# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/71a55e46-56f4-4c7f-a8de-218a5fe07327/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 In6Ga2PtO8 / Fm-3m (225) / materials id 21084](https://mdr.nims.go.jp/datasets/bb5b717f-5dac-4fd4-9c5a-6ece44cbfee9) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"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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[ 0.143411340000000, 0.143411340000000, -2.704024730588243 ] - # 7 (O) - [ -2.704024730588243, -0.143411340000000, -0.143411340000000 ] - [ -0.143411340000000, -2.704024730588243, 0.143411340000000 ] - [ -0.143411340000000, 0.143411340000000, -2.704024730588243 ] - # 8 (O) - [ -2.704024730588243, 0.143411340000000, -0.143411340000000 ] - [ 0.143411340000000, -2.704024730588243, -0.143411340000000 ] - [ -0.143411340000000, -0.143411340000000, -2.704024730588243 ] - # 9 (Ga) - [ 2.807454929411763, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.807454929411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.807454929411763 ] - # 10 (Ga) - [ 2.807454929411763, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.807454929411763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.807454929411763 ] - # 11 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342568409411771 ] - # 12 (In) - [ 3.342568409411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 13 (In) - [ 3.342568409411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 14 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342568409411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 15 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342568409411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.926537809411771 ] - # 16 (In) - [ 2.926537809411771, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926537809411771, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342568409411771 ] - # 17 (Pt) - [ -2.374000070588246, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.374000070588246, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.374000070588246 ] dielectric_constant: - [ 9.719222839999992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.719222839999992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.719222839999992 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0094228837147269, 0.0033212501998016, 0.0004225631420892 ] - [ 0.0098373336319988, -0.0009635169571039, -0.0015160811607956 ] - [ 0.0008688455199043, -0.0046466251883481, -0.0088121496708551 ] - [ 0.0087064172794198, 0.0027148477627566, 0.0041021823194094 ] - [ -0.0080312515523317, -0.0040403844791436, -0.0043788459397272 ] - [ 0.0009587374684220, -0.0091994298730520, 0.0038014881924640 ] - [ -0.0027577112934095, -0.0096120001407046, 0.0000669456294091 ] - [ 0.0023331822260658, -0.0025677432074214, 0.0093788568344288 ] - 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