# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6ff93bb4-ca54-4ddc-ad2f-8797ba7649bd/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 Mg(GaO2)2 / Fd-3m (227) / materials id 4590](https://mdr.nims.go.jp/datasets/6c1522d1-7ff3-42b7-b6eb-c237075a7475) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.015546400000000, 0.015546400000000, -2.012882769999999 ] - # 7 (O) - [ -2.012882769999999, -0.015546400000000, 0.015546400000000 ] - [ -0.015546400000000, -2.012882769999999, -0.015546400000000 ] - [ 0.015546400000000, -0.015546400000000, -2.012882769999999 ] - # 8 (O) - [ -2.012882769999999, 0.015546400000000, 0.015546400000000 ] - [ 0.015546400000000, -2.012882769999999, 0.015546400000000 ] - [ 0.015546400000000, 0.015546400000000, -2.012882769999999 ] - # 9 (Mg) - [ 2.131791700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131791700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.131791700000000 ] - # 10 (Mg) - [ 2.131791700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131791700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.131791700000000 ] - # 11 (Ga) - [ 2.959869689999999, 0.424060699999999, 0.424060699999999 ] - [ 0.424060699999999, 2.959869689999999, 0.424060699999999 ] - [ 0.424060699999999, 0.424060699999999, 2.959869689999999 ] - # 12 (Ga) - [ 2.959869689999999, -0.424060699999999, 0.424060699999999 ] - [ -0.424060699999999, 2.959869689999999, -0.424060699999999 ] - [ 0.424060699999999, -0.424060699999999, 2.959869689999999 ] - # 13 (Ga) - [ 2.959869689999999, -0.424060699999999, -0.424060699999999 ] - [ -0.424060699999999, 2.959869689999999, 0.424060699999999 ] - [ -0.424060699999999, 0.424060699999999, 2.959869689999999 ] - # 14 (Ga) - [ 2.959869689999999, 0.424060699999999, -0.424060699999999 ] - [ 0.424060699999999, 2.959869689999999, -0.424060699999999 ] - [ -0.424060699999999, -0.424060699999999, 2.959869689999999 ] dielectric_constant: - [ 3.695953879999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.695953879999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.695953879999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0021417526788893, -0.0001815504502252, 0.0097662651457194 ] - [ -0.0014637327538701, 0.0042291692272656, 0.0089426849476205 ] - 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