# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ae46af73-ead5-473c-b6c0-ce3aba863ea8/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 Mg2SnO4 / Fd-3m (227) / materials id 973261](https://mdr.nims.go.jp/datasets/4587ac61-4cfb-4904-9cae-eca502de3a40) ## 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, 4.294787870000000, 4.294787870000000 ] # a - [ 4.294787870000000, 0.000000000000000, 4.294787870000000 ] # b - [ 4.294787870000000, 4.294787870000000, 0.000000000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 - symbol: O # 7 coordinates: [ 0.898407664258217, 0.367197445247261, 0.367197445247261 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.367197445247261, 0.367197445247261, 0.898407664258217 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.367197445247261, 0.898407664258217, 0.367197445247261 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.882802554752739, 0.882802554752739, 0.882802554752739 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.367197445247261, 0.367197445247261, 0.367197445247261 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.351592335741783, 0.882802554752739, 0.882802554752739 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.882802554752739, 0.882802554752739, 0.351592335741783 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.882802554752739, 0.351592335741783, 0.882802554752739 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.116420185381589, 0.116420185381589, 0.116420185381589 ] # a* - [ 0.116420185381589, -0.116420185381589, 0.116420185381589 ] # b* - [ 0.116420185381589, 0.116420185381589, -0.116420185381589 ] # c*unit_cell: lattice: - [ 8.589575740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.589575740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.589575740000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 8 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 11 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 15 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 16 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.867197445247261, 0.132802554752739, 0.632802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.632802554752739, 0.132802554752739, 0.867197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.132802554752739, 0.867197445247261, 0.632802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.382802554752739, 0.382802554752739, 0.882802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.367197445247261, 0.867197445247261, 0.867197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.382802554752739, 0.117197445247261, 0.617197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117197445247261, 0.117197445247261, 0.882802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.117197445247261, 0.382802554752739, 0.617197445247261 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.867197445247261, 0.632802554752739, 0.132802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.632802554752739, 0.632802554752739, 0.367197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.132802554752739, 0.367197445247261, 0.132802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.382802554752739, 0.882802554752739, 0.382802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.367197445247261, 0.367197445247261, 0.367197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.382802554752739, 0.617197445247261, 0.117197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.117197445247261, 0.617197445247261, 0.382802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.117197445247261, 0.882802554752739, 0.117197445247261 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.367197445247261, 0.132802554752739, 0.132802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.132802554752739, 0.132802554752739, 0.367197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.632802554752739, 0.867197445247261, 0.132802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.882802554752739, 0.382802554752739, 0.382802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.867197445247261, 0.867197445247261, 0.367197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.882802554752739, 0.117197445247261, 0.117197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.617197445247261, 0.117197445247261, 0.382802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.617197445247261, 0.382802554752739, 0.117197445247261 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.367197445247261, 0.632802554752739, 0.632802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.132802554752739, 0.632802554752739, 0.867197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.632802554752739, 0.367197445247261, 0.632802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.882802554752739, 0.882802554752739, 0.882802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.867197445247261, 0.367197445247261, 0.867197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.882802554752739, 0.617197445247261, 0.617197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.617197445247261, 0.617197445247261, 0.882802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.617197445247261, 0.882802554752739, 0.617197445247261 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 8.589575740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.589575740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.589575740000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 8 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 11 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 15 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 16 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.867197445247261, 0.132802554752739, 0.632802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.632802554752739, 0.132802554752739, 0.867197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.132802554752739, 0.867197445247261, 0.632802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.382802554752739, 0.382802554752739, 0.882802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.367197445247261, 0.867197445247261, 0.867197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.382802554752739, 0.117197445247261, 0.617197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117197445247261, 0.117197445247261, 0.882802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.117197445247261, 0.382802554752739, 0.617197445247261 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.867197445247261, 0.632802554752739, 0.132802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.632802554752739, 0.632802554752739, 0.367197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.132802554752739, 0.367197445247261, 0.132802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.382802554752739, 0.882802554752739, 0.382802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.367197445247261, 0.367197445247261, 0.367197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.382802554752739, 0.617197445247261, 0.117197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.117197445247261, 0.617197445247261, 0.382802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.117197445247261, 0.882802554752739, 0.117197445247261 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.367197445247261, 0.132802554752739, 0.132802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.132802554752739, 0.132802554752739, 0.367197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.632802554752739, 0.867197445247261, 0.132802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.882802554752739, 0.382802554752739, 0.382802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.867197445247261, 0.867197445247261, 0.367197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.882802554752739, 0.117197445247261, 0.117197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.617197445247261, 0.117197445247261, 0.382802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.617197445247261, 0.382802554752739, 0.117197445247261 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.367197445247261, 0.632802554752739, 0.632802554752739 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.132802554752739, 0.632802554752739, 0.867197445247261 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.632802554752739, 0.367197445247261, 0.632802554752739 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.882802554752739, 0.882802554752739, 0.882802554752739 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.867197445247261, 0.367197445247261, 0.867197445247261 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.882802554752739, 0.617197445247261, 0.617197445247261 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.617197445247261, 0.617197445247261, 0.882802554752739 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.617197445247261, 0.882802554752739, 0.617197445247261 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Mg) - [ 2.195357832857140, -0.195736330000000, -0.195736330000000 ] - [ -0.195736330000000, 2.195357832857140, -0.195736330000000 ] - [ -0.195736330000000, -0.195736330000000, 2.195357832857140 ] - # 2 (Mg) - [ 2.195357832857140, 0.195736330000000, -0.195736330000000 ] - [ 0.195736330000000, 2.195357832857140, 0.195736330000000 ] - [ -0.195736330000000, 0.195736330000000, 2.195357832857140 ] - # 3 (Mg) - [ 2.195357832857140, -0.195736330000000, 0.195736330000000 ] - [ -0.195736330000000, 2.195357832857140, 0.195736330000000 ] - [ 0.195736330000000, 0.195736330000000, 2.195357832857140 ] - # 4 (Mg) - [ 2.195357832857140, 0.195736330000000, 0.195736330000000 ] - [ 0.195736330000000, 2.195357832857140, -0.195736330000000 ] - [ 0.195736330000000, -0.195736330000000, 2.195357832857140 ] - # 5 (Sn) - [ 3.334828002857153, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.334828002857153, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.334828002857153 ] - # 6 (Sn) - [ 3.334828002857153, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.334828002857153, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.334828002857153 ] - # 7 (O) - [ -1.931385917142860, 0.257207540000001, 0.257207540000001 ] - [ 0.257207540000001, -1.931385917142860, -0.257207540000001 ] - [ 0.257207540000001, -0.257207540000001, -1.931385917142860 ] - # 8 (O) - [ -1.931385917142860, -0.257207540000001, 0.257207540000001 ] - [ -0.257207540000001, -1.931385917142860, 0.257207540000001 ] - [ 0.257207540000001, 0.257207540000001, -1.931385917142860 ] - # 9 (O) - [ -1.931385917142860, 0.257207540000001, -0.257207540000001 ] - [ 0.257207540000001, -1.931385917142860, 0.257207540000001 ] - [ -0.257207540000001, 0.257207540000001, -1.931385917142860 ] - # 10 (O) - [ -1.931385917142860, -0.257207540000001, -0.257207540000001 ] - [ -0.257207540000001, -1.931385917142860, -0.257207540000001 ] - [ -0.257207540000001, -0.257207540000001, -1.931385917142860 ] - # 11 (O) - [ -1.931385917142860, -0.257207540000001, -0.257207540000001 ] - [ -0.257207540000001, -1.931385917142860, -0.257207540000001 ] - [ -0.257207540000001, -0.257207540000001, -1.931385917142860 ] - # 12 (O) - [ -1.931385917142860, 0.257207540000001, 0.257207540000001 ] - [ 0.257207540000001, -1.931385917142860, -0.257207540000001 ] - [ 0.257207540000001, -0.257207540000001, -1.931385917142860 ] - # 13 (O) - [ -1.931385917142860, -0.257207540000001, 0.257207540000001 ] - [ -0.257207540000001, -1.931385917142860, 0.257207540000001 ] - [ 0.257207540000001, 0.257207540000001, -1.931385917142860 ] - # 14 (O) - [ -1.931385917142860, 0.257207540000001, -0.257207540000001 ] - [ 0.257207540000001, -1.931385917142860, 0.257207540000001 ] - [ -0.257207540000001, 0.257207540000001, -1.931385917142860 ] dielectric_constant: - [ 3.902200690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.902200690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.902200690000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0026842000428013, -0.0037837583631490, -0.0088587946572615 ] - [ -0.0077269514991930, -0.0005904977254835, 0.0063202478563200 ] - 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