# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a702c148-8713-40dc-8de9-28fd44af1bc4/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 LiRhO2 / Fd-3m (227) / materials id 14476](https://mdr.nims.go.jp/datasets/8636bc3a-3605-430c-8e5e-3b44dd505ce3) ## 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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[ -0.231675719999999, -0.231675719999999, -2.026698870000003 ] - # 7 (O) - [ -2.026698870000003, -0.231675719999999, 0.231675719999999 ] - [ -0.231675719999999, -2.026698870000003, -0.231675719999999 ] - [ 0.231675719999999, -0.231675719999999, -2.026698870000003 ] - # 8 (O) - [ -2.026698870000003, -0.231675719999999, -0.231675719999999 ] - [ -0.231675719999999, -2.026698870000003, 0.231675719999999 ] - [ -0.231675719999999, 0.231675719999999, -2.026698870000003 ] - # 9 (O) - [ -2.026698870000003, 0.231675719999999, -0.231675719999999 ] - [ 0.231675719999999, -2.026698870000003, -0.231675719999999 ] - [ -0.231675719999999, -0.231675719999999, -2.026698870000003 ] - # 10 (O) - [ -2.026698870000003, -0.231675719999999, -0.231675719999999 ] - [ -0.231675719999999, -2.026698870000003, 0.231675719999999 ] - [ -0.231675719999999, 0.231675719999999, -2.026698870000003 ] - # 11 (O) - [ -2.026698870000003, 0.231675719999999, 0.231675719999999 ] - [ 0.231675719999999, -2.026698870000003, 0.231675719999999 ] - [ 0.231675719999999, 0.231675719999999, -2.026698870000003 ] - # 12 (O) - [ -2.026698870000003, -0.231675719999999, 0.231675719999999 ] - [ -0.231675719999999, -2.026698870000003, -0.231675719999999 ] - [ 0.231675719999999, -0.231675719999999, -2.026698870000003 ] - # 13 (Rh) - [ 2.641248410000003, -0.657889290000000, 0.657889290000000 ] - [ -0.657889290000000, 2.641248410000003, -0.657889290000000 ] - [ 0.657889290000000, -0.657889290000000, 2.641248410000003 ] - # 14 (Rh) - [ 2.641248410000003, 0.657889290000000, 0.657889290000000 ] - [ 0.657889290000000, 2.641248410000003, 0.657889290000000 ] - [ 0.657889290000000, 0.657889290000000, 2.641248410000003 ] - # 15 (Rh) - [ 2.641248410000003, -0.657889290000000, -0.657889290000000 ] - [ -0.657889290000000, 2.641248410000003, 0.657889290000000 ] - [ -0.657889290000000, 0.657889290000000, 2.641248410000003 ] - # 16 (Rh) - [ 2.641248410000003, 0.657889290000000, -0.657889290000000 ] - [ 0.657889290000000, 2.641248410000003, -0.657889290000000 ] - [ -0.657889290000000, -0.657889290000000, 2.641248410000003 ] dielectric_constant: - [ 7.155768439999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.155768439999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.155768439999995 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0062503882542045, 0.0075141093497270, 0.0021144283747736 ] - [ 0.0020230579653853, -0.0090897567874451, 0.0036446615774014 ] - [ -0.0075222526040833, 0.0065745646070753, -0.0004368248936988 ] - [ -0.0066305287668444, 0.0053564089599355, 0.0052292419456333 ] - [ -0.0001024081994180, 0.0095766012417110, 0.0028771898126385 ] - [ -0.0062081030804372, 0.0033483967477906, 0.0070885608808877 ] - [ -0.0066545907346322, -0.0072790790512704, 0.0016527039420006 ] - [ 0.0017392267999040, -0.0089238445559254, -0.0041641431868004 ] - [ 0.0068568446682570, 0.0061052268018565, -0.0039635699682595 ] - [ -0.0052668925167767, 0.0082758235253446, 0.0019418002456678 ] - [ -0.0004557916591391, 0.0098851555968032, -0.0014408167095261 ] - 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