# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/965d277f-c26f-4d84-bc59-0f26811cddff/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 Li2ZnCl4 / Fd-3m (227) / materials id 22961](https://mdr.nims.go.jp/datasets/834b2e4e-d3d5-4ea5-b79b-43a407f08843) ## Fulltext phonopy: version: "2.44.0" 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: - [ 0.000000000000000, 5.115246429999999, 5.115246429999999 ] # a - [ 5.115246429999999, 0.000000000000000, 5.115246429999999 ] # b - [ 5.115246429999999, 5.115246429999999, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 - symbol: Cl # 5 coordinates: [ 0.878485895950872, 0.878485895950872, 0.364542312147384 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.371514104049128, 0.885457687852616, 0.371514104049128 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.878485895950872, 0.364542312147384, 0.878485895950872 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.371514104049128, 0.371514104049128, 0.885457687852616 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.371514104049128, 0.371514104049128, 0.371514104049128 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.885457687852616, 0.371514104049128, 0.371514104049128 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.878485895950872, 0.878485895950872, 0.878485895950872 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.364542312147384, 0.878485895950872, 0.878485895950872 ] mass: 35.453000 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.097747001408884, 0.097747001408884, 0.097747001408884 ] # a* - [ 0.097747001408884, -0.097747001408884, 0.097747001408884 ] # b* - [ 0.097747001408884, 0.097747001408884, -0.097747001408884 ] # c*unit_cell: lattice: - [ 10.230492859999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.230492859999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.230492859999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.121514104049128, 0.121514104049128, 0.878485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.128485895950872, 0.871514104049128, 0.628485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.121514104049128, 0.378485895950872, 0.621514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.628485895950872, 0.128485895950872, 0.871514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.371514104049128, 0.871514104049128, 0.871514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.871514104049128, 0.128485895950872, 0.628485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.378485895950872, 0.378485895950872, 0.878485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.378485895950872, 0.121514104049128, 0.621514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.121514104049128, 0.621514104049128, 0.378485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 26 coordinates: [ 0.128485895950872, 0.371514104049128, 0.128485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 27 coordinates: [ 0.121514104049128, 0.878485895950872, 0.121514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 28 coordinates: [ 0.628485895950872, 0.628485895950872, 0.371514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 29 coordinates: [ 0.371514104049128, 0.371514104049128, 0.371514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 30 coordinates: [ 0.871514104049128, 0.628485895950872, 0.128485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 31 coordinates: [ 0.378485895950872, 0.878485895950872, 0.378485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 32 coordinates: [ 0.378485895950872, 0.621514104049128, 0.121514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 33 coordinates: [ 0.621514104049128, 0.121514104049128, 0.378485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 34 coordinates: [ 0.628485895950872, 0.871514104049128, 0.128485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 35 coordinates: [ 0.621514104049128, 0.378485895950872, 0.121514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 36 coordinates: [ 0.128485895950872, 0.128485895950872, 0.371514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 37 coordinates: [ 0.871514104049128, 0.871514104049128, 0.371514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 38 coordinates: [ 0.371514104049128, 0.128485895950872, 0.128485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 39 coordinates: [ 0.878485895950872, 0.378485895950872, 0.378485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 40 coordinates: [ 0.878485895950872, 0.121514104049128, 0.121514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 41 coordinates: [ 0.621514104049128, 0.621514104049128, 0.878485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.628485895950872, 0.371514104049128, 0.628485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 43 coordinates: [ 0.621514104049128, 0.878485895950872, 0.621514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 44 coordinates: [ 0.128485895950872, 0.628485895950872, 0.871514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 45 coordinates: [ 0.871514104049128, 0.371514104049128, 0.871514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.371514104049128, 0.628485895950872, 0.628485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 47 coordinates: [ 0.878485895950872, 0.878485895950872, 0.878485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 48 coordinates: [ 0.878485895950872, 0.621514104049128, 0.621514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Zn # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 51 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 50supercell: lattice: - [ 10.230492859999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.230492859999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.230492859999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.121514104049128, 0.121514104049128, 0.878485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.128485895950872, 0.871514104049128, 0.628485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.121514104049128, 0.378485895950872, 0.621514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.628485895950872, 0.128485895950872, 0.871514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.371514104049128, 0.871514104049128, 0.871514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.871514104049128, 0.128485895950872, 0.628485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.378485895950872, 0.378485895950872, 0.878485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.378485895950872, 0.121514104049128, 0.621514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.121514104049128, 0.621514104049128, 0.378485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 26 coordinates: [ 0.128485895950872, 0.371514104049128, 0.128485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 27 coordinates: [ 0.121514104049128, 0.878485895950872, 0.121514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 28 coordinates: [ 0.628485895950872, 0.628485895950872, 0.371514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 29 coordinates: [ 0.371514104049128, 0.371514104049128, 0.371514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 30 coordinates: [ 0.871514104049128, 0.628485895950872, 0.128485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 31 coordinates: [ 0.378485895950872, 0.878485895950872, 0.378485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 32 coordinates: [ 0.378485895950872, 0.621514104049128, 0.121514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 33 coordinates: [ 0.621514104049128, 0.121514104049128, 0.378485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 34 coordinates: [ 0.628485895950872, 0.871514104049128, 0.128485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 35 coordinates: [ 0.621514104049128, 0.378485895950872, 0.121514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 36 coordinates: [ 0.128485895950872, 0.128485895950872, 0.371514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 37 coordinates: [ 0.871514104049128, 0.871514104049128, 0.371514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 38 coordinates: [ 0.371514104049128, 0.128485895950872, 0.128485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 39 coordinates: [ 0.878485895950872, 0.378485895950872, 0.378485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 40 coordinates: [ 0.878485895950872, 0.121514104049128, 0.121514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 41 coordinates: [ 0.621514104049128, 0.621514104049128, 0.878485895950872 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.628485895950872, 0.371514104049128, 0.628485895950872 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 43 coordinates: [ 0.621514104049128, 0.878485895950872, 0.621514104049128 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 44 coordinates: [ 0.128485895950872, 0.628485895950872, 0.871514104049128 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 45 coordinates: [ 0.871514104049128, 0.371514104049128, 0.871514104049128 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.371514104049128, 0.628485895950872, 0.628485895950872 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 47 coordinates: [ 0.878485895950872, 0.878485895950872, 0.878485895950872 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 48 coordinates: [ 0.878485895950872, 0.621514104049128, 0.621514104049128 ] mass: 35.453000 reduced_to: 24 - symbol: Zn # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 51 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 50 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 50nac: born_effective_charge: - # 1 (Li) - [ 1.229470498571424, 0.069853170000000, 0.069853170000000 ] - [ 0.069853170000000, 1.229470498571424, -0.069853170000000 ] - [ 0.069853170000000, -0.069853170000000, 1.229470498571424 ] - # 2 (Li) - [ 1.229470498571424, -0.069853170000000, -0.069853170000000 ] - [ -0.069853170000000, 1.229470498571424, -0.069853170000000 ] - [ -0.069853170000000, -0.069853170000000, 1.229470498571424 ] - # 3 (Li) - [ 1.229470498571424, 0.069853170000000, -0.069853170000000 ] - [ 0.069853170000000, 1.229470498571424, 0.069853170000000 ] - [ -0.069853170000000, 0.069853170000000, 1.229470498571424 ] - # 4 (Li) - [ 1.229470498571424, -0.069853170000000, 0.069853170000000 ] - [ -0.069853170000000, 1.229470498571424, 0.069853170000000 ] - [ 0.069853170000000, 0.069853170000000, 1.229470498571424 ] - # 5 (Cl) - [ -1.115297561428568, -0.287737540000000, 0.287737540000000 ] - [ -0.287737540000000, -1.115297561428568, 0.287737540000000 ] - [ 0.287737540000000, 0.287737540000000, -1.115297561428568 ] - # 6 (Cl) - [ -1.115297561428568, 0.287737540000000, -0.287737540000000 ] - [ 0.287737540000000, -1.115297561428568, 0.287737540000000 ] - [ -0.287737540000000, 0.287737540000000, -1.115297561428568 ] - # 7 (Cl) - [ -1.115297561428568, 0.287737540000000, -0.287737540000000 ] - [ 0.287737540000000, -1.115297561428568, 0.287737540000000 ] - [ -0.287737540000000, 0.287737540000000, -1.115297561428568 ] - # 8 (Cl) - [ -1.115297561428568, -0.287737540000000, 0.287737540000000 ] - [ -0.287737540000000, -1.115297561428568, 0.287737540000000 ] - [ 0.287737540000000, 0.287737540000000, -1.115297561428568 ] - # 9 (Cl) - [ -1.115297561428568, -0.287737540000000, -0.287737540000000 ] - [ -0.287737540000000, -1.115297561428568, -0.287737540000000 ] - [ -0.287737540000000, -0.287737540000000, -1.115297561428568 ] - # 10 (Cl) - [ -1.115297561428568, 0.287737540000000, 0.287737540000000 ] - [ 0.287737540000000, -1.115297561428568, -0.287737540000000 ] - [ 0.287737540000000, -0.287737540000000, -1.115297561428568 ] - # 11 (Cl) - [ -1.115297561428568, -0.287737540000000, -0.287737540000000 ] - [ -0.287737540000000, -1.115297561428568, -0.287737540000000 ] - [ -0.287737540000000, -0.287737540000000, -1.115297561428568 ] - # 12 (Cl) - [ -1.115297561428568, 0.287737540000000, 0.287737540000000 ] - [ 0.287737540000000, -1.115297561428568, -0.287737540000000 ] - [ 0.287737540000000, -0.287737540000000, -1.115297561428568 ] - # 13 (Zn) - [ 2.002249248571422, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.002249248571422, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002249248571422 ] - # 14 (Zn) - [ 2.002249248571422, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.002249248571422, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002249248571422 ] dielectric_constant: - [ 3.233035849999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.233035849999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.233035849999996 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0012754106115751, -0.0010381218847881, 0.0098638547598901 ] - 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