# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8e5d4919-1ac2-4fa4-b4c5-427e27ba904c/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: "2.24.2" 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: [ 0.898407859999985, 0.367197380000005, 0.367197380000005 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.367197380000005, 0.367197380000005, 0.898407859999985 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.367197380000005, 0.898407859999985, 0.367197380000005 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.882802619999995, 0.882802619999995, 0.882802619999995 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.367197380000005, 0.367197380000005, 0.367197380000005 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.351592140000015, 0.882802619999995, 0.882802619999995 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.882802619999995, 0.882802619999995, 0.351592140000015 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.882802619999995, 0.351592140000015, 0.882802619999995 ] 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: [ 0.867197380000005, 0.132802619999995, 0.632802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.632802619999995, 0.132802619999995, 0.867197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.132802619999995, 0.867197380000005, 0.632802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.382802619999995, 0.382802619999995, 0.882802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.367197380000005, 0.867197380000005, 0.867197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.382802619999995, 0.117197380000005, 0.617197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117197380000005, 0.117197380000005, 0.882802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.117197380000005, 0.382802619999995, 0.617197380000005 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.867197380000005, 0.632802619999995, 0.132802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.632802619999995, 0.632802619999995, 0.367197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.132802619999995, 0.367197380000005, 0.132802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.382802619999995, 0.882802619999995, 0.382802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.367197380000005, 0.367197380000005, 0.367197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.382802619999995, 0.617197380000005, 0.117197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.117197380000005, 0.617197380000005, 0.382802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.117197380000005, 0.882802619999995, 0.117197380000005 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.367197380000005, 0.132802619999995, 0.132802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.132802619999995, 0.132802619999995, 0.367197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.632802619999995, 0.867197380000005, 0.132802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.882802619999995, 0.382802619999995, 0.382802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.867197380000005, 0.867197380000005, 0.367197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.882802619999995, 0.117197380000005, 0.117197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.617197380000005, 0.117197380000005, 0.382802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.617197380000005, 0.382802619999995, 0.117197380000005 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.367197380000005, 0.632802619999995, 0.632802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.132802619999995, 0.632802619999995, 0.867197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.632802619999995, 0.367197380000005, 0.632802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.882802619999995, 0.882802619999995, 0.882802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.867197380000005, 0.367197380000005, 0.867197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.882802619999995, 0.617197380000005, 0.617197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.617197380000005, 0.617197380000005, 0.882802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.617197380000005, 0.882802619999995, 0.617197380000005 ] 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: [ 0.867197380000005, 0.132802619999995, 0.632802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.632802619999995, 0.132802619999995, 0.867197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.132802619999995, 0.867197380000005, 0.632802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.382802619999995, 0.382802619999995, 0.882802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.367197380000005, 0.867197380000005, 0.867197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.382802619999995, 0.117197380000005, 0.617197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.117197380000005, 0.117197380000005, 0.882802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.117197380000005, 0.382802619999995, 0.617197380000005 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.867197380000005, 0.632802619999995, 0.132802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.632802619999995, 0.632802619999995, 0.367197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.132802619999995, 0.367197380000005, 0.132802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.382802619999995, 0.882802619999995, 0.382802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.367197380000005, 0.367197380000005, 0.367197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.382802619999995, 0.617197380000005, 0.117197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.117197380000005, 0.617197380000005, 0.382802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.117197380000005, 0.882802619999995, 0.117197380000005 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.367197380000005, 0.132802619999995, 0.132802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.132802619999995, 0.132802619999995, 0.367197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.632802619999995, 0.867197380000005, 0.132802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.882802619999995, 0.382802619999995, 0.382802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.867197380000005, 0.867197380000005, 0.367197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.882802619999995, 0.117197380000005, 0.117197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.617197380000005, 0.117197380000005, 0.382802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.617197380000005, 0.382802619999995, 0.117197380000005 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.367197380000005, 0.632802619999995, 0.632802619999995 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.132802619999995, 0.632802619999995, 0.867197380000005 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.632802619999995, 0.367197380000005, 0.632802619999995 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.882802619999995, 0.882802619999995, 0.882802619999995 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.867197380000005, 0.367197380000005, 0.867197380000005 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.882802619999995, 0.617197380000005, 0.617197380000005 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.617197380000005, 0.617197380000005, 0.882802619999995 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.617197380000005, 0.882802619999995, 0.617197380000005 ] 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 - [ 0.0188684149348617, -0.0058049093307634, -0.0225895096340647 ] - [ 0.0223732407423064, 0.0018259422943334, -0.0199023625086211 ] - 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[ -0.3108643400000000, 0.2742403000000000, -0.2199824800000000 ] - [ 0.0181118400000000, 0.2527534800000000, -0.0776355700000000 ] - [ -0.0140019900000000, 0.1747620100000000, 0.4167490000000000 ] - [ -0.0855192700000000, -0.4925500300000000, -0.2041415600000000 ] - [ 0.3285685200000000, -0.1214419400000000, 0.2284952300000000 ] - [ 0.2215671400000000, 0.3406654900000000, -0.2162568200000000 ] - [ -0.2053987600000000, 0.3600383700000000, 0.4174410400000000 ] - [ 0.3273768800000000, 0.2612780100000000, 0.2762257100000000 ] - [ 0.1545570800000000, 0.2432100300000000, 0.1911888200000000 ] - [ -0.2061967700000000, -0.1544511500000000, -0.3031384000000000 ] - [ 0.0077317500000000, -0.3218838000000001, 0.0743326100000000 ] - [ -0.3121912700000000, 0.1086001100000000, -0.0086081900000000 ] - [ 0.2058406400000000, -0.1559181700000000, 0.2827017400000000 ] - [ 0.2807174100000000, 0.2060384200000000, -0.2208141000000000 ] - [ 0.3130741800000000, -0.1442867700000000, 0.0552517700000000 ] - [ 0.0693108100000000, -0.5155267300000000, -0.3831724900000000 ] - 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[ -0.3866891200000000, -0.2643821100000000, 0.0879736200000000 ] - [ 0.1518814200000000, -0.3446006900000000, -0.1318723800000000 ] - [ -0.0269112500000000, -0.0355176000000000, 0.0324776600000000 ] - [ -0.1292386600000000, -0.4319791800000000, -0.4669721100000000 ] - [ -0.2768532300000000, 0.1953352000000000, 0.6340051099999999 ] - [ 0.3840219600000000, 0.4306475700000000, -0.1046426300000000 ] - [ -0.4540881200000000, 0.5649036800000000, -0.7135068900000000 ] - [ 0.2341639900000000, -0.1720451700000000, 0.2580770400000000 ] - [ -0.3720435600000000, -0.2992816700000000, 0.1761938400000000 ] - [ 0.4189240000000000, -0.3949911500000000, 0.4540844900000000 ] - [ 0.4020797700000000, 0.3992275600000000, 0.6020511800000000 ] - [ 0.0382335800000000, 0.4250747200000000, -0.0270446500000000 ] - [ 0.1778121500000000, 0.0458636700000000, -0.0784272700000000 ] - [ -0.2085380000000000, -0.0236042100000000, 0.1950716800000000 ] - [ -0.0701876500000000, -0.1176565800000000, -0.1656565400000000 ] - # 99 - [ 0.0912820100000000, 0.1667836800000000, 0.0280434900000000 ] - [ -0.1498083300000000, -0.1768210700000000, 0.3030726800000000 ] - [ -0.1206259800000000, 0.3583435400000000, -0.2840432700000000 ] - [ -0.1615062100000000, -0.1021049700000000, -0.2093661800000000 ] - [ -0.0719794800000000, -0.0502573000000000, -0.1995336500000000 ] - [ -0.1952338900000000, 0.1531697200000000, -0.1939764900000000 ] - [ 0.0086898200000000, 0.1868537300000000, -0.4914940100000000 ] - [ 0.0386538200000000, 0.3378321700000000, -0.1991151700000000 ] - [ 0.2002843700000000, 0.0131855900000000, -0.1606120200000000 ] - [ -0.2902106800000000, 0.3088341100000000, -0.1609761100000000 ] - [ 0.1785527000000000, 0.3024695300000000, 0.0980928800000000 ] - [ -0.0011937400000000, -0.2645630800000000, -0.1083784600000000 ] - [ -0.3242471400000000, 0.0906083500000000, 0.2900482100000000 ] - [ -0.2163448000000000, -0.1577769600000000, 0.0230568000000000 ] - [ -0.1977540100000000, 0.1600502700000000, -0.0033122500000000 ] - [ -0.2543617200000000, -0.3280680600000001, -0.0245408900000000 ] - [ 1.0519794600000001, 0.6324133100000000, -0.3073957400000000 ] - [ 0.8148464000000000, -0.4265342500000000, 0.5384863300000000 ] - [ -0.2895973400000000, -0.1010881400000000, 0.2052040700000000 ] - [ 1.1244142000000001, -0.1873631600000000, 0.1092590900000000 ] - [ -0.5702552099999999, 0.4339525200000000, -1.0404521099999999 ] - [ -0.0677156300000000, -0.7476236700000000, -0.6688398600000000 ] - [ 0.5545904100000000, 0.2144774800000000, -0.4442909100000000 ] - [ 0.6870949000000000, 0.3976854300000000, -0.7772668899999999 ] - [ 0.4760414000000000, -0.0453443900000000, -0.1735632800000000 ] - [ -0.4702324400000000, -0.5475515600000000, 0.4051849000000000 ] - [ 0.5654658800000000, -0.3815938100000000, 0.5739832200000000 ] - [ -0.0506400900000000, 0.0578380400000000, 0.1174742000000000 ] - [ -0.1089572500000000, -0.3354552500000000, 0.0094940700000000 ] - [ -0.1325034400000000, -0.2024363700000000, -0.0434173200000000 ] - 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[ -0.3697499600000000, -0.4629893400000000, -0.2839725100000000 ] - [ -0.2634872900000000, -0.0697733700000000, -0.2529759000000000 ] - [ -0.3008537300000000, -0.2683478000000000, 0.2085366100000000 ] - [ -0.0281867100000000, -0.0666122100000000, -0.4071879600000000 ] - [ -0.2778911400000000, 0.1476886400000000, -0.0011828500000000 ] - [ -0.1330888200000000, -0.1497035800000000, 0.1586509600000000 ] - [ -0.1346936400000000, -0.2149887800000000, -0.1443801800000000 ] - [ 0.3772370600000000, 0.2569340500000000, 0.3240129300000000 ] - [ 0.3021437900000000, 0.0165361200000000, -0.2784667800000000 ] - [ -0.2700179800000000, -0.2863254900000000, 0.2467933300000000 ] - [ 0.2945487800000000, 0.3206786900000000, -0.2977699000000000 ] - [ 0.2597807600000000, -0.5688914500000001, -0.7295004700000000 ] - [ -0.0188991900000000, 0.4214526400000000, 0.6166940700000000 ] - [ -0.0329027200000000, 0.9361599200000000, 0.5103599799999999 ] - [ -0.1545477200000000, 0.3717415600000000, 0.0503817400000000 ] - 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[ 0.0396934700000000, 0.1772867200000000, -0.1800768700000000 ] - [ 0.1808618400000000, -0.0316938200000000, 0.0054945900000000 ] - [ 0.1057843200000000, 0.0243663100000000, -0.2242897800000000 ] - [ -0.0760887700000000, -0.0693362300000000, -0.0582644600000000 ] - [ -0.0293101800000000, 0.5309311200000000, 0.5462408000000000 ] - [ -0.1364763400000000, 0.0137450900000000, 0.2452310100000000 ] - [ 0.1927298100000000, 0.1704527200000000, 0.2381266400000000 ] - [ 0.0434984200000000, 0.1323678000000000, 0.0957726400000000 ] - [ -0.2551824600000000, -0.4602008800000000, -0.3098902000000000 ] - [ -0.1092734400000000, 0.0169875000000000, 0.3142884200000000 ] - [ 0.1060266600000000, -0.0734402200000000, -0.0739094400000000 ] - [ -0.0691824400000000, -0.1750702500000000, 0.3618943000000000 ] - [ 0.2577762700000000, -0.3745302100000000, -0.6448700800000000 ] - [ -0.1164848800000000, -0.0808026100000000, -0.1062827200000000 ] - [ 0.1811598200000000, -0.2810795600000000, -0.1585688400000000 ] - [ -0.2137492100000000, -0.1882797900000000, -0.6444895800000000 ] - [ -0.1303569700000000, -0.1998954600000000, -0.3028474700000000 ] - [ 0.2229078700000000, 0.1568210000000000, -0.0435239000000000 ] - [ -0.1425597500000000, -0.2340004600000000, 0.3801177600000000 ] - [ -0.0408886000000000, 0.5894417500000000, -0.2776104800000000 ] - # 101 - [ -0.2967772800000000, -0.1151869000000000, -0.2946981900000000 ] - [ 0.0329149900000000, 0.0975468600000000, 0.4094384400000000 ] - [ -0.1141981100000000, -0.0066101600000000, 0.1634494600000000 ] - [ -0.0491699000000000, -0.2708757100000000, 0.1307573300000000 ] - [ -0.3694646400000000, -0.0307764600000000, 0.0747982900000000 ] - [ -0.2108093700000000, 0.0415880700000000, -0.2009831400000000 ] - [ 0.0835589500000000, 0.2959036300000000, -0.2978673700000000 ] - [ 0.0773372600000000, -0.0338329000000000, -0.3185218800000000 ] - [ -0.0351443700000000, -0.0056891500000000, 0.2659670700000000 ] - [ -0.0260768400000000, -0.2117290400000000, 0.1345302700000000 ] - [ 0.2622564900000000, 0.5493103900000000, 0.0619457000000000 ] - 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[ -0.4776689100000000, 0.4308369800000000, -0.5290350300000000 ] - [ 0.4681666400000000, 0.5357568800000000, 0.5914132200000001 ] - [ -0.1738178300000000, -0.1705066800000000, 0.0971431200000000 ] - [ -0.2697187100000000, -0.1069327600000000, 0.0383642500000000 ] - [ -0.4300208200000000, -0.3724477100000000, 0.3400085600000000 ] - [ -0.6603944400000000, 0.5970709200000001, -0.5945757200000000 ] - [ -0.5058858200000000, 0.5459211700000001, 0.2654570900000000 ] - [ 0.1110972200000000, 0.1721115300000000, -0.5283185100000000 ] - [ 0.2506807599999999, -0.0173407100000000, 0.1329191000000000 ] - [ 0.1685886400000000, 0.4355066000000000, 0.2995807600000000 ] - [ -0.1772723600000000, 0.2146287800000000, -0.3642704800000000 ] - [ 0.0807214700000000, 0.1747665400000000, 0.4205290600000000 ] - [ 0.2114268500000000, 0.1669497700000000, 0.0295765500000000 ] - [ -0.1486144700000000, 0.3986445400000000, -0.2352516100000000 ] - # 102 - [ 0.1202688000000000, -0.0075462200000000, 0.2458658400000000 ] - 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