# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c9d8ef35-57c7-4cf2-8b41-aaf4d90a1397/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 Na2SO4 / Fddd (70) / materials id 4770](https://mdr.nims.go.jp/datasets/854f18f6-1147-4dba-b864-327daffbf3a8) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.894166320000000, 6.155889069999999 ] # a - 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symbol: S # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 100 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 101 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 104 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 108 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 109 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 111 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 99 - symbol: S # 112 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 99nac: born_effective_charge: - # 1 (O) - [ -1.284047620000000, 0.382360720000000, -0.329677170000000 ] - [ 0.395376020000000, -1.368378200000000, 0.324826100000000 ] - 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[ 0.372091090000000, 0.344659020000000, -1.332570939999999 ] - # 7 (O) - [ -1.284047620000000, 0.382360720000000, 0.329677170000000 ] - [ 0.395376020000000, -1.368378200000000, -0.324826100000000 ] - [ 0.372091090000000, -0.344659020000000, -1.332570939999999 ] - # 8 (O) - [ -1.284047620000000, -0.382360720000000, -0.329677170000000 ] - [ -0.395376020000000, -1.368378200000000, -0.324826100000000 ] - [ -0.372091090000000, -0.344659020000000, -1.332570939999999 ] - # 9 (Na) - [ 1.121286060000000, 0.000000000000000, 0.093692350000000 ] - [ 0.000000000000000, 1.120261690000000, 0.000000000000000 ] - [ 0.129068960000000, 0.000000000000000, 1.098924770000000 ] - # 10 (Na) - [ 1.121286060000000, 0.000000000000000, -0.093692350000000 ] - [ 0.000000000000000, 1.120261690000000, 0.000000000000000 ] - [ -0.129068960000000, 0.000000000000000, 1.098924770000000 ] - # 11 (Na) - [ 1.121286060000000, 0.000000000000000, -0.093692350000000 ] - [ 0.000000000000000, 1.120261690000000, 0.000000000000000 ] - [ -0.129068960000000, 0.000000000000000, 1.098924770000000 ] - # 12 (Na) - [ 1.121286060000000, 0.000000000000000, 0.093692350000000 ] - [ 0.000000000000000, 1.120261690000000, 0.000000000000000 ] - [ 0.129068960000000, 0.000000000000000, 1.098924770000000 ] - # 13 (S) - [ 2.893618360000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.232989420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.132434219999998 ] - # 14 (S) - [ 2.893618360000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.232989420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.132434219999998 ] dielectric_constant: - [ 2.246323320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.294826700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.266536390000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0227798054449330, -0.0172228167429936, 0.0091899427271480 ] - [ 0.0119020002541791, 0.0097627981912130, -0.0257493720588904 ] - 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