# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da392d1a-4db4-4cf2-8309-6fc007258f2e/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 Mg4Ta2O9 / P-3c1 (165) / materials id 17481](https://mdr.nims.go.jp/datasets/abdf6dd3-bd54-4150-9f25-22f93daac45e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.165835790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.582917890000000, 4.473745030000000, 0.000000000000000 ] # b - 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symbol: Ta # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.357205580000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142794420000000 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.142794420000000 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.142794420000000 ] mass: 180.947880 reduced_to: 117 - symbol: Ta # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.142794420000000 ] mass: 180.947880 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.687257560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.385116740000000, -0.141953430000000 ] - [ -0.000000000000000, -0.165605990000000, -2.343090590000000 ]- # 2 (O) - [ -1.710651945000000, 0.563843516318198, 0.122935276646483 ] - [ 0.563843513106502, -2.361722355000000, 0.070976714862604 ] - [ 0.143418994228039, 0.082802995160290, -2.343090590000000 ]- # 3 (O) - [ -1.710651945000000, -0.563843514135227, -0.122935276646483 ] - [ -0.563843515289473, -2.361722355000000, 0.070976715137396 ] - [ -0.143418994228039, 0.082802994839710, -2.343090590000000 ]- # 4 (O) - [ -2.687257560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.385116740000000, -0.141953430000000 ] - [ -0.000000000000000, -0.165605990000000, -2.343090590000000 ]- # 5 (O) - [ -1.710651945000000, 0.563843516318198, 0.122935276646483 ] - [ 0.563843513106502, -2.361722355000000, 0.070976714862604 ] - [ 0.143418994228039, 0.082802995160290, -2.343090590000000 ]- # 6 (O) - [ -1.710651945000000, -0.563843514135227, -0.122935276646483 ] - [ -0.563843515289473, -2.361722355000000, 0.070976715137396 ] - [ -0.143418994228039, 0.082802994839710, -2.343090590000000 ]- # 7 (O) - [ -3.100935020000000, 0.229408410000000, 0.735242470000000 ] - [ 0.192046060000000, -1.389781840000000, 0.010072030000000 ] - [ 0.918471400000000, 0.057337070000000, -1.974911220000000 ]- # 8 (O) - [ -2.000065273733176, -0.827633504049694, -0.358898600432724 ] - [ -0.864995854581869, -2.490651586266824, -0.641774671390106 ] - [ -0.409580341735717, -0.824088100719579, -1.974911220000000 ]- # 9 (O) - [ -1.635074996204187, 0.654268621392775, -0.376343869567276 ] - [ 0.616906267341040, -2.855641863795813, 0.631702641390106 ] - [ -0.508891058264283, 0.766751030719579, -1.974911220000000 ]- # 10 (O) - [ -2.000065271883197, 0.827633504049694, 0.358898600432724 ] - [ 0.864995853485280, -2.490651588116802, -0.641774672192339 ] - [ 0.409580339893663, -0.824088100719579, -1.974911220000000 ]- # 11 (O) - [ -1.635074997666650, -0.654268621392775, 0.376343869567276 ] - [ -0.616906270069329, -2.855641862333349, 0.631702640548878 ] - [ 0.508891059978173, 0.766751030719579, -1.974911220000000 ]- # 12 (O) - [ -3.100935020512789, -0.229408410000000, -0.735242470000000 ] - [ -0.192046056175121, -1.389781839487212, 0.010072031643461 ] - [ -0.918471399871837, 0.057337070000000, -1.974911220000000 ]- # 13 (O) - [ -3.100935020512789, -0.229408410000000, -0.735242470000000 ] - [ -0.192046056175121, -1.389781839487212, 0.010072031643461 ] - [ -0.918471399871837, 0.057337070000000, -1.974911220000000 ]- # 14 (O) - [ -1.635074997666650, -0.654268621392775, 0.376343869567276 ] - [ -0.616906270069329, -2.855641862333349, 0.631702640548878 ] - [ 0.508891059978173, 0.766751030719579, -1.974911220000000 ]- # 15 (O) - [ -2.000065271883197, 0.827633504049694, 0.358898600432724 ] - [ 0.864995853485280, -2.490651588116802, -0.641774672192339 ] - [ 0.409580339893663, -0.824088100719579, -1.974911220000000 ]- # 16 (O) - [ -1.635074996204187, 0.654268621392775, -0.376343869567276 ] - [ 0.616906267341040, -2.855641863795813, 0.631702641390106 ] - [ -0.508891058264283, 0.766751030719579, -1.974911220000000 ]- # 17 (O) - [ -2.000065273733176, -0.827633504049694, -0.358898600432724 ] - [ -0.864995854581869, -2.490651586266824, -0.641774671390106 ] - [ -0.409580341735717, -0.824088100719579, -1.974911220000000 ]- # 18 (O) - [ -3.100935020000000, 0.229408410000000, 0.735242470000000 ] - [ 0.192046060000000, -1.389781840000000, 0.010072030000000 ] - [ 0.918471400000000, 0.057337070000000, -1.974911220000000 ]- # 19 (Mg) - [ 2.369396100000000, -0.051967040000000, 0.000000000000000 ] - [ 0.051967050000000, 2.369396100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.728435790000000 ]- # 20 (Mg) - [ 2.369396095657858, 0.051967047520811, 0.000000000000000 ] - [ -0.051967042479189, 2.369396104342142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.728435790000000 ]- # 21 (Mg) - [ 2.369396100000000, -0.051967040000000, 0.000000000000000 ] - [ 0.051967050000000, 2.369396100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.728435790000000 ]- # 22 (Mg) - [ 2.369396095657858, 0.051967047520811, 0.000000000000000 ] - [ -0.051967042479189, 2.369396104342142, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.728435790000000 ]- # 23 (Mg) - [ 2.350942230000000, -0.034911750000000, 0.000000000000000 ] - [ 0.034911750000000, 2.350942230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.557422360000000 ]- # 24 (Mg) - [ 2.350942229991928, 0.034911750013981, 0.000000000000000 ] - [ -0.034911749986019, 2.350942230008072, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.557422360000000 ]- # 25 (Mg) - [ 2.350942230000000, -0.034911750000000, 0.000000000000000 ] - [ 0.034911750000000, 2.350942230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.557422360000000 ]- # 26 (Mg) - [ 2.350942229991928, 0.034911750013981, 0.000000000000000 ] - [ -0.034911749986019, 2.350942230008072, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.557422360000000 ]- # 27 (Ta) - [ 5.070017680000000, 0.071549240000000, 0.000000000000000 ] - [ -0.071549250000000, 5.070017680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.153511400000000 ]- # 28 (Ta) - [ 5.070017684346670, -0.071549247528653, 0.000000000000000 ] - [ 0.071549242471346, 5.070017675653330, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.153511400000000 ]- # 29 (Ta) - [ 5.070017680000000, 0.071549240000000, 0.000000000000000 ] - [ -0.071549250000000, 5.070017680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.153511400000000 ]- # 30 (Ta) - [ 5.070017684346670, -0.071549247528653, 0.000000000000000 ] - [ 0.071549242471346, 5.070017675653330, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.153511400000000 ]dielectric_constant: - [ 3.906833100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.906833110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.838459620000000 ]displacements:- atom: 1 displacement: [ -0.0049999999893199, 0.0086602540440106, 0.0000000000000000 ] forces: - [ 0.0828342100000000, -0.0957682300000000, -0.0286549600000000 ] - [ -0.0040801800000000, -0.0014134600000000, -0.0003274000000000 ] - [ -0.0015302300000000, 0.0019859700000000, -0.0000403400000000 ] - [ 0.0012397300000000, 0.0003852500000000, -0.0000606600000000 ] - 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