# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5556d597-8c2d-4406-92bb-13f05080d4cf/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 Al2ZnO4 / Fd-3m (227) / materials id 2908](https://mdr.nims.go.jp/datasets/8c28a5fe-abc6-43fa-8aad-ed032909a76a) ## Fulltext phono3py: version: "3.21.0" 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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[ -0.144053199999999, 0.144053199999999, 2.883639690000001 ] - # 12 (Al) - [ 2.883639690000001, -0.144053199999999, 0.144053199999999 ] - [ -0.144053199999999, 2.883639690000001, -0.144053199999999 ] - [ 0.144053199999999, -0.144053199999999, 2.883639690000001 ] - # 13 (Zn) - [ 2.084749220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.084749220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.084749220000000 ] - # 14 (Zn) - [ 2.084749220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.084749220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.084749220000000 ] dielectric_constant: - [ 3.453291030000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.453291030000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.453291030000002 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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