# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24a5232a-5549-4b93-bceb-187ec0897c3f/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 [Ab-initio phonon calculation for LiZnAs / F-43m (216) / materials id 9124](https://mdr.nims.go.jp/datasets/671681ba-ee3f-499e-ac7a-abd9dd8ea523) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_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, 2.937651050000000, 2.937651050000000 ] # a - [ 2.937651050000000, 0.000000000000000, 2.937651050000000 ] # b - [ 2.937651050000000, 2.937651050000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Zn # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ -0.170204013849773, 0.170204013849773, 0.170204013849773 ] # a* - [ 0.170204013849773, -0.170204013849773, 0.170204013849773 ] # b* - [ 0.170204013849773, 0.170204013849773, -0.170204013849773 ] # c*unit_cell: lattice: - [ 5.875302100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.875302100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.875302100000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: As # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9supercell: lattice: - [ 11.750604200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.750604200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.750604200000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - 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