# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b9f1f896-cff7-469c-936d-8bc014ee9fcd/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 Zn2PtO4 / Imma (74) / materials id 35647](https://mdr.nims.go.jp/datasets/339d5d63-50f7-429a-9c7f-ec3168614b66) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.933176310000000, 3.069425690000001, 4.346002350000000 ] # a - 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[ 0.000000000000000, -2.336580618571429, 0.000000000000000 ] - [ 0.230102350000000, 0.000000000000000, -1.060578280000000 ] - # 8 (O) - [ -1.316134101428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.630146598571429, 0.141069900000000 ] - [ 0.000000000000000, 0.067743070000000, -2.349329380000000 ] - # 9 (Pt) - [ 1.250388888571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.690436801428571, 0.048999370000000 ] - [ 0.000000000000000, 0.082429750000000, 2.196775290000001 ] - # 10 (Pt) - [ 1.250388888571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.690436801428571, -0.048999370000000 ] - [ 0.000000000000000, -0.082429750000000, 2.196775290000001 ] - # 11 (Zn) - [ 2.646805398571427, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.944494201428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.402756709999999 ] - # 12 (Zn) - [ 2.646805398571427, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.944494201428572, 0.000000000000000 ] - 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