# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6893ca7-c594-45db-9b35-810aa87778ed/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 Li10Ge(PSe6)2 / P4_2mc (105) / materials id 696127](https://mdr.nims.go.jp/datasets/6c159605-96b5-452d-bbfe-40cff4f20244) ## 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: - [ 9.129821789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.129821789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.028955320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.232217060000000, 0.273102920000000, 0.288598830000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.767782940000000, 0.726897080000000, 0.288598830000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.273102920000000, 0.767782940000000, 0.788598830000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.726897080000000, 0.232217060000000, 0.788598830000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.232217060000000, 0.726897080000000, 0.288598830000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.767782940000000, 0.273102920000000, 0.288598830000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.273102920000000, 0.232217060000000, 0.788598830000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.726897080000000, 0.767782940000000, 0.788598830000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.951078640000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.451078640000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.543832400000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.043832400000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.258942830000000, 0.737913760000000, 0.027152360000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.741057170000000, 0.262086240000000, 0.027152360000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.262086240000000, 0.258942830000000, 0.527152360000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.737913760000000, 0.741057170000000, 0.527152360000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.262086240000000, 0.741057170000000, 0.527152360000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.737913760000000, 0.258942830000000, 0.527152360000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.258942830000000, 0.262086240000000, 0.027152360000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.741057170000000, 0.737913760000000, 0.027152360000000 ] mass: 6.941000 - symbol: Ge # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797173850000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.297173850000000 ] mass: 72.640000 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694992750000000 ] mass: 30.973762 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194992750000000 ] mass: 30.973762 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.509272560000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.009272560000000 ] mass: 30.973762 - symbol: Se # 27 coordinates: [ 0.000000000000000, 0.700968020000000, 0.411631770000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.299031980000000, 0.411631770000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.299031980000000, 0.000000000000000, 0.911631770000000 ] mass: 78.960000 - 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symbol: Se # 50 coordinates: [ 0.288885710000000, 0.500000000000000, 0.191916160000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.109531163148804, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.109531163148804, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076752124436635 ] # c*unit_cell: lattice: - [ 9.129821789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.129821789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.028955320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.232217060000000, 0.273102920000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.767782940000000, 0.726897080000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.273102920000000, 0.767782940000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.726897080000000, 0.232217060000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.232217060000000, 0.726897080000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.767782940000000, 0.273102920000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.273102920000000, 0.232217060000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.726897080000000, 0.767782940000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.951078640000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.451078640000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.543832400000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.043832400000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.258942830000000, 0.737913760000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.741057170000000, 0.262086240000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.262086240000000, 0.258942830000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.737913760000000, 0.741057170000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.262086240000000, 0.741057170000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.737913760000000, 0.258942830000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.258942830000000, 0.262086240000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.741057170000000, 0.737913760000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797173850000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.297173850000000 ] mass: 72.640000 reduced_to: 22 - 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symbol: Se # 32 coordinates: [ 0.500000000000000, 0.803249470000000, 0.106859730000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.196750530000000, 0.500000000000000, 0.606859730000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.803249470000000, 0.500000000000000, 0.606859730000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.000000000000000, 0.794644120000000, 0.102549910000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.000000000000000, 0.205355880000000, 0.102549910000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.205355880000000, 0.000000000000000, 0.602549910000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.794644120000000, 0.000000000000000, 0.602549910000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.500000000000000, 0.284807360000000, 0.400848860000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.500000000000000, 0.715192640000000, 0.400848860000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.284807360000000, 0.500000000000000, 0.900848860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.715192640000000, 0.500000000000000, 0.900848860000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.199867100000000, 0.790117630000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.000000000000000, 0.800132900000000, 0.790117630000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.800132900000000, 0.000000000000000, 0.290117630000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.199867100000000, 0.000000000000000, 0.290117630000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.711114290000000, 0.691916160000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.288885710000000, 0.691916160000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.711114290000000, 0.500000000000000, 0.191916160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.288885710000000, 0.500000000000000, 0.191916160000000 ] mass: 78.960000 reduced_to: 50supercell: lattice: - [ 9.129821789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.129821789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.028955320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.232217060000000, 0.273102920000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.767782940000000, 0.726897080000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.273102920000000, 0.767782940000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.726897080000000, 0.232217060000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.232217060000000, 0.726897080000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.767782940000000, 0.273102920000000, 0.288598830000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.273102920000000, 0.232217060000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.726897080000000, 0.767782940000000, 0.788598830000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.951078640000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.451078640000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.543832400000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.043832400000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.258942830000000, 0.737913760000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.741057170000000, 0.262086240000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.262086240000000, 0.258942830000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.737913760000000, 0.741057170000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.262086240000000, 0.741057170000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.737913760000000, 0.258942830000000, 0.527152360000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.258942830000000, 0.262086240000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.741057170000000, 0.737913760000000, 0.027152360000000 ] mass: 6.941000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.797173850000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.297173850000000 ] mass: 72.640000 reduced_to: 22 - symbol: P # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694992750000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194992750000000 ] mass: 30.973762 reduced_to: 24 - 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