# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/43537b74-6122-4d57-85c0-5d90752c3ad7/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 SrN6 / Fddd (70) / materials id 2131](https://mdr.nims.go.jp/datasets/f4804fc6-f59f-49f1-a56d-9a8e7f8a5722) ## 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, 5.752165545000000, 5.851167565000000 ] # a - 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symbol: Sr # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.375000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 100 coordinates: [ 0.875000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 101 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 104 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 108 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 111 coordinates: [ 0.125000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 99 - symbol: Sr # 112 coordinates: [ 0.625000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 99nac: born_effective_charge: - # 1 (N) - [ -1.921108091428571, 1.055456589999999, 0.063276530000000 ] - [ 0.950878120000000, -1.396810708571429, 0.143086400000000 ] - 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# 7 (N) - [ -1.921108091428571, 1.055456589999999, -0.063276530000000 ] - [ 0.950878120000000, -1.396810708571429, -0.143086400000000 ] - [ -0.118707890000000, -0.159380260000000, -0.534031448571428 ] - # 8 (N) - [ -1.921108091428571, -1.055456589999999, 0.063276530000000 ] - [ -0.950878120000000, -1.396810708571429, -0.143086400000000 ] - [ 0.118707890000000, -0.159380260000000, -0.534031448571428 ] - # 9 (N) - [ -1.921108091428571, -1.055456589999999, -0.063276530000000 ] - [ -0.950878120000000, -1.396810708571429, 0.143086400000000 ] - [ -0.118707890000000, 0.159380260000000, -0.534031448571428 ] - # 10 (N) - [ -1.921108091428571, 1.055456589999999, 0.063276530000000 ] - [ 0.950878120000000, -1.396810708571429, 0.143086400000000 ] - [ 0.118707890000000, 0.159380260000000, -0.534031448571428 ] - # 11 (N) - [ -1.921108091428571, 1.055456589999999, -0.063276530000000 ] - [ 0.950878120000000, -1.396810708571429, -0.143086400000000 ] - [ -0.118707890000000, -0.159380260000000, -0.534031448571428 ] - # 12 (N) - [ -1.921108091428571, -1.055456589999999, 0.063276530000000 ] - [ -0.950878120000000, -1.396810708571429, -0.143086400000000 ] - [ 0.118707890000000, -0.159380260000000, -0.534031448571428 ] - # 13 (Sr) - [ 3.281658328571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.822222171428573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.271400371428571 ] - # 14 (Sr) - [ 3.281658328571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.822222171428573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.271400371428571 ] dielectric_constant: - [ 3.708341160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.104120680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.313536020000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0105290714025323, -0.0259357941062368, -0.0107922768440801 ] - [ -0.0262023991187521, -0.0017316748898289, -0.0145063979849429 ] - 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