# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b60733b-060b-4606-b583-bf20e5b352c6/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 K3TaO8 / I-42m (121) / materials id 4690](https://mdr.nims.go.jp/datasets/8c9538fd-7cbf-4178-97df-a2c246c49a75) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.273326320000000, 0.273326320000000, -1.293517360000000 ]- # 4 (O) - [ -0.794548830000000, -0.144910410000000, 0.354270870000000 ] - [ -0.144910420000000, -0.794548830000000, 0.354270870000000 ] - [ 0.273326320000000, 0.273326320000000, -1.293517360000000 ]- # 5 (O) - [ -1.256736180000000, -0.539396340000000, -0.060630340000000 ] - [ -0.539396340000000, -1.256736180000000, -0.060630340000000 ] - [ -0.112061810000000, -0.112061810000000, -0.401359950000000 ]- # 6 (O) - [ -1.256736180000000, 0.539396340000000, 0.060630340000000 ] - [ 0.539396340000000, -1.256736180000000, -0.060630340000000 ] - [ 0.112061810000000, -0.112061810000000, -0.401359950000000 ]- # 7 (O) - [ -1.256736180000000, 0.539396340000000, -0.060630340000000 ] - [ 0.539396340000000, -1.256736180000000, 0.060630340000000 ] - [ -0.112061810000000, 0.112061810000000, -0.401359950000000 ]- # 8 (O) - [ -1.256736180000000, -0.539396340000000, 0.060630340000000 ] - [ -0.539396340000000, -1.256736180000000, 0.060630340000000 ] - [ 0.112061810000000, 0.112061810000000, -0.401359950000000 ]- # 9 (K) - [ 1.304401690000000, -0.076761720000000, -0.000000000000000 ] - [ 0.076761720000000, 1.304401690000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.084307770000000 ]- # 10 (K) - [ 1.304401690000000, 0.076761720000000, 0.000000000000000 ] - [ -0.076761720000000, 1.304401690000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.084307770000000 ]- # 11 (K) - [ 1.308827160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.308827160000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.498952270000000 ]- # 12 (Ta) - [ 4.287509520000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.287509520000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.111941430000000 ]dielectric_constant: - [ 2.710630730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.710630730000000, 0.000000000000000 ] - 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