# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a61b5e1e-a4a4-49d3-a33d-01f8e91846ea/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 ScAsO4 / I4_1/amd (141) / materials id 546125](https://mdr.nims.go.jp/datasets/3608d8c5-3fe8-45ae-a8ba-faadb11a5509) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: As # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 43nac: born_effective_charge: - # 1 (O) - [ -2.752208269999998, 0.000000000000000, 0.521954360000000 ] - [ 0.000000000000000, -1.074346940000000, 0.000000000000000 ] - [ 0.401050280000000, 0.000000000000000, -2.146398960000000 ] - # 2 (O) - [ -2.752208269999998, 0.000000000000000, -0.521954360000000 ] - [ 0.000000000000000, -1.074346940000000, 0.000000000000000 ] - [ -0.401050280000000, 0.000000000000000, -2.146398960000000 ] - # 3 (O) - [ -1.074346940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.752208269999998, 0.521954360000000 ] - [ 0.000000000000000, 0.401050280000000, -2.146398960000000 ] - # 4 (O) - [ -2.752208269999998, 0.000000000000000, 0.521954360000000 ] - [ 0.000000000000000, -1.074346940000000, 0.000000000000000 ] - [ 0.401050280000000, 0.000000000000000, -2.146398960000000 ] - # 5 (O) - [ -1.074346940000000, 0.000000000000000, 0.000000000000000 ] - 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[ 0.1179145300000000, 0.0030664500000000, -2.2227750700000000 ] - [ -0.9534313200000000, -0.9330352900000000, 0.9465225200000000 ] - # 101 - [ -0.2234657000000000, -0.0841419600000000, 0.0509099400000000 ] - [ 0.9670975800000000, -0.0920248200000000, -0.8011398000000001 ] - [ 1.5716186700000001, -0.0112501500000000, 1.2358309600000001 ] - [ -0.6272017300000000, -0.1657346600000000, -0.5903361400000000 ] - [ -0.0070328800000000, -0.3042705600000000, 0.6527081400000000 ] - [ 0.0863942700000000, 0.1859933100000000, 0.0029080400000000 ] - [ -0.0402119600000000, 0.0062103900000000, -0.2472789800000000 ] - [ 0.4750140600000000, 0.0776436300000000, -0.3307646100000000 ] - [ 0.1734409100000000, 0.8389734799999999, 0.3498013200000000 ] - [ -0.0125027200000000, 0.7849362200000001, 0.4934869100000000 ] - [ -0.1918393700000000, -0.5046135300000001, 0.5355455500000000 ] - [ 0.1522252200000000, 1.0300614299999999, -0.6571096599999999 ] - [ -0.7206482200000001, 0.0726216400000000, -0.8245304700000000 ] - 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[ -1.5364471700000000, 0.0275617800000000, -2.2924485300000002 ] - [ -0.1579541900000000, 0.4045100300000000, 2.9463595100000002 ] - [ 0.0891912700000000, 0.7872708500000000, -0.4579070600000000 ] - [ 0.0934496300000000, 0.6437911300000000, 1.6624803300000000 ] - # 102 - [ 0.3602052500000000, 0.1030094700000000, -0.0931277300000000 ] - [ 0.1346885600000000, 0.2057527600000000, 0.0083178300000000 ] - [ 0.1875429800000000, -0.0276465700000000, 0.1170727300000000 ] - [ 0.1247554900000000, 0.1084189500000000, 0.3327296900000000 ] - [ 0.1195099900000000, -0.4265420300000000, 0.0048786900000000 ] - [ -0.0845733500000000, 0.0861164900000000, -0.1955687600000000 ] - [ 0.6084764899999999, -0.0109052800000000, -0.1732562900000000 ] - [ 0.7012740900000001, -0.0038958500000000, -0.6909475100000000 ] - [ 0.0028503400000000, 0.1374269100000000, -0.2398750300000000 ] - [ 0.0237382300000000, 0.4975409900000000, 0.2184820500000000 ] - [ -0.0196811000000000, 0.5971961299999999, -0.2762367900000000 ] - [ -0.0781824500000000, 0.1736092100000000, 0.1102874500000000 ] - 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