# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f62ac16f-e3ee-44c6-8d56-4de18db61897/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 phono3py: version: "3.21.0" 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: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 6.84783460 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20, 21, 22 ] - atom: 3 pair_distance: 3.95359915 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 25 pair_distance: 6.32582623 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 1467, 1468, 1469, 1470 ] - atom: 26 pair_distance: 4.84215028 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 1471, 1472, 1473, 1474 ] - atom: 29 pair_distance: 2.63248634 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1475, 1476 ] - atom: 30 pair_distance: 2.63248634 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 38 pair_distance: 8.33389281 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1489, 1490 ] - atom: 39 pair_distance: 6.32582623 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1491, 1492, 1493, 1494 ] - atom: 42 pair_distance: 4.84215028 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 1495, 1496, 1497, 1498 ] - atom: 45 pair_distance: 6.32582623 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1499, 1500 ] - atom: 46 pair_distance: 6.32582623 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1501, 1502 ] - atom: 57 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1503, 1504 ] - atom: 58 pair_distance: 7.90719830 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 1505, 1506 ] - atom: 59 pair_distance: 7.90719830 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 1507, 1508 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 1496 duplicated_supercell_ids: # 0 means perfect supercell - [ 1177, 97 ] - [ 1277, 98 ] - [ 1178, 305 ] - [ 1278, 306 ] - [ 1215, 713 ] - [ 1315, 714 ] - [ 1216, 921 ] - [ 1316, 922 ] - [ 1217, 1071 ] - [ 1317, 1072 ] - [ 1218, 1137 ] - [ 1318, 1138 ] - [ 1407, 1271 ] - [ 1473, 1272 ] - [ 1408, 1371 ] - [ 1474, 1372 ]