# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bf17f261-9d55-4885-bdcb-744be4694a2e/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 LiZnN / F-43m (216) / materials id 7575](https://mdr.nims.go.jp/datasets/2551586e-beb8-4506-bbf9-6c674a2592c2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.427796535000000, 2.427796535000000 ] # a - [ 2.427796535000000, 0.000000000000000, 2.427796535000000 ] # b - [ 2.427796535000000, 2.427796535000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: Zn # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.205948065577909, 0.205948065577909, 0.205948065577909 ] # a* - [ 0.205948065577909, -0.205948065577909, 0.205948065577909 ] # b* - [ 0.205948065577909, 0.205948065577909, -0.205948065577909 ] # c*unit_cell: lattice: - [ 4.855593069999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.855593069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.855593069999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9supercell: lattice: - [ 9.711186139999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.711186139999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.711186139999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - 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