# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0c939502-f44b-443d-b604-d045f4d417e2/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 La(BO2)3 / C2/c (15) / materials id 4658](https://mdr.nims.go.jp/datasets/7a603d7a-e378-40a6-951a-ab5b110b2ecb) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.940502245044017, -4.073408455000001, 0.000000000000000 ] # a - 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[ 0.403417920000000, -1.817431588000000, 0.366448040000000 ] - [ -0.301393819000000, 0.328443460000000, -1.955969039000000 ] - # 11 (O) - [ -1.951782800000000, -0.405950850000000, -0.369396440000000 ] - [ -0.403417920000000, -1.817431588000000, -0.366448040000000 ] - [ -0.301393819000000, -0.328443460000000, -1.955969039000000 ] - # 12 (O) - [ -1.951782800000000, 0.405950850000000, -0.369396440000000 ] - [ 0.403417920000000, -1.817431588000000, 0.366448040000000 ] - [ -0.301393819000000, 0.328443460000000, -1.955969039000000 ] - # 13 (O) - [ -1.593602420000000, 0.016107320000000, -0.461119390000000 ] - [ -0.000696840000000, -2.706401768000000, -0.622624270000000 ] - [ -0.504469289000000, -0.646280880000000, -1.580900569000000 ] - # 14 (O) - [ -1.593602420000000, -0.016107320000000, -0.461119390000000 ] - [ 0.000696840000000, -2.706401768000000, 0.622624270000000 ] - [ -0.504469289000000, 0.646280880000000, -1.580900569000000 ] - # 15 (O) - [ -1.593602420000000, 0.016107320000000, -0.461119390000000 ] - [ -0.000696840000000, -2.706401768000000, -0.622624270000000 ] - [ -0.504469289000000, -0.646280880000000, -1.580900569000000 ] - # 16 (O) - [ -1.593602420000000, -0.016107320000000, -0.461119390000000 ] - [ 0.000696840000000, -2.706401768000000, 0.622624270000000 ] - [ -0.504469289000000, 0.646280880000000, -1.580900569000000 ] - # 17 (O) - [ -1.757271670000000, -0.686112530000000, -0.210790730000000 ] - [ -0.807557170000000, -1.981693008000001, -0.607513070000000 ] - [ -0.223875939000000, -0.605198610000000, -1.885589659000000 ] - # 18 (O) - [ -1.757271670000000, 0.686112530000000, -0.210790730000000 ] - [ 0.807557170000000, -1.981693008000001, 0.607513070000000 ] - [ -0.223875939000000, 0.605198610000000, -1.885589659000000 ] - # 19 (La) - [ 4.163162680000000, 0.000000000000000, 0.227985710000000 ] - [ 0.000000000000000, 4.214953911999999, 0.000000000000000 ] - [ 0.257093911000000, 0.000000000000000, 4.242981191000001 ] - # 20 (La) - [ 4.163162680000000, 0.000000000000000, 0.227985710000000 ] - [ 0.000000000000000, 4.214953911999999, 0.000000000000000 ] - [ 0.257093911000000, 0.000000000000000, 4.242981191000001 ] dielectric_constant: - [ 3.294520480000000, 0.000000000000000, 0.169330650000000 ] - [ 0.000000000000000, 3.554617910000000, 0.000000000000000 ] - [ 0.169328550000000, 0.000000000000000, 3.333236160000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0132658699364552, -0.0103089707291949, 0.0248544124318733 ] - [ -0.0035689541986102, -0.0273287248057863, -0.0118491926483548 ] - [ 0.0038028449479625, -0.0195936958870330, -0.0223969964903382 ] - [ 0.0015358297267450, -0.0031113093315213, 0.0297986741532914 ] - [ 0.0291370241836645, -0.0063264467391909, 0.0033181159378077 ] - [ 0.0283034659450595, 0.0048689660417112, -0.0086721960991160 ] - [ 0.0167195406368993, 0.0199613046924309, 0.0148997743562448 ] - [ -0.0112699890952513, 0.0136367634663663, -0.0242286200175597 ] - [ 0.0252504394044340, 0.0152962084996037, 0.0053330399791917 ] - [ -0.0033459687625100, 0.0276777512211906, 0.0110791055766334 ] - 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[ 0.0926308600000000, -0.4856362900000000, 0.2620646700000000 ] - # 103 - [ -0.2964318400000000, -0.4165644900000000, 0.3056872600000000 ] - [ -0.3678481200000000, 0.0769364800000000, -0.2250244800000000 ] - [ -0.0932092700000000, -0.0976278600000000, -0.1362065500000000 ] - [ -0.3139949600000000, -0.4619928600000000, -0.9077642299999999 ] - [ -0.5449936000000000, -0.2180833900000000, -0.7886751700000000 ] - [ -1.5579997600000000, -0.4217553800000000, -0.9548372700000001 ] - [ -0.6125517300000001, -0.9465771500000000, -0.4927759800000000 ] - [ 0.1725744800000000, -0.2746639000000000, -0.6951286299999999 ] - [ 0.2512642900000000, 0.3250315000000000, 0.3011834500000000 ] - [ 0.2698905900000000, -1.3053352500000002, 0.3309394600000000 ] - [ -0.0463976800000000, 0.2116059900000000, -0.5842681600000000 ] - [ -0.1287140000000000, 1.8488766299999999, 0.8110184800000000 ] - [ 0.7078793000000000, 0.8747319900000000, 0.1497722200000000 ] - [ -0.8007521200000001, -0.1352669000000000, -0.3136915900000000 ] - 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