# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0be8cf75-2c53-43af-bfe2-ee371904be50/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 TlCl / Pm-3m (221) / materials id 23167](https://mdr.nims.go.jp/datasets/4b6e50d8-72df-4c81-a47d-32f21d93f4dc) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 3.753316480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.753316480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.753316480000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.266431036478970, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.266431036478970, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.266431036478970 ] # c*unit_cell: lattice: - [ 3.753316480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.753316480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.753316480000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 2supercell: lattice: - [ 15.013265920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.013265920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.013265920000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 22 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 23 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 24 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 25 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 1 - 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atom: 107 pair_distance: 13.00186968 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 513, 514 ] - atom: 108 pair_distance: 11.25994944 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 515, 516 ]displacement_pair_info: number_of_singles: 4 number_of_pairs: 512 duplicated_supercell_ids: # 0 means perfect supercell - [ 263, 79 ] - [ 391, 80 ] - [ 264, 207 ] - [ 392, 208 ]