# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/63f32d7f-415c-4552-ad27-25abeeb1895f/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 Na6CdCl8 / Fm-3m (225) / materials id 28022](https://mdr.nims.go.jp/datasets/6c9f7936-9c64-4d99-9674-75962bf3d3e9) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.591233540000000, 5.591233540000000 ] # a - [ 5.591233540000000, 0.000000000000000, 5.591233540000000 ] # b - [ 5.591233540000000, 5.591233540000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cl # 7 coordinates: [ 0.764588053990300, 0.235411946009700, 0.764588053990300 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.235411946009700, 0.764588053990300, 0.235411946009700 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.235411946009700, 0.764588053990300, 0.764588053990300 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.764588053990300, 0.235411946009700, 0.235411946009700 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.764588053990300, 0.764588053990300, 0.235411946009700 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.235411946009700, 0.235411946009700, 0.764588053990300 ] mass: 35.453000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.089425704797156, 0.089425704797156, 0.089425704797156 ] # a* - [ 0.089425704797156, -0.089425704797156, 0.089425704797156 ] # b* - [ 0.089425704797156, 0.089425704797156, -0.089425704797156 ] # c*unit_cell: lattice: - [ 11.182467080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.182467080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.182467080000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 23 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.264588053990300, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.735411946009700, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.764588053990300, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.235411946009700, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.500000000000000, 0.764588053990300, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.235411946009700, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.764588053990300, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 38 coordinates: [ 0.235411946009700, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 41 coordinates: [ 0.000000000000000, 0.264588053990300, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.000000000000000, 0.735411946009700, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.264588053990300, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.735411946009700, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.764588053990300, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.000000000000000, 0.235411946009700, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.264588053990300, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.735411946009700, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cd # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57supercell: lattice: - [ 11.182467080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.182467080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.182467080000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 23 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cl # 25 coordinates: [ 0.500000000000000, 0.264588053990300, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.735411946009700, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.764588053990300, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.235411946009700, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.764588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.735411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.500000000000000, 0.764588053990300, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.235411946009700, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 37 coordinates: [ 0.764588053990300, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 38 coordinates: [ 0.235411946009700, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.264588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.235411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 41 coordinates: [ 0.000000000000000, 0.264588053990300, 0.500000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 42 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 43 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 44 coordinates: [ 0.000000000000000, 0.735411946009700, 0.500000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 45 coordinates: [ 0.264588053990300, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 46 coordinates: [ 0.735411946009700, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.264588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.764588053990300, 0.000000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.000000000000000, 0.235411946009700, 0.000000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.264588053990300, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.735411946009700, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.500000000000000, 0.500000000000000, 0.764588053990300 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.735411946009700 ] mass: 35.453000 reduced_to: 32 - symbol: Cd # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 57nac: born_effective_charge: - # 1 (Na) - [ 1.088399589333332, -0.231318709999999, 0.000000000000000 ] - [ -0.231318709999999, 1.088399589333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.094719569333332 ] - # 2 (Na) - [ 1.088399589333332, 0.000000000000000, 0.231318709999999 ] - [ 0.000000000000000, 1.094719569333332, 0.000000000000000 ] - [ 0.231318709999999, 0.000000000000000, 1.088399589333332 ] - # 3 (Na) - [ 1.094719569333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.088399589333332, 0.231318709999999 ] - [ 0.000000000000000, 0.231318709999999, 1.088399589333332 ] - # 4 (Na) - [ 1.094719569333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.088399589333332, -0.231318709999999 ] - [ 0.000000000000000, -0.231318709999999, 1.088399589333332 ] - # 5 (Na) - [ 1.088399589333332, 0.000000000000000, -0.231318709999999 ] - [ 0.000000000000000, 1.094719569333332, 0.000000000000000 ] - [ -0.231318709999999, 0.000000000000000, 1.088399589333332 ] - # 6 (Na) - [ 1.088399589333332, 0.231318709999999, 0.000000000000000 ] - [ 0.231318709999999, 1.088399589333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.094719569333332 ] - # 7 (Cl) - [ -1.018941450666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.204704240666670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.018941450666665 ] - # 8 (Cl) - [ -1.077179000666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.077179000666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.077179000666666 ] - # 9 (Cl) - [ -1.077179000666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.077179000666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.077179000666666 ] - # 10 (Cl) - [ -1.018941450666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.204704240666670, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.018941450666665 ] - # 11 (Cl) - [ -1.204704240666670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.018941450666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.018941450666665 ] - # 12 (Cl) - [ -1.204704240666670, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.018941450666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.018941450666665 ] - # 13 (Cl) - [ -1.018941450666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.018941450666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.204704240666670 ] - # 14 (Cl) - [ -1.018941450666665, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.018941450666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.204704240666670 ] - # 15 (Cd) - [ 2.096494789333340, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.096494789333340, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.096494789333340 ] dielectric_constant: - [ 2.663145900000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.663145900000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.663145900000003 ] unit_conversion_factor: 14.399652dataset: displacements: - 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