# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ca4e851e-220e-424b-82f6-c3b7e15e5722/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 In6Ge2PtO9 / Fm-3m (225) / materials id 22186](https://mdr.nims.go.jp/datasets/a2e28c39-7e72-4e09-ad1b-5a05bd2a0b2e) ## Fulltext phonopy: version: "2.24.2" 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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[ 0.070447290000000, -2.635908447777771, -0.070447290000000 ] - [ -0.070447290000000, -0.070447290000000, -2.635908447777771 ] - # 8 (O) - [ -2.635908447777771, -0.070447290000000, 0.070447290000000 ] - [ -0.070447290000000, -2.635908447777771, -0.070447290000000 ] - [ 0.070447290000000, -0.070447290000000, -2.635908447777771 ] - # 9 (O) - [ -2.635908447777771, -0.070447290000000, -0.070447290000000 ] - [ -0.070447290000000, -2.635908447777771, 0.070447290000000 ] - [ -0.070447290000000, 0.070447290000000, -2.635908447777771 ] - # 10 (Ge) - [ 3.103296452222227, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.103296452222227, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.103296452222227 ] - # 11 (Ge) - [ 3.103296452222227, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.103296452222227, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.103296452222227 ] - # 12 (In) - [ 4.016303672222212, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 13 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.016303672222212, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 14 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.016303672222212, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 15 (In) - [ 4.016303672222212, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.000385122222214 ] - # 16 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.016303672222212 ] - # 17 (In) - [ 3.000385122222214, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.000385122222214, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.016303672222212 ] - # 18 (Pt) - [ -2.043897987777783, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.043897987777783, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.043897987777783 ] dielectric_constant: - [ 7.200999780000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.200999780000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.200999780000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0171823453030013, -0.0245875661424873, 0.0004675479411161 ] - [ -0.0107435194320933, -0.0254465938157607, 0.0117067353855771 ] - [ -0.0095944417891634, 0.0273427950825608, -0.0077664820753956 ] - [ 0.0063787507649177, -0.0207539124638577, 0.0207023345572810 ] - [ 0.0298895393544984, 0.0009611098573085, 0.0023857294519863 ] - [ -0.0161815262003638, -0.0115865577819400, 0.0224479372903771 ] - [ 0.0297288853373071, -0.0040214786177547, 0.0001452113225216 ] - [ -0.0078787592114155, 0.0078284058831926, 0.0278682833094636 ] - 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