] - [ 0.1036196600000000, -0.0758207400000000, -0.0758207400000000 ] - [ -0.0125820400000000, -0.0089572200000000, -0.0025402100000000 ] - [ -0.0126169900000000, 0.0089471900000000, -0.0025606300000000 ] - [ 0.1055539700000000, 0.0791921800000000, -0.0791921800000000 ] - [ -0.0125820400000000, 0.0089572200000000, 0.0025402100000000 ] - [ 0.1036196600000000, 0.0758207400000000, 0.0758207400000000 ] - [ 0.1055539700000000, -0.0791921800000000, 0.0791921800000000 ] - [ -0.0126169900000000, -0.0089471900000000, 0.0025606300000000 ] - [ -0.0125820400000000, 0.0025402100000000, 0.0089572200000000 ] - [ 0.0061446200000000, 0.0105175000000000, 0.0105175000000000 ] - [ 0.0061547600000000, -0.0104942700000000, 0.0104942700000000 ] - [ -0.0126169900000000, -0.0025606300000000, 0.0089471900000000 ] - [ -0.4800942100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0289646600000000, -0.0273317700000000, 0.0273317700000000 ] - [ -0.0235946900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0289646600000000, 0.0273317700000000, -0.0273317700000000 ] - [ 0.0227855300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0290192900000000, 0.0271343700000000, 0.0271343700000000 ] - [ 0.0227855300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0290192900000000, -0.0271343700000000, -0.0271343700000000 ]