# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/22bd93bf-b2e2-4c02-b1cf-6239382c0c36/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 SmAsO4 / I4_1/amd (141) / materials id 12929](https://mdr.nims.go.jp/datasets/187e6c88-b430-4954-88ef-4004a6d94f47) ## 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: - [ -3.591002995000000, 3.591002995000000, 3.184061100000000 ] # a - [ 3.591002995000000, -3.591002995000000, 3.184061100000000 ] # b - [ 3.591002995000000, 3.591002995000000, -3.184061100000000 ] # c points: - symbol: O # 1 coordinates: [ 0.602199000000001, 0.922172590000000, 0.680026410000001 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.672172590000000, 0.852199000000001, 0.180026410000001 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.672172590000000, 0.492146179999999, 0.819973589999999 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.242146179999999, 0.922172590000000, 0.319973589999999 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.077827410000000, 0.397800999999999, 0.319973589999999 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.147800999999999, 0.327827410000000, 0.819973589999999 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.507853820000001, 0.327827410000000, 0.180026410000001 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.077827410000000, 0.757853820000001, 0.680026410000001 ] mass: 15.999400 - symbol: As # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: Sm # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.139236865214589, 0.157032162479545 ] # a* - [ 0.139236865214589, 0.000000000000000, 0.157032162479545 ] # b* - [ 0.139236865214589, 0.139236865214589, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.182005990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.182005990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.368122200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.680026410000001, 0.922172590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.180026410000001, 0.000000000000000, 0.672172590000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.319973589999999, 0.500000000000000, 0.172172590000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.319973589999999, 0.922172590000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.819973589999999, 0.500000000000000, 0.577827410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.319973589999999, 0.827827410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.180026410000001, 0.327827410000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.180026410000001, 0.500000000000000, 0.577827410000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.180026410000001, 0.422172590000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.680026410000001, 0.500000000000000, 0.172172590000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.819973589999999, 0.000000000000000, 0.672172590000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.819973589999999, 0.422172590000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.319973589999999, 0.000000000000000, 0.077827410000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.819973589999999, 0.327827410000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.680026410000001, 0.827827410000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.680026410000001, 0.000000000000000, 0.077827410000000 ] mass: 15.999400 reduced_to: 8 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: Sm # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 22supercell: lattice: - [ 7.182005990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.182005990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.736244400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.680026410000001, 0.461086295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.680026410000001, 0.961086295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.180026410000001, 0.000000000000000, 0.336086295000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.180026410000001, 0.000000000000000, 0.836086295000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.319973589999999, 0.500000000000000, 0.086086295000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.319973589999999, 0.500000000000000, 0.586086295000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.319973589999999, 0.461086295000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.319973589999999, 0.961086295000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.819973589999999, 0.500000000000000, 0.288913705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.819973589999999, 0.500000000000000, 0.788913705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.319973589999999, 0.413913705000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.319973589999999, 0.913913705000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.180026410000001, 0.163913705000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.180026410000001, 0.663913705000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.180026410000001, 0.500000000000000, 0.288913705000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.180026410000001, 0.500000000000000, 0.788913705000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.180026410000001, 0.211086295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.180026410000001, 0.711086295000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.680026410000001, 0.500000000000000, 0.086086295000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 20 coordinates: [ 0.680026410000001, 0.500000000000000, 0.586086295000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 21 coordinates: [ 0.819973589999999, 0.000000000000000, 0.336086295000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.819973589999999, 0.000000000000000, 0.836086295000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.819973589999999, 0.211086295000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.819973589999999, 0.711086295000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 25 coordinates: [ 0.319973589999999, 0.000000000000000, 0.038913705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.319973589999999, 0.000000000000000, 0.538913705000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.819973589999999, 0.163913705000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.819973589999999, 0.663913705000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.680026410000001, 0.413913705000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.680026410000001, 0.913913705000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.680026410000001, 0.000000000000000, 0.038913705000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 32 coordinates: [ 0.680026410000001, 0.000000000000000, 0.538913705000000 ] mass: 15.999400 reduced_to: 15 - symbol: As # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 35 - symbol: Sm # 41 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 45 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 46 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 43nac: born_effective_charge: - # 1 (O) - [ -1.035683198333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.641033028333334, -0.524001090000000 ] - [ 0.000000000000000, -0.435945060000000, -2.153716781666667 ] - # 2 (O) - [ -2.641033028333334, 0.000000000000000, -0.524001090000000 ] - [ 0.000000000000000, -1.035683198333333, 0.000000000000000 ] - [ -0.435945060000000, 0.000000000000000, -2.153716781666667 ] - # 3 (O) - [ -2.641033028333334, 0.000000000000000, 0.524001090000000 ] - [ 0.000000000000000, -1.035683198333333, 0.000000000000000 ] - [ 0.435945060000000, 0.000000000000000, -2.153716781666667 ] - # 4 (O) - [ -1.035683198333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.641033028333334, 0.524001090000000 ] - [ 0.000000000000000, 0.435945060000000, -2.153716781666667 ] - # 5 (O) - [ -2.641033028333334, 0.000000000000000, -0.524001090000000 ] - [ 0.000000000000000, -1.035683198333333, 0.000000000000000 ] - [ -0.435945060000000, 0.000000000000000, -2.153716781666667 ] - # 6 (O) - [ -1.035683198333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.641033028333334, -0.524001090000000 ] - [ 0.000000000000000, -0.435945060000000, -2.153716781666667 ] - # 7 (O) - [ -1.035683198333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.641033028333334, 0.524001090000000 ] - [ 0.000000000000000, 0.435945060000000, -2.153716781666667 ] - # 8 (O) - [ -2.641033028333334, 0.000000000000000, 0.524001090000000 ] - [ 0.000000000000000, -1.035683198333333, 0.000000000000000 ] - [ 0.435945060000000, 0.000000000000000, -2.153716781666667 ] - # 9 (As) - [ 3.306761681666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.306761681666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.328536738333333 ] - # 10 (As) - [ 3.306761681666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.306761681666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.328536738333333 ] - # 11 (Sm) - [ 4.046670771666670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.046670771666670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286330388333333 ] - # 12 (Sm) - [ 4.046670771666670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.046670771666670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.286330388333333 ] dielectric_constant: - [ 3.459591099999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.459591099999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.925501510000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0113537705074261, 0.0026600544679673, -0.0276408394498457 ] - [ -0.0045382946730693, 0.0196921638747364, 0.0221725633022192 ] - [ -0.0276349589992066, 0.0077797122048892, -0.0087054648997781 ] - [ 0.0186414295773156, -0.0200315710955680, 0.0122976933917376 ] - [ 0.0191193696488666, -0.0179842857033940, -0.0145263612776461 ] - 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[ -0.1834019100000000, -0.3904881300000000, 0.0565353500000000 ] - [ 0.2788079500000000, 0.1242112500000000, 0.5456333799999999 ] - # 200 - [ 0.0134918600000000, -0.0276063400000000, -0.2241902400000000 ] - [ -0.0911519100000000, -0.6285763000000000, -0.8100884800000000 ] - [ 1.0592619100000000, 0.0227695900000000, 0.9006189500000000 ] - [ -0.0080035200000000, 0.0016497600000000, 0.1014016900000000 ] - [ 0.4143531600000000, -0.0903113800000000, -0.1382710300000000 ] - [ -0.2448586900000000, -0.0769629200000000, -0.0471938400000000 ] - [ 0.1512770300000000, -0.0140413400000000, -0.1880974800000000 ] - [ -0.1131613800000000, 0.6411699900000000, -0.8013412799999999 ] - [ 0.3149934200000000, -0.0199797700000000, 0.2447348000000000 ] - [ -0.2410443700000000, -0.0868976300000000, -0.1835028900000000 ] - [ -0.0673461400000000, -0.9360782300000000, -0.6604141700000000 ] - [ 0.0495448900000000, -0.5460335100000000, -0.4312074300000000 ] - [ -0.0552237500000000, -0.8748595900000000, 0.7999301200000000 ] - 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