# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/25fbb245-4be6-4ca2-9ee4-a7de7efef276/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 [First-principles lattice thermal conductivity calculation for KTaO3 / Pm-3m (221) / materials id 3614](https://mdr.nims.go.jp/datasets/653ddb96-77c9-4bde-92c4-48328d095ecb) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.997036150000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ta # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 180.947880 reduced_to: 109 - symbol: Ta # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 180.947880 reduced_to: 109nac: born_effective_charge: - # 1 (O) - [ -1.700981448000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.765700207999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.700981448000001 ] - # 2 (O) - [ -1.700981448000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.700981448000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -6.765700207999999 ] - # 3 (O) - [ -6.765700207999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.700981448000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.700981448000001 ] - # 4 (K) - [ 1.171621291999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.171621291999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.171621291999998 ] - # 5 (Ta) - [ 8.996041812000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.996041812000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.996041812000003 ] dielectric_constant: - [ 5.750791649999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.750791649999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.750791649999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 3.99703615 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 11, 12 ] - 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