# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/dd19b693-a9b6-4c5b-9b52-a86d2f04a859/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 Tb2CaO4 / Fd-3m (227) / materials id 755044](https://mdr.nims.go.jp/datasets/6c0c9aa1-0d54-4773-8d61-b4d79dd28270) ## 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, 4.795477215000000, 4.795477215000000 ] # a - [ 4.795477215000000, 0.000000000000000, 4.795477215000000 ] # b - [ 4.795477215000000, 4.795477215000000, 0.000000000000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 - symbol: Ca # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: O # 7 coordinates: [ 0.337568792114301, 0.887477069295233, 0.887477069295233 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.362522930704767, 0.362522930704767, 0.912431207885699 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.887477069295233, 0.337568792114301, 0.887477069295233 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.887477069295233, 0.887477069295233, 0.887477069295233 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.912431207885699, 0.362522930704767, 0.362522930704767 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.887477069295233, 0.887477069295233, 0.337568792114301 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.362522930704767, 0.912431207885699, 0.362522930704767 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.362522930704767, 0.362522930704767, 0.362522930704767 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.104264909952241, 0.104264909952241, 0.104264909952241 ] # a* - [ 0.104264909952241, -0.104264909952241, 0.104264909952241 ] # b* - [ 0.104264909952241, 0.104264909952241, -0.104264909952241 ] # c*unit_cell: lattice: - [ 9.590954430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.590954430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.590954430000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.387477069295233, 0.112522930704767, 0.612522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.637477069295233, 0.137477069295233, 0.862522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.112522930704767, 0.387477069295233, 0.612522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.387477069295233, 0.387477069295233, 0.887477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.862522930704767, 0.137477069295233, 0.637477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.112522930704767, 0.112522930704767, 0.887477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.137477069295233, 0.862522930704767, 0.637477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.362522930704767, 0.862522930704767, 0.862522930704767 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.387477069295233, 0.612522930704767, 0.112522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.637477069295233, 0.637477069295233, 0.362522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.112522930704767, 0.887477069295233, 0.112522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.387477069295233, 0.887477069295233, 0.387477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.862522930704767, 0.637477069295233, 0.137477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.112522930704767, 0.612522930704767, 0.387477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.137477069295233, 0.362522930704767, 0.137477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.362522930704767, 0.362522930704767, 0.362522930704767 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.887477069295233, 0.112522930704767, 0.112522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.137477069295233, 0.137477069295233, 0.362522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.612522930704767, 0.387477069295233, 0.112522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.887477069295233, 0.387477069295233, 0.387477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.362522930704767, 0.137477069295233, 0.137477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.612522930704767, 0.112522930704767, 0.387477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.637477069295233, 0.862522930704767, 0.137477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.862522930704767, 0.862522930704767, 0.362522930704767 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.887477069295233, 0.612522930704767, 0.612522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.137477069295233, 0.637477069295233, 0.862522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.612522930704767, 0.887477069295233, 0.612522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.887477069295233, 0.887477069295233, 0.887477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.362522930704767, 0.637477069295233, 0.637477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.612522930704767, 0.612522930704767, 0.887477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.637477069295233, 0.362522930704767, 0.637477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.862522930704767, 0.362522930704767, 0.862522930704767 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.590954430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.590954430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.590954430000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.387477069295233, 0.112522930704767, 0.612522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.637477069295233, 0.137477069295233, 0.862522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.112522930704767, 0.387477069295233, 0.612522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.387477069295233, 0.387477069295233, 0.887477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.862522930704767, 0.137477069295233, 0.637477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.112522930704767, 0.112522930704767, 0.887477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.137477069295233, 0.862522930704767, 0.637477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.362522930704767, 0.862522930704767, 0.862522930704767 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.387477069295233, 0.612522930704767, 0.112522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.637477069295233, 0.637477069295233, 0.362522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.112522930704767, 0.887477069295233, 0.112522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.387477069295233, 0.887477069295233, 0.387477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.862522930704767, 0.637477069295233, 0.137477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.112522930704767, 0.612522930704767, 0.387477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.137477069295233, 0.362522930704767, 0.137477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.362522930704767, 0.362522930704767, 0.362522930704767 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.887477069295233, 0.112522930704767, 0.112522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.137477069295233, 0.137477069295233, 0.362522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.612522930704767, 0.387477069295233, 0.112522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.887477069295233, 0.387477069295233, 0.387477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.362522930704767, 0.137477069295233, 0.137477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.612522930704767, 0.112522930704767, 0.387477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.637477069295233, 0.862522930704767, 0.137477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.862522930704767, 0.862522930704767, 0.362522930704767 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.887477069295233, 0.612522930704767, 0.612522930704767 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.137477069295233, 0.637477069295233, 0.862522930704767 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.612522930704767, 0.887477069295233, 0.612522930704767 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.887477069295233, 0.887477069295233, 0.887477069295233 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.362522930704767, 0.637477069295233, 0.637477069295233 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.612522930704767, 0.612522930704767, 0.887477069295233 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.637477069295233, 0.362522930704767, 0.637477069295233 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.862522930704767, 0.362522930704767, 0.862522930704767 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Tb) - [ 3.663308880000008, 0.609773820000001, 0.609773820000001 ] - [ 0.609773820000001, 3.663308880000008, 0.609773820000001 ] - [ 0.609773820000001, 0.609773820000001, 3.663308880000008 ] - # 2 (Tb) - [ 3.663308880000008, -0.609773820000001, 0.609773820000001 ] - [ -0.609773820000001, 3.663308880000008, -0.609773820000001 ] - [ 0.609773820000001, -0.609773820000001, 3.663308880000008 ] - # 3 (Tb) - [ 3.663308880000008, -0.609773820000001, -0.609773820000001 ] - [ -0.609773820000001, 3.663308880000008, 0.609773820000001 ] - [ -0.609773820000001, 0.609773820000001, 3.663308880000008 ] - # 4 (Tb) - [ 3.663308880000008, 0.609773820000001, -0.609773820000001 ] - [ 0.609773820000001, 3.663308880000008, -0.609773820000001 ] - [ -0.609773820000001, -0.609773820000001, 3.663308880000008 ] - # 5 (Ca) - [ 2.458981839999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.458981839999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458981839999995 ] - # 6 (Ca) - [ 2.458981839999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.458981839999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.458981839999995 ] - # 7 (O) - [ -2.446399900000003, -0.038519710000000, -0.038519710000000 ] - [ -0.038519710000000, -2.446399900000003, 0.038519710000000 ] - [ -0.038519710000000, 0.038519710000000, -2.446399900000003 ] - # 8 (O) - [ -2.446399900000003, 0.038519710000000, -0.038519710000000 ] - [ 0.038519710000000, -2.446399900000003, -0.038519710000000 ] - [ -0.038519710000000, -0.038519710000000, -2.446399900000003 ] - # 9 (O) - [ -2.446399900000003, -0.038519710000000, 0.038519710000000 ] - [ -0.038519710000000, -2.446399900000003, -0.038519710000000 ] - [ 0.038519710000000, -0.038519710000000, -2.446399900000003 ] - # 10 (O) - [ -2.446399900000003, 0.038519710000000, 0.038519710000000 ] - [ 0.038519710000000, -2.446399900000003, 0.038519710000000 ] - [ 0.038519710000000, 0.038519710000000, -2.446399900000003 ] - # 11 (O) - [ -2.446399900000003, -0.038519710000000, -0.038519710000000 ] - [ -0.038519710000000, -2.446399900000003, 0.038519710000000 ] - [ -0.038519710000000, 0.038519710000000, -2.446399900000003 ] - # 12 (O) - [ -2.446399900000003, 0.038519710000000, -0.038519710000000 ] - [ 0.038519710000000, -2.446399900000003, -0.038519710000000 ] - [ -0.038519710000000, -0.038519710000000, -2.446399900000003 ] - # 13 (O) - [ -2.446399900000003, -0.038519710000000, 0.038519710000000 ] - [ -0.038519710000000, -2.446399900000003, -0.038519710000000 ] - [ 0.038519710000000, -0.038519710000000, -2.446399900000003 ] - # 14 (O) - [ -2.446399900000003, 0.038519710000000, 0.038519710000000 ] - [ 0.038519710000000, -2.446399900000003, 0.038519710000000 ] - [ 0.038519710000000, 0.038519710000000, -2.446399900000003 ] dielectric_constant: - [ 3.842346270000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.842346270000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.842346270000005 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0096452310849504, -0.0025538622312231, -0.0006688086586148 ] - [ 0.0064367425422720, -0.0065082491031275, -0.0040262934637389 ] - 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