# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/209b9f6a-6ed3-4546-a51f-f962bd73963e/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 Li3TaO4 / C2/c (15) / materials id 3151](https://mdr.nims.go.jp/datasets/0a1efd1e-3881-420b-b158-f89d7720c51c) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.228882360000000, -4.235362195000000, -0.004858155000000 ] # a - [ 4.228882360000000, 4.235362195000000, -0.004858155000000 ] # b - [ -4.203193680000000, 0.000000000000000, 8.260863940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.305764350000000, 0.058155450000000, 0.864916100000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.694235650000000, 0.941844550000000, 0.135083900000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.058155450000000, 0.305764350000000, 0.364916100000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.941844550000000, 0.694235650000000, 0.635083900000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.432277400000000, 0.195125700000000, 0.615167200000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.804874300000000, 0.567722600000000, 0.884832800000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.567722600000000, 0.804874300000000, 0.384832800000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.195125700000000, 0.432277400000000, 0.115167200000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.645519110000000, 0.438869850000000, 0.125116570000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.561130150000000, 0.354480890000000, 0.374883430000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.354480890000000, 0.561130150000000, 0.874883430000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.438869850000000, 0.645519110000000, 0.625116570000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.051688040000000, 0.831532440000000, 0.886658400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.831532440000000, 0.051688040000000, 0.386658400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.168467560000000, 0.948311960000000, 0.613341600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.948311960000000, 0.168467560000000, 0.113341600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.290095330000000, 0.042970910000000, 0.363294910000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.957029090000000, 0.709904670000000, 0.136705090000000 ] mass: 15.999400 - 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symbol: Li # 17 coordinates: [ 0.271097240000000, 0.896675370000000, 0.125116570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.771097240000000, 0.896675370000000, 0.125116570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.228902760000000, 0.896675370000000, 0.374883430000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.728902760000000, 0.896675370000000, 0.374883430000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.228902760000000, 0.103324630000000, 0.874883430000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.728902760000000, 0.103324630000000, 0.874883430000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.271097240000000, 0.103324630000000, 0.625116570000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.771097240000000, 0.103324630000000, 0.625116570000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.340979950000000, 0.376195550000000, 0.864916100000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 35 coordinates: [ 0.093149225000000, 0.381424150000000, 0.884832800000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.593149225000000, 0.381424150000000, 0.884832800000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 37 coordinates: [ 0.093149225000000, 0.618575850000000, 0.384832800000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.593149225000000, 0.618575850000000, 0.384832800000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.406850775000000, 0.618575850000000, 0.115167200000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 40 coordinates: [ 0.906850775000000, 0.618575850000000, 0.115167200000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 41 coordinates: [ 0.021097240000000, 0.396675370000000, 0.125116570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.521097240000000, 0.396675370000000, 0.125116570000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.478902760000000, 0.396675370000000, 0.374883430000000 ] mass: 6.941000 reduced_to: 19 - 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