# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a25fe457-611f-4488-a060-9c3deac1c569/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 / P2_1/c (14) / materials id 6099](https://mdr.nims.go.jp/datasets/6af3ab57-096e-49fb-b17b-a89cf596d8fc) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.382374329999999, 0.000000000000000, -0.041820870000000 ] # a - [ 0.000000000000000, 8.970702310000000, 0.000000000000000 ] # b - 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symbol: Sc # 40 coordinates: [ 0.250783040000000, 0.355982560000000, 0.013806250000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.106682077771197, 0.000000000000000, 0.022266106648234 ] # a* - [ 0.000000000000000, 0.111473992274302, 0.000000000000000 ] # b* - [ 0.000853157782434, 0.000000000000000, 0.191403136217647 ] # c*unit_cell: lattice: - [ 9.382374329999999, 0.000000000000000, -0.041820870000000 ] # a - [ 0.000000000000000, 8.970702310000000, 0.000000000000000 ] # b - [ -1.091460420000000, 0.000000000000000, 5.229439850000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.247748600000000, 0.001231920000000, 0.011894060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.247748600000000, 0.498768080000000, 0.511894060000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.752251400000000, 0.998768080000000, 0.988105940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.752251400000000, 0.501231920000000, 0.488105940000000 ] mass: 6.941000 reduced_to: 4 - 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symbol: Si # 32 coordinates: [ 0.550123530000000, 0.163640890000000, 0.284979040000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.050156980000000, 0.836646940000000, 0.259506460000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.949843020000000, 0.336646940000000, 0.240493540000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.949843020000000, 0.163353060000000, 0.740493540000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.050156980000000, 0.663353060000000, 0.759506460000000 ] mass: 28.085500 reduced_to: 36 - symbol: Sc # 37 coordinates: [ 0.250783040000000, 0.144017440000000, 0.513806250000000 ] mass: 44.955912 reduced_to: 37 - symbol: Sc # 38 coordinates: [ 0.749216960000000, 0.644017440000000, 0.986193750000000 ] mass: 44.955912 reduced_to: 38 - symbol: Sc # 39 coordinates: [ 0.749216960000000, 0.855982560000000, 0.486193750000000 ] mass: 44.955912 reduced_to: 39 - symbol: Sc # 40 coordinates: [ 0.250783040000000, 0.355982560000000, 0.013806250000000 ] mass: 44.955912 reduced_to: 40supercell: lattice: - 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