# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8d71ff8-8703-42e9-b087-8f9d93507124/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 LiSc(SiO3)2 / C2/c (15) / materials id 6553](https://mdr.nims.go.jp/datasets/bd9fb2d8-b716-4965-82e5-88c9a8be8a28) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.036390820000000, 0.204268960000000, 0.157290250000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.795731040000000, 0.963609180000000, 0.342709750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.204268960000000, 0.036390820000000, 0.657290250000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.377965020000000, 0.877626700000000, 0.148979990000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.122373300000000, 0.622034980000000, 0.351020010000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.877626700000000, 0.377965020000000, 0.648979990000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.612967080000000, 0.786964240000000, 0.223307690000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.387032920000000, 0.213035760000000, 0.776692310000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.786964240000000, 0.612967080000000, 0.723307690000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.213035760000000, 0.387032920000000, 0.276692310000000 ] mass: 28.085500 - symbol: Sc # 19 coordinates: [ 0.105777180000000, 0.894222820000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 20 coordinates: [ 0.894222820000000, 0.105777180000000, 0.750000000000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.102266685819034, -0.111268646868561, 0.037974938896660 ] # a* - [ 0.102266685819034, 0.111268646868561, 0.037974938896660 ] # b* - [ -0.000408657107732, 0.000000000000000, 0.198674125133563 ] # c*unit_cell: lattice: - [ 9.770892379999999, 0.000000000000000, 0.020097960000000 ] # a - [ 0.000000000000000, 8.987257670000000, 0.000000000000000 ] # b - [ -1.867626400000000, 0.000000000000000, 5.029526520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.244973680000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.755026320000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.744973680000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - 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