# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/20120906-d1fa-4a06-8297-878ab78d81ac/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 MgUO4 / Imma (74) / materials id 7858](https://mdr.nims.go.jp/datasets/9e67f39c-5ce6-4714-bf8c-0969d0ce3076) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.263395090000000, 3.434811300000000, 3.285495925000000 ] # a - 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symbol: U # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.018070503476350 ] mass: 238.028910 reduced_to: 85 - symbol: U # 95 coordinates: [ 0.000000000000000, 0.250000000000000, 0.518070503476350 ] mass: 238.028910 reduced_to: 85 - symbol: U # 96 coordinates: [ 0.500000000000000, 0.250000000000000, 0.518070503476350 ] mass: 238.028910 reduced_to: 85nac: born_effective_charge: - # 1 (O) - [ -0.835934738333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.094254631666669, 0.377372960000000 ] - [ 0.000000000000000, 0.450365680000000, -1.988167480000000 ] - # 2 (O) - [ -0.835934738333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.094254631666669, 0.377372960000000 ] - [ 0.000000000000000, 0.450365680000000, -1.988167480000000 ] - # 3 (O) - [ -0.835934738333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.094254631666669, -0.377372960000000 ] - [ 0.000000000000000, -0.450365680000000, -1.988167480000000 ] - # 4 (O) - 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