# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c97e822c-a08b-4c7e-b1aa-bea04c25f4ae/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 Al2CdO4 / Fd-3m (227) / materials id 36866](https://mdr.nims.go.jp/datasets/4998f8ff-480c-44e0-8640-e28ba25230dc) ## 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, 4.196789500000000, 4.196789500000000 ] # a - [ 4.196789500000000, 0.000000000000000, 4.196789500000000 ] # b - [ 4.196789500000000, 4.196789500000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 - symbol: O # 7 coordinates: [ 0.814421343115058, 0.395192885628314, 0.395192885628314 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.395192885628314, 0.395192885628314, 0.395192885628314 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.395192885628314, 0.814421343115058, 0.395192885628314 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.395192885628314, 0.395192885628314, 0.814421343115058 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.854807114371686, 0.854807114371686, 0.435578656884942 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.854807114371686, 0.435578656884942, 0.854807114371686 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.854807114371686, 0.854807114371686, 0.854807114371686 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.435578656884942, 0.854807114371686, 0.854807114371686 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.119138689228993, 0.119138689228993, 0.119138689228993 ] # a* - [ 0.119138689228993, -0.119138689228993, 0.119138689228993 ] # b* - [ 0.119138689228993, 0.119138689228993, -0.119138689228993 ] # c*unit_cell: lattice: - [ 8.393578999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.393578999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.393578999999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 15 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 16 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.895192885628314, 0.104807114371686, 0.604807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.395192885628314, 0.895192885628314, 0.895192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.104807114371686, 0.895192885628314, 0.604807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.604807114371686, 0.104807114371686, 0.895192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.145192885628314, 0.145192885628314, 0.854807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.145192885628314, 0.354807114371686, 0.645192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.354807114371686, 0.354807114371686, 0.854807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.354807114371686, 0.145192885628314, 0.645192885628314 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.895192885628314, 0.604807114371686, 0.104807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.395192885628314, 0.395192885628314, 0.395192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.104807114371686, 0.395192885628314, 0.104807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.604807114371686, 0.604807114371686, 0.395192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.145192885628314, 0.645192885628314, 0.354807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.145192885628314, 0.854807114371686, 0.145192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.354807114371686, 0.854807114371686, 0.354807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.354807114371686, 0.645192885628314, 0.145192885628314 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.395192885628314, 0.104807114371686, 0.104807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.895192885628314, 0.895192885628314, 0.395192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.604807114371686, 0.895192885628314, 0.104807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.104807114371686, 0.104807114371686, 0.395192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.645192885628314, 0.145192885628314, 0.354807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.645192885628314, 0.354807114371686, 0.145192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.854807114371686, 0.354807114371686, 0.354807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.854807114371686, 0.145192885628314, 0.145192885628314 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.395192885628314, 0.604807114371686, 0.604807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.895192885628314, 0.395192885628314, 0.895192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.604807114371686, 0.395192885628314, 0.604807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.104807114371686, 0.604807114371686, 0.895192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.645192885628314, 0.645192885628314, 0.854807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.645192885628314, 0.854807114371686, 0.645192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.854807114371686, 0.854807114371686, 0.854807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.854807114371686, 0.645192885628314, 0.645192885628314 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 8.393578999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.393578999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.393578999999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 12 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 13 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 15 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 16 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.895192885628314, 0.104807114371686, 0.604807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.395192885628314, 0.895192885628314, 0.895192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.104807114371686, 0.895192885628314, 0.604807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.604807114371686, 0.104807114371686, 0.895192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.145192885628314, 0.145192885628314, 0.854807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.145192885628314, 0.354807114371686, 0.645192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.354807114371686, 0.354807114371686, 0.854807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.354807114371686, 0.145192885628314, 0.645192885628314 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.895192885628314, 0.604807114371686, 0.104807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.395192885628314, 0.395192885628314, 0.395192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.104807114371686, 0.395192885628314, 0.104807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.604807114371686, 0.604807114371686, 0.395192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.145192885628314, 0.645192885628314, 0.354807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.145192885628314, 0.854807114371686, 0.145192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.354807114371686, 0.854807114371686, 0.354807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.354807114371686, 0.645192885628314, 0.145192885628314 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.395192885628314, 0.104807114371686, 0.104807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.895192885628314, 0.895192885628314, 0.395192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.604807114371686, 0.895192885628314, 0.104807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.104807114371686, 0.104807114371686, 0.395192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.645192885628314, 0.145192885628314, 0.354807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.645192885628314, 0.354807114371686, 0.145192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.854807114371686, 0.354807114371686, 0.354807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.854807114371686, 0.145192885628314, 0.145192885628314 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.395192885628314, 0.604807114371686, 0.604807114371686 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.895192885628314, 0.395192885628314, 0.895192885628314 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.604807114371686, 0.395192885628314, 0.604807114371686 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.104807114371686, 0.604807114371686, 0.895192885628314 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.645192885628314, 0.645192885628314, 0.854807114371686 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.645192885628314, 0.854807114371686, 0.645192885628314 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.854807114371686, 0.854807114371686, 0.854807114371686 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.854807114371686, 0.645192885628314, 0.645192885628314 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Al) - [ 2.959004467142860, 0.165638330000000, -0.165638330000000 ] - [ 0.165638330000000, 2.959004467142860, -0.165638330000000 ] - [ -0.165638330000000, -0.165638330000000, 2.959004467142860 ] - # 2 (Al) - [ 2.959004467142860, -0.165638330000000, 0.165638330000000 ] - [ -0.165638330000000, 2.959004467142860, -0.165638330000000 ] - [ 0.165638330000000, -0.165638330000000, 2.959004467142860 ] - # 3 (Al) - [ 2.959004467142860, 0.165638330000000, 0.165638330000000 ] - [ 0.165638330000000, 2.959004467142860, 0.165638330000000 ] - [ 0.165638330000000, 0.165638330000000, 2.959004467142860 ] - # 4 (Al) - [ 2.959004467142860, -0.165638330000000, -0.165638330000000 ] - [ -0.165638330000000, 2.959004467142860, 0.165638330000000 ] - [ -0.165638330000000, 0.165638330000000, 2.959004467142860 ] - # 5 (Cd) - [ 2.149379117142848, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.149379117142848, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.149379117142848 ] - # 6 (Cd) - [ 2.149379117142848, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.149379117142848, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.149379117142848 ] - # 7 (O) - [ -2.016847012857143, 0.109349020000000, 0.109349020000000 ] - [ 0.109349020000000, -2.016847012857143, -0.109349020000000 ] - [ 0.109349020000000, -0.109349020000000, -2.016847012857143 ] - # 8 (O) - [ -2.016847012857143, -0.109349020000000, -0.109349020000000 ] - [ -0.109349020000000, -2.016847012857143, -0.109349020000000 ] - [ -0.109349020000000, -0.109349020000000, -2.016847012857143 ] - # 9 (O) - [ -2.016847012857143, 0.109349020000000, -0.109349020000000 ] - [ 0.109349020000000, -2.016847012857143, 0.109349020000000 ] - [ -0.109349020000000, 0.109349020000000, -2.016847012857143 ] - # 10 (O) - [ -2.016847012857143, -0.109349020000000, 0.109349020000000 ] - [ -0.109349020000000, -2.016847012857143, 0.109349020000000 ] - [ 0.109349020000000, 0.109349020000000, -2.016847012857143 ] - # 11 (O) - [ -2.016847012857143, -0.109349020000000, 0.109349020000000 ] - [ -0.109349020000000, -2.016847012857143, 0.109349020000000 ] - [ 0.109349020000000, 0.109349020000000, -2.016847012857143 ] - # 12 (O) - [ -2.016847012857143, 0.109349020000000, -0.109349020000000 ] - [ 0.109349020000000, -2.016847012857143, 0.109349020000000 ] - [ -0.109349020000000, 0.109349020000000, -2.016847012857143 ] - # 13 (O) - [ -2.016847012857143, -0.109349020000000, -0.109349020000000 ] - [ -0.109349020000000, -2.016847012857143, -0.109349020000000 ] - [ -0.109349020000000, -0.109349020000000, -2.016847012857143 ] - # 14 (O) - [ -2.016847012857143, 0.109349020000000, 0.109349020000000 ] - [ 0.109349020000000, -2.016847012857143, -0.109349020000000 ] - [ 0.109349020000000, -0.109349020000000, -2.016847012857143 ] dielectric_constant: - [ 3.745066629999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.745066629999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.745066629999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0009454643025454, 0.0019181298984273, -0.0097686680230916 ] - [ -0.0099042371228877, 0.0013778715042747, 0.0000869317624362 ] - 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