# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b2517c89-b7c8-4985-a7d7-76004c092173/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 TlPd3O4 / Fm-3m (225) / materials id 5478](https://mdr.nims.go.jp/datasets/a75c43b3-15ee-4705-b674-8061b57792b4) ## 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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[ 2.029578749999999, 0.000000000000000, -0.192016160625003 ] - # 12 (Pd) - [ 1.806004279375002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.192016160625003, -2.029578749999999 ] - [ 0.000000000000000, -2.029578749999999, -0.192016160625003 ] - # 13 (Pd) - [ -0.192016160625003, 0.000000000000000, -2.029578749999999 ] - [ 0.000000000000000, 1.806004279375002, 0.000000000000000 ] - [ -2.029578749999999, 0.000000000000000, -0.192016160625003 ] - # 14 (Pd) - [ -0.192016160625003, 2.029578749999999, 0.000000000000000 ] - [ 2.029578749999999, -0.192016160625003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.806004279375002 ] - # 15 (Tl) - [ 2.448970239374992, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.448970239374992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.448970239374992 ] - # 16 (Tl) - [ 3.430656729375005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.430656729375005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.430656729375005 ] dielectric_constant: - [ 12.691082960000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.691082960000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.691082960000008 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0049849938576562, -0.0074084960758560, -0.0045015577451762 ] - [ -0.0038992049126044, 0.0078304140555698, -0.0048457008541444 ] - [ -0.0070641747376800, 0.0050069481012679, -0.0050027898203635 ] - [ -0.0049751868219804, -0.0086645942900289, -0.0004151167011702 ] - [ -0.0018604331703802, -0.0097999133590357, 0.0007074507572563 ] - [ -0.0082234801053532, -0.0040787012621933, -0.0039671867829285 ] - [ 0.0046740542335119, -0.0036851639934966, 0.0080357192187897 ] - [ -0.0021544134950521, -0.0042232178480097, -0.0088047108697895 ] - [ 0.0091488238462751, -0.0011081718086309, 0.0038821356844375 ] - [ 0.0042087612977648, -0.0090304802378815, 0.0008583443432962 ] - 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