# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f9b9b23-8a39-4ba2-a830-4bae9b62071f/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 Li10Si(PSe6)2 / P4_2mc (105) / materials id 706277](https://mdr.nims.go.jp/datasets/cee4ad22-c6d8-4e9b-a4ea-45bd95728bc9) ## 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: "P4_2mc" number: 105 Hall_symbol: "P 4c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.121557360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.121557360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.982998850000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.236150240000000, 0.272608870000000, 0.289228020000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.763849760000000, 0.727391130000000, 0.289228020000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.272608870000000, 0.763849760000000, 0.789228020000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.727391130000000, 0.236150240000000, 0.789228020000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.236150240000000, 0.727391130000000, 0.289228020000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.763849760000000, 0.272608870000000, 0.289228020000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.272608870000000, 0.236150240000000, 0.789228020000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.727391130000000, 0.763849760000000, 0.789228020000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.950912230000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450912230000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.544796970000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.044796970000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.259113350000000, 0.740038630000000, 0.025809360000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.740886650000000, 0.259961370000000, 0.025809360000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.259961370000000, 0.259113350000000, 0.525809360000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.740038630000000, 0.740886650000000, 0.525809360000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.259961370000000, 0.740886650000000, 0.525809360000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.740038630000000, 0.259113350000000, 0.525809360000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.259113350000000, 0.259961370000000, 0.025809360000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.740886650000000, 0.740038630000000, 0.025809360000000 ] mass: 6.941000 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797968570000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.297968570000000 ] mass: 28.085500 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694755820000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194755820000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509038030000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.009038030000000 ] mass: 30.973762 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.700840100000000, 0.410688160000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.299159900000000, 0.410688160000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.299159900000000, 0.000000000000000, 0.910688160000000 ] mass: 78.960000 - 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symbol: Se # 40 coordinates: [ 0.500000000000000, 0.708275060000000, 0.398746040000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.291724940000000, 0.500000000000000, 0.898746040000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.708275060000000, 0.500000000000000, 0.898746040000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.200162490000000, 0.790138830000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.799837510000000, 0.790138830000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.799837510000000, 0.000000000000000, 0.290138830000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.200162490000000, 0.000000000000000, 0.290138830000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.704021950000000, 0.695864590000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.295978050000000, 0.695864590000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.704021950000000, 0.500000000000000, 0.195864590000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.295978050000000, 0.500000000000000, 0.195864590000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.109630401973375, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109630401973375, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077023807176876 ] # c*unit_cell: lattice: - [ 9.121557360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.121557360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.982998850000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.236150240000000, 0.272608870000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.763849760000000, 0.727391130000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.272608870000000, 0.763849760000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.727391130000000, 0.236150240000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.236150240000000, 0.727391130000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.763849760000000, 0.272608870000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.272608870000000, 0.236150240000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.727391130000000, 0.763849760000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.950912230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450912230000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.544796970000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.044796970000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.259113350000000, 0.740038630000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.740886650000000, 0.259961370000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.259961370000000, 0.259113350000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.740038630000000, 0.740886650000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.259961370000000, 0.740886650000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.740038630000000, 0.259113350000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.259113350000000, 0.259961370000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.740886650000000, 0.740038630000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797968570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.297968570000000 ] mass: 28.085500 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694755820000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194755820000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509038030000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.009038030000000 ] mass: 30.973762 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.700840100000000, 0.410688160000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.299159900000000, 0.410688160000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.299159900000000, 0.000000000000000, 0.910688160000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.700840100000000, 0.000000000000000, 0.910688160000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.196814850000000, 0.107042760000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.803185150000000, 0.107042760000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.196814850000000, 0.500000000000000, 0.607042760000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.803185150000000, 0.500000000000000, 0.607042760000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.794222980000000, 0.102311010000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.000000000000000, 0.205777020000000, 0.102311010000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.205777020000000, 0.000000000000000, 0.602311010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.794222980000000, 0.000000000000000, 0.602311010000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.291724940000000, 0.398746040000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.708275060000000, 0.398746040000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.291724940000000, 0.500000000000000, 0.898746040000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.708275060000000, 0.500000000000000, 0.898746040000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.200162490000000, 0.790138830000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.799837510000000, 0.790138830000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.799837510000000, 0.000000000000000, 0.290138830000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.200162490000000, 0.000000000000000, 0.290138830000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.704021950000000, 0.695864590000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.295978050000000, 0.695864590000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.704021950000000, 0.500000000000000, 0.195864590000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.295978050000000, 0.500000000000000, 0.195864590000000 ] mass: 78.960000 reduced_to: 50supercell: lattice: - [ 9.121557360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.121557360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.982998850000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.236150240000000, 0.272608870000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.763849760000000, 0.727391130000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.272608870000000, 0.763849760000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.727391130000000, 0.236150240000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.236150240000000, 0.727391130000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.763849760000000, 0.272608870000000, 0.289228020000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.272608870000000, 0.236150240000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.727391130000000, 0.763849760000000, 0.789228020000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.950912230000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.450912230000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.544796970000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.044796970000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.259113350000000, 0.740038630000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.740886650000000, 0.259961370000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.259961370000000, 0.259113350000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.740038630000000, 0.740886650000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.259961370000000, 0.740886650000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.740038630000000, 0.259113350000000, 0.525809360000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.259113350000000, 0.259961370000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.740886650000000, 0.740038630000000, 0.025809360000000 ] mass: 6.941000 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797968570000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.297968570000000 ] mass: 28.085500 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694755820000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194755820000000 ] mass: 30.973762 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509038030000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.009038030000000 ] mass: 30.973762 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.700840100000000, 0.410688160000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.299159900000000, 0.410688160000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.299159900000000, 0.000000000000000, 0.910688160000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.700840100000000, 0.000000000000000, 0.910688160000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.196814850000000, 0.107042760000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.803185150000000, 0.107042760000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.196814850000000, 0.500000000000000, 0.607042760000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.803185150000000, 0.500000000000000, 0.607042760000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.794222980000000, 0.102311010000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.000000000000000, 0.205777020000000, 0.102311010000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.205777020000000, 0.000000000000000, 0.602311010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.794222980000000, 0.000000000000000, 0.602311010000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.291724940000000, 0.398746040000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.708275060000000, 0.398746040000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.291724940000000, 0.500000000000000, 0.898746040000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.708275060000000, 0.500000000000000, 0.898746040000000 ] mass: 78.960000 reduced_to: 42 - 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