# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/751f190a-e749-49f9-be64-70e960af1cdf/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 Li2Ti3ZnO8 / P2_13 (198) / materials id 774797](https://mdr.nims.go.jp/datasets/dcf59434-7241-4986-921a-4d8c2cc90352) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.336156580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.336156580000001, 0.000000000000000 ] # b - 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symbol: Ti # 10 coordinates: [ 0.127588930000000, 0.364293580000000, 0.880551860000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.135706420000000, 0.119448140000000, 0.627588930000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.364293580000000, 0.880551860000000, 0.127588930000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.372411070000000, 0.635706420000000, 0.380551860000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.380551860000000, 0.372411070000000, 0.635706420000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.619448140000000, 0.872411070000000, 0.864293580000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.627588930000000, 0.135706420000000, 0.119448140000000 ] mass: 47.867000 - symbol: Ti # 17 coordinates: [ 0.635706420000000, 0.380551860000000, 0.372411070000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.864293580000000, 0.619448140000000, 0.872411070000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.872411070000000, 0.864293580000000, 0.619448140000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.880551860000000, 0.127588930000000, 0.364293580000000 ] mass: 47.867000 - symbol: Zn # 21 coordinates: [ 0.246964900000000, 0.746964900000000, 0.753035100000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.253035100000000, 0.253035100000000, 0.253035100000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.746964900000000, 0.753035100000000, 0.246964900000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.753035100000000, 0.246964900000000, 0.746964900000000 ] mass: 65.380000 - symbol: O # 25 coordinates: [ 0.109054270000000, 0.126964020000000, 0.389444910000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.110555090000000, 0.890945730000000, 0.626964020000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.111617540000000, 0.611617540000000, 0.888382460000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.123680390000000, 0.142161400000000, 0.859120040000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.126964020000000, 0.389444910000000, 0.109054270000000 ] mass: 15.999400 - 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[ 0.000000000000000, 8.336156580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.336156580000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.003105310000000, 0.496894690000000, 0.503105310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.124260110000000, 0.875739890000000, 0.375739890000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.375739890000000, 0.124260110000000, 0.875739890000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.496894690000000, 0.503105310000000, 0.003105310000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.503105310000000, 0.003105310000000, 0.496894690000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.624260110000000, 0.624260110000000, 0.624260110000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.875739890000000, 0.375739890000000, 0.124260110000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.996894690000000, 0.996894690000000, 0.996894690000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.119448140000000, 0.627588930000000, 0.135706420000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.127588930000000, 0.364293580000000, 0.880551860000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.135706420000000, 0.119448140000000, 0.627588930000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.364293580000000, 0.880551860000000, 0.127588930000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.372411070000000, 0.635706420000000, 0.380551860000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.380551860000000, 0.372411070000000, 0.635706420000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.619448140000000, 0.872411070000000, 0.864293580000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.627588930000000, 0.135706420000000, 0.119448140000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.635706420000000, 0.380551860000000, 0.372411070000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.864293580000000, 0.619448140000000, 0.872411070000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.872411070000000, 0.864293580000000, 0.619448140000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.880551860000000, 0.127588930000000, 0.364293580000000 ] mass: 47.867000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.246964900000000, 0.746964900000000, 0.753035100000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.253035100000000, 0.253035100000000, 0.253035100000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.746964900000000, 0.753035100000000, 0.246964900000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.753035100000000, 0.246964900000000, 0.746964900000000 ] mass: 65.380000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.109054270000000, 0.126964020000000, 0.389444910000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.110555090000000, 0.890945730000000, 0.626964020000000 ] mass: 15.999400 reduced_to: 26 - 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symbol: O # 54 coordinates: [ 0.888382460000000, 0.111617540000000, 0.611617540000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.889444910000000, 0.390945730000000, 0.873035980000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.890945730000000, 0.626964020000000, 0.110555090000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 8.336156580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.336156580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.336156580000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.003105310000000, 0.496894690000000, 0.503105310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.124260110000000, 0.875739890000000, 0.375739890000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.375739890000000, 0.124260110000000, 0.875739890000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.496894690000000, 0.503105310000000, 0.003105310000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.503105310000000, 0.003105310000000, 0.496894690000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.624260110000000, 0.624260110000000, 0.624260110000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.875739890000000, 0.375739890000000, 0.124260110000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.996894690000000, 0.996894690000000, 0.996894690000000 ] mass: 6.941000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.119448140000000, 0.627588930000000, 0.135706420000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.127588930000000, 0.364293580000000, 0.880551860000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.135706420000000, 0.119448140000000, 0.627588930000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.364293580000000, 0.880551860000000, 0.127588930000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.372411070000000, 0.635706420000000, 0.380551860000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.380551860000000, 0.372411070000000, 0.635706420000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.619448140000000, 0.872411070000000, 0.864293580000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.627588930000000, 0.135706420000000, 0.119448140000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.635706420000000, 0.380551860000000, 0.372411070000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.864293580000000, 0.619448140000000, 0.872411070000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.872411070000000, 0.864293580000000, 0.619448140000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.880551860000000, 0.127588930000000, 0.364293580000000 ] mass: 47.867000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.246964900000000, 0.746964900000000, 0.753035100000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.253035100000000, 0.253035100000000, 0.253035100000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.746964900000000, 0.753035100000000, 0.246964900000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.753035100000000, 0.246964900000000, 0.746964900000000 ] mass: 65.380000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.109054270000000, 0.126964020000000, 0.389444910000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.110555090000000, 0.890945730000000, 0.626964020000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.111617540000000, 0.611617540000000, 0.888382460000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.123680390000000, 0.142161400000000, 0.859120040000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.126964020000000, 0.389444910000000, 0.109054270000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.139320720000000, 0.360679280000000, 0.639320720000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.140879960000000, 0.623680390000000, 0.357838600000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.142161400000000, 0.859120040000000, 0.123680390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.357838600000000, 0.140879960000000, 0.623680390000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.359120040000000, 0.376319610000000, 0.857838600000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.360679280000000, 0.639320720000000, 0.139320720000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.373035980000000, 0.610555090000000, 0.609054270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.376319610000000, 0.857838600000000, 0.359120040000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.388382460000000, 0.388382460000000, 0.388382460000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.389444910000000, 0.109054270000000, 0.126964020000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.390945730000000, 0.873035980000000, 0.889444910000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.609054270000000, 0.373035980000000, 0.610555090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.610555090000000, 0.609054270000000, 0.373035980000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.611617540000000, 0.888382460000000, 0.111617540000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.623680390000000, 0.357838600000000, 0.140879960000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.626964020000000, 0.110555090000000, 0.890945730000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.639320720000000, 0.139320720000000, 0.360679280000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.640879960000000, 0.876319610000000, 0.642161400000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.642161400000000, 0.640879960000000, 0.876319610000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.857838600000000, 0.359120040000000, 0.376319610000000 ] mass: 15.999400 reduced_to: 49 - 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