# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b5eb9410-ea90-4dc7-9d11-2367a54dd630/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 Al6Cd4SO12 / I-43m (217) / materials id 9203](https://mdr.nims.go.jp/datasets/d4627bf3-a13b-40cb-b57e-0e4f40af7d01) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.424578395000000, 4.424578395000000, 4.424578395000000 ] # a - [ 4.424578395000000, -4.424578395000000, 4.424578395000000 ] # b - [ 4.424578395000000, 4.424578395000000, -4.424578395000000 ] # c points: - symbol: O # 1 coordinates: [ 0.720596725147880, 0.449519276366471, 0.449519276366471 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.271077448781409, 0.550480723633529, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.279403274852120, 0.728922551218591, 0.728922551218591 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.550480723633529, 0.000000000000000, 0.271077448781409 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.449519276366471, 0.720596725147880, 0.449519276366471 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.271077448781409, 0.550480723633529 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.550480723633529, 0.271077448781409, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.728922551218591, 0.728922551218591, 0.279403274852120 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.449519276366471, 0.449519276366471, 0.720596725147880 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.728922551218591, 0.279403274852120, 0.728922551218591 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.271077448781409, 0.000000000000000, 0.550480723633529 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.550480723633529, 0.271077448781409 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Cd # 20 coordinates: [ 0.670993485433048, 0.670993485433048, 0.670993485433048 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.329006514566952 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.000000000000000, 0.329006514566952, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.329006514566952, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.113005117180210, 0.113005117180210 ] # a* - [ 0.113005117180210, 0.000000000000000, 0.113005117180210 ] # b* - [ 0.113005117180210, 0.113005117180210, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.849156790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.849156790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.849156790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.589220913792531, 0.860298362573940, 0.860298362573940 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.139701637426060, 0.860298362573940, 0.410779086207469 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.589220913792531, 0.139701637426060, 0.139701637426060 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.360298362573940, 0.910779086207469, 0.639701637426060 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.860298362573940, 0.589220913792531, 0.860298362573940 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.410779086207469, 0.139701637426060, 0.860298362573940 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.860298362573940, 0.139701637426060, 0.410779086207469 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.139701637426060, 0.139701637426060, 0.589220913792531 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.360298362573940, 0.360298362573940, 0.089220913792531 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.139701637426060, 0.589220913792531, 0.139701637426060 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.139701637426060, 0.410779086207469, 0.860298362573940 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.910779086207469, 0.360298362573940, 0.639701637426060 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.089220913792531, 0.360298362573940, 0.360298362573940 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.639701637426060, 0.360298362573940, 0.910779086207469 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.089220913792531, 0.639701637426060, 0.639701637426060 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.860298362573940, 0.410779086207469, 0.139701637426060 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.360298362573940, 0.089220913792531, 0.360298362573940 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.910779086207469, 0.639701637426060, 0.360298362573940 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.360298362573940, 0.639701637426060, 0.910779086207469 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.639701637426060, 0.639701637426060, 0.089220913792531 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.860298362573940, 0.860298362573940, 0.589220913792531 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.639701637426060, 0.089220913792531, 0.639701637426060 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.639701637426060, 0.910779086207469, 0.360298362573940 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.410779086207469, 0.860298362573940, 0.139701637426060 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.335496742716524, 0.335496742716524, 0.335496742716524 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.164503257283476, 0.164503257283476, 0.835496742716524 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.664503257283476, 0.335496742716524, 0.664503257283476 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.335496742716524, 0.664503257283476, 0.664503257283476 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.835496742716524, 0.835496742716524, 0.835496742716524 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 44 coordinates: [ 0.664503257283476, 0.664503257283476, 0.335496742716524 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 45 coordinates: [ 0.164503257283476, 0.835496742716524, 0.164503257283476 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 46 coordinates: [ 0.835496742716524, 0.164503257283476, 0.164503257283476 ] mass: 112.411000 reduced_to: 42supercell: lattice: - [ 8.849156790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.849156790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.849156790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.589220913792531, 0.860298362573940, 0.860298362573940 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.139701637426060, 0.860298362573940, 0.410779086207469 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.589220913792531, 0.139701637426060, 0.139701637426060 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.360298362573940, 0.910779086207469, 0.639701637426060 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.860298362573940, 0.589220913792531, 0.860298362573940 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.410779086207469, 0.139701637426060, 0.860298362573940 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.860298362573940, 0.139701637426060, 0.410779086207469 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.139701637426060, 0.139701637426060, 0.589220913792531 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.360298362573940, 0.360298362573940, 0.089220913792531 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.139701637426060, 0.589220913792531, 0.139701637426060 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.139701637426060, 0.410779086207469, 0.860298362573940 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.910779086207469, 0.360298362573940, 0.639701637426060 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.089220913792531, 0.360298362573940, 0.360298362573940 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.639701637426060, 0.360298362573940, 0.910779086207469 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.089220913792531, 0.639701637426060, 0.639701637426060 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.860298362573940, 0.410779086207469, 0.139701637426060 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.360298362573940, 0.089220913792531, 0.360298362573940 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.910779086207469, 0.639701637426060, 0.360298362573940 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.360298362573940, 0.639701637426060, 0.910779086207469 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.639701637426060, 0.639701637426060, 0.089220913792531 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.860298362573940, 0.860298362573940, 0.589220913792531 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.639701637426060, 0.089220913792531, 0.639701637426060 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.639701637426060, 0.910779086207469, 0.360298362573940 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.410779086207469, 0.860298362573940, 0.139701637426060 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.335496742716524, 0.335496742716524, 0.335496742716524 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.164503257283476, 0.164503257283476, 0.835496742716524 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.664503257283476, 0.335496742716524, 0.664503257283476 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.335496742716524, 0.664503257283476, 0.664503257283476 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.835496742716524, 0.835496742716524, 0.835496742716524 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 44 coordinates: [ 0.664503257283476, 0.664503257283476, 0.335496742716524 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 45 coordinates: [ 0.164503257283476, 0.835496742716524, 0.164503257283476 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 46 coordinates: [ 0.835496742716524, 0.164503257283476, 0.164503257283476 ] mass: 112.411000 reduced_to: 42nac: born_effective_charge: - # 1 (O) - [ -2.148877228695651, 0.093817290000000, 0.093817290000000 ] - [ -0.010798570000000, -1.739307498695653, 0.479824030000000 ] - [ -0.010798570000000, 0.479824030000000, -1.739307498695653 ] - # 2 (O) - [ -1.739307498695653, -0.479824030000000, -0.010798570000000 ] - [ -0.479824030000000, -1.739307498695653, 0.010798570000000 ] - [ 0.093817290000000, -0.093817290000000, -2.148877228695651 ] - # 3 (O) - [ -2.148877228695651, -0.093817290000000, -0.093817290000000 ] - [ 0.010798570000000, -1.739307498695653, 0.479824030000000 ] - [ 0.010798570000000, 0.479824030000000, -1.739307498695653 ] - # 4 (O) - [ -1.739307498695653, 0.010798570000000, -0.479824030000000 ] - [ -0.093817290000000, -2.148877228695651, 0.093817290000000 ] - [ -0.479824030000000, -0.010798570000000, -1.739307498695653 ] - # 5 (O) - [ -1.739307498695653, -0.010798570000000, 0.479824030000000 ] - [ 0.093817290000000, -2.148877228695651, 0.093817290000000 ] - [ 0.479824030000000, -0.010798570000000, -1.739307498695653 ] - # 6 (O) - [ -2.148877228695651, 0.093817290000000, -0.093817290000000 ] - [ -0.010798570000000, -1.739307498695653, -0.479824030000000 ] - [ 0.010798570000000, -0.479824030000000, -1.739307498695653 ] - # 7 (O) - [ -1.739307498695653, -0.479824030000000, 0.010798570000000 ] - [ -0.479824030000000, -1.739307498695653, -0.010798570000000 ] - [ -0.093817290000000, 0.093817290000000, -2.148877228695651 ] - # 8 (O) - [ -1.739307498695653, 0.479824030000000, 0.010798570000000 ] - [ 0.479824030000000, -1.739307498695653, 0.010798570000000 ] - [ -0.093817290000000, -0.093817290000000, -2.148877228695651 ] - # 9 (O) - [ -1.739307498695653, 0.479824030000000, -0.010798570000000 ] - [ 0.479824030000000, -1.739307498695653, -0.010798570000000 ] - [ 0.093817290000000, 0.093817290000000, -2.148877228695651 ] - # 10 (O) - [ -1.739307498695653, 0.010798570000000, 0.479824030000000 ] - [ -0.093817290000000, -2.148877228695651, -0.093817290000000 ] - [ 0.479824030000000, 0.010798570000000, -1.739307498695653 ] - # 11 (O) - [ -1.739307498695653, -0.010798570000000, -0.479824030000000 ] - [ 0.093817290000000, -2.148877228695651, -0.093817290000000 ] - [ -0.479824030000000, 0.010798570000000, -1.739307498695653 ] - # 12 (O) - [ -2.148877228695651, -0.093817290000000, 0.093817290000000 ] - [ 0.010798570000000, -1.739307498695653, -0.479824030000000 ] - [ -0.010798570000000, -0.479824030000000, -1.739307498695653 ] - # 13 (Al) - [ 2.529737401304348, 0.000000000000000, 0.312546670000000 ] - [ 0.000000000000000, 2.560255101304349, -0.000000000000000 ] - [ -0.312546670000000, -0.000000000000000, 2.529737401304348 ] - # 14 (Al) - [ 2.529737401304348, 0.000000000000000, -0.312546670000000 ] - [ 0.000000000000000, 2.560255101304349, -0.000000000000000 ] - [ 0.312546670000000, -0.000000000000000, 2.529737401304348 ] - # 15 (Al) - [ 2.529737401304348, -0.312546670000000, 0.000000000000000 ] - [ 0.312546670000000, 2.529737401304348, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.560255101304349 ] - # 16 (Al) - [ 2.529737401304348, 0.312546670000000, 0.000000000000000 ] - [ -0.312546670000000, 2.529737401304348, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.560255101304349 ] - # 17 (Al) - [ 2.560255101304349, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.529737401304348, -0.312546670000000 ] - [ 0.000000000000000, 0.312546670000000, 2.529737401304348 ] - # 18 (Al) - [ 2.560255101304349, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.529737401304348, 0.312546670000000 ] - [ 0.000000000000000, -0.312546670000000, 2.529737401304348 ] - # 19 (S) - [ -1.414571468695653, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.414571468695653, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.414571468695653 ] - # 20 (Cd) - [ 2.171270141304348, 0.134509370000000, 0.134509370000000 ] - [ 0.134509370000000, 2.171270141304348, 0.134509370000000 ] - [ 0.134509370000000, 0.134509370000000, 2.171270141304348 ] - # 21 (Cd) - [ 2.171270141304348, 0.134509370000000, -0.134509370000000 ] - [ 0.134509370000000, 2.171270141304348, -0.134509370000000 ] - [ -0.134509370000000, -0.134509370000000, 2.171270141304348 ] - # 22 (Cd) - [ 2.171270141304348, -0.134509370000000, 0.134509370000000 ] - [ -0.134509370000000, 2.171270141304348, -0.134509370000000 ] - [ 0.134509370000000, -0.134509370000000, 2.171270141304348 ] - # 23 (Cd) - [ 2.171270141304348, -0.134509370000000, -0.134509370000000 ] - [ -0.134509370000000, 2.171270141304348, 0.134509370000000 ] - [ -0.134509370000000, 0.134509370000000, 2.171270141304348 ] dielectric_constant: - [ 3.303224499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.303224499999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.303224499999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0058174798397986, 0.0017741507805545, -0.0079378408475727 ] - [ -0.0095571274027441, 0.0023099673009520, -0.0018235588491327 ] - [ -0.0023476309141114, 0.0050390522314716, -0.0083124353651388 ] - [ -0.0080841555469781, -0.0004049550834360, -0.0058721751057562 ] - [ -0.0004475091172590, -0.0077113913415047, 0.0063509195529574 ] - [ -0.0018924000658130, 0.0098192800651692, -0.0000236852840691 ] - [ 0.0017733077284894, 0.0090695778004846, 0.0038207510022294 ] - [ 0.0081246998615944, 0.0009945308545061, -0.0057445766195989 ] - [ -0.0062692351510300, 0.0068396221722951, -0.0037304502625473 ] - [ 0.0066851791152970, -0.0056138209831731, -0.0048778472880239 ] - [ 0.0017968659056803, 0.0091323946099228, -0.0036565887936241 ] - [ -0.0073395834601123, -0.0060103544566003, -0.0031632505335605 ] - [ -0.0026951831954433, -0.0093541517534139, -0.0022881941607093 ] - [ -0.0086436636147732, -0.0049604008212493, -0.0008255319540728 ] - [ 0.0082902434783766, 0.0033199197405096, 0.0044999995539788 ] - [ -0.0063649312591780, -0.0056983777711041, -0.0051977053440654 ] - [ 0.0037404152344374, -0.0087936757596667, 0.0029462790953741 ] - [ -0.0074548441950894, 0.0026373950637328, 0.0061212290681480 ] - [ 0.0085373974871662, -0.0029291681366006, -0.0043049759782899 ] - [ -0.0093090534617258, 0.0023041330728524, -0.0028341655613812 ] - [ -0.0034068282520307, -0.0046769332451267, -0.0081559681633632 ] - [ 0.0005708024761185, -0.0099836928710770, -0.0000078223566852 ] - [ -0.0035875598878792, -0.0018467968346550, 0.0091497953803562 ] - [ 0.0026825646006937, 0.0023055208606075, 0.0093535245081417 ] - [ -0.0080540350303047, 0.0028724186736845, -0.0051847594634363 ] - [ -0.0040868662278568, 0.0066713460960979, -0.0062282152902483 ] - [ 0.0020325270786350, -0.0079265061209659, -0.0057479852460584 ] - [ -0.0063256921667158, 0.0071481486117697, -0.0029815415536271 ] - [ -0.0081559700173394, 0.0025565359254049, -0.0051907877184851 ] - [ -0.0082375946643423, -0.0050297622851868, -0.0026160132837032 ] - [ 0.0007981445299567, -0.0052932796888394, 0.0084465469539345 ] - [ 0.0053619386852672, 0.0083306625983970, 0.0013600272817496 ] - [ 0.0032092808143448, 0.0094376306427278, 0.0007947606596479 ] - [ -0.0037057458758737, -0.0091739946317490, 0.0014509548580455 ] - [ 0.0085220592229235, 0.0052069101614218, -0.0005124384566622 ] - [ 0.0024058518088588, -0.0047336452420106, -0.0084737524035460 ] - [ 0.0074857414688784, 0.0050791311946070, 0.0042621709220870 ] - [ -0.0055190701126876, -0.0056521135003866, 0.0061313520588845 ] - [ -0.0031576113615923, -0.0022762984378118, 0.0092112950181372 ] - [ 0.0093731820327030, 0.0005272740607033, 0.0034446248920198 ] - [ 0.0024276480295998, -0.0056653736465725, -0.0078746470707646 ] - [ -0.0049368952416741, -0.0060314242511788, 0.0062649011863738 ] - [ -0.0027090396589786, 0.0021920497051915, -0.0093731543365108 ] - [ -0.0097716833860546, -0.0012348412693387, -0.0017289797113449 ] - [ -0.0014378903109123, 0.0064105942581512, 0.0075390153674829 ] - [ 0.0026780336310358, -0.0085139706752322, 0.0045100376065314 ] - # 2 - [ 0.0046015195341756, -0.0027749338291064, -0.0084336089677363 ] - [ -0.0062866704338407, -0.0062850874342970, -0.0045798963743206 ] - [ -0.0089226936263927, 0.0044542513034358, -0.0007383656109084 ] - [ -0.0067899880803935, 0.0072431656785361, 0.0011969180512426 ] - [ -0.0012432031504125, -0.0016681337174937, -0.0097811950101900 ] - [ -0.0047553569785739, 0.0068710601153065, -0.0054931878629966 ] - [ -0.0069094719449520, -0.0069199586492476, -0.0020912603220607 ] - [ 0.0095189052383909, -0.0017460506333653, 0.0025182831946108 ] - [ 0.0025825035688884, 0.0037801933222434, 0.0088904900744079 ] - [ -0.0089534032822567, -0.0003131085873586, 0.0044428068467802 ] - [ -0.0093119714857617, -0.0028977774457389, -0.0022113509272224 ] - [ -0.0086506855530348, 0.0004203597448366, 0.0049988935923298 ] - [ 0.0026836989865661, 0.0002048185729702, 0.0096309817309385 ] - [ -0.0072939892946511, 0.0067989756171543, -0.0007560758737426 ] - [ 0.0062852005478472, -0.0061645683682706, -0.0047428209861072 ] - [ 0.0007539634761059, -0.0025753333176011, -0.0096332340042144 ] - [ 0.0000783926418052, 0.0080935056601345, -0.0058727353697473 ] - [ -0.0064658105776038, -0.0045968306274397, 0.0060878930474491 ] - [ -0.0063458770128369, -0.0053495120296046, -0.0055778639265461 ] - [ 0.0069757539633596, -0.0001723409064919, 0.0071630409223055 ] - [ 0.0037557104587096, -0.0089900629315502, -0.0022524225707240 ] - [ 0.0081685296427480, -0.0051174754389419, 0.0026620609698827 ] - [ -0.0020716407185130, 0.0051901424922384, -0.0082928116850475 ] - [ 0.0077186627469377, -0.0022893146712500, 0.0059313812670436 ] - [ 0.0008963481964919, 0.0053563848281390, -0.0083967673234125 ] - [ -0.0045434774777593, 0.0070637170977707, -0.0054277723949844 ] - [ 0.0010688560002678, 0.0006577598335848, 0.0099209323580001 ] - [ 0.0006033275890043, -0.0064817974326627, -0.0075909352429245 ] - [ -0.0022959232126240, 0.0028083148746524, -0.0093189111041227 ] - [ -0.0065567034918479, -0.0055707751839084, 0.0050966756979760 ] - [ -0.0040746275623717, 0.0061997908691590, -0.0067052220997259 ] - [ 0.0066244223393496, -0.0064244788059653, 0.0038526744920418 ] - [ -0.0003397817312535, -0.0030774964047344, 0.0095086047480139 ] - [ 0.0052638109903733, -0.0082817616059185, 0.0019247645467329 ] - [ -0.0095076160851106, -0.0019921949486973, -0.0023741094466200 ] - [ -0.0027215464482104, -0.0050650710058704, 0.0081815793484953 ] - [ -0.0053383531661493, 0.0084353100101556, 0.0005895171804390 ] - [ 0.0078047315984371, 0.0001805070651832, -0.0062492865093366 ] - [ -0.0002708301239209, 0.0083452329030841, 0.0055030663122717 ] - [ 0.0054823216291265, -0.0083451524973059, 0.0005500721330153 ] - [ -0.0090267641357821, 0.0031477944024143, 0.0029340960511010 ] - [ 0.0067267582697453, 0.0053107915049557, -0.0051523020846321 ] - [ -0.0010290066980681, 0.0099384812989647, 0.0004095542521581 ] - [ -0.0077807887791271, 0.0017996778046174, 0.0060183457672501 ] - [ -0.0048786440527189, 0.0052335961417916, 0.0069862939840444 ] - [ -0.0016757791549905, -0.0045660290144643, -0.0087374563382468 ] - # 3 - [ 0.0031741259085547, 0.0069490292202181, 0.0064525899926461 ] - [ -0.0002249617443286, -0.0099114801576982, 0.0013084163317319 ] - [ -0.0076762670993120, 0.0063252159413334, 0.0010327471692150 ] - [ -0.0075847303607027, -0.0010931063768491, 0.0064247166322201 ] - [ -0.0066454870681900, -0.0014507634681904, 0.0073302651374888 ] - [ 0.0059563055306895, 0.0039050217593146, -0.0070194892609333 ] - [ 0.0032770297480517, -0.0084792587054354, -0.0041669230658462 ] - [ 0.0063179972205051, 0.0054473293816485, -0.0055144821814491 ] - [ 0.0023410638513658, 0.0015219747340854, 0.0096022399966171 ] - [ 0.0082884128306663, -0.0014180761277131, -0.0054121412439492 ] - [ 0.0044557813039361, 0.0088891540105229, -0.0010625224462090 ] - [ -0.0010811275926116, 0.0042368060646768, 0.0089933663051614 ] - [ 0.0019188535815474, -0.0094489377992229, 0.0026524659091115 ] - [ 0.0046058967541871, -0.0088270051526934, 0.0009325744603479 ] - [ 0.0086498928056683, 0.0021046769793114, 0.0045551826816500 ] - [ -0.0083798113882945, 0.0042017133338827, 0.0034820060534815 ] - [ -0.0087552996638475, -0.0034523721004422, -0.0033802151819553 ] - [ 0.0004671019232535, 0.0039195062672980, 0.0091879968662328 ] - [ 0.0036624724345974, 0.0005473035689895, -0.0092890663938410 ] - [ -0.0080057465714535, -0.0002538938044586, 0.0059869491203549 ] - [ 0.0019300017695146, 0.0005723524192239, -0.0097952797753754 ] - [ -0.0040444200074698, -0.0067920022365256, 0.0061246528409543 ] - [ -0.0010675948441091, -0.0067829052125433, 0.0072699682342143 ] - [ 0.0028927533361902, 0.0034023721209176, -0.0089473930329880 ] - [ -0.0031535640007341, 0.0016654506277497, 0.0093424465906850 ] - [ 0.0032427132667507, -0.0022190483552017, -0.0091956856768223 ] - [ -0.0081483336894767, -0.0017286370861740, 0.0055332153319062 ] - [ -0.0017318717942233, 0.0024484423438166, 0.0095396934005962 ] - [ -0.0098703939559123, 0.0015440521689872, 0.0004372940138348 ] - [ -0.0019867491130767, 0.0062934450383894, 0.0075130138766317 ] - [ 0.0084922134011608, -0.0012072708131904, 0.0051405066610952 ] - [ -0.0016121187689655, 0.0096464666555444, -0.0020848870804483 ] - [ -0.0002944141623313, -0.0097313058856780, 0.0022836387762487 ] - [ -0.0051847707597901, 0.0079492882117599, 0.0031507093002690 ] - [ 0.0035104402608293, 0.0093174375771021, -0.0009285290366778 ] - [ -0.0028609298376196, 0.0047217486417837, 0.0083378756423942 ] - [ 0.0059461239275794, -0.0079880007704803, 0.0009140316890972 ] - [ 0.0027392628405704, 0.0025202600209169, -0.0092814184539454 ] - [ 0.0009492031311944, 0.0001314680032937, 0.0099539805896858 ] - [ -0.0056608210544709, -0.0016535929380099, -0.0080759355733328 ] - [ -0.0041058778790175, 0.0070629806450490, 0.0057668077174688 ] - [ 0.0077150195028108, -0.0026337595164119, -0.0057915269904369 ] - [ -0.0004794295370365, -0.0006002344220879, -0.0099704496366793 ] - [ -0.0089762177253622, 0.0032733289534307, -0.0029517508210425 ] - [ 0.0077372620063211, 0.0062398146488490, 0.0010952122139342 ] - [ 0.0095419334481955, -0.0029860686341609, 0.0001868159048079 ] - # 4 - [ -0.0061849824433420, -0.0071924691713011, 0.0031645504254845 ] - [ 0.0083386757691610, 0.0034747111574836, -0.0042886908012663 ] - [ -0.0038756290644114, 0.0039015649297279, 0.0083520830009170 ] - [ -0.0059823495574794, 0.0010867882301897, 0.0079391677847774 ] - [ -0.0017810644219285, -0.0065767648843389, -0.0073194243749811 ] - [ 0.0027700098542614, -0.0095798006032561, 0.0007446246095514 ] - [ -0.0078490404459597, -0.0059633106250991, 0.0016827033209301 ] - [ 0.0032436032509891, 0.0084186732333439, -0.0043133489240208 ] - [ -0.0085564132597758, -0.0036253980319991, -0.0036938166220739 ] - [ 0.0088466529207735, -0.0043833021127815, -0.0015885196528388 ] - [ -0.0020541023396233, -0.0091092080126207, -0.0035781270185895 ] - [ -0.0042974106954236, 0.0090290686361680, -0.0000904482074205 ] - [ 0.0036777330448154, 0.0083050658561920, 0.0041833193489604 ] - [ -0.0041863535778678, -0.0083670501805275, -0.0035308518798738 ] - [ 0.0055393476776736, -0.0053987446949251, -0.0063379162999262 ] - [ 0.0032809505912639, 0.0054534630474343, 0.0077133069437144 ] - [ -0.0066339355722879, 0.0074131361943435, -0.0010179934119859 ] - [ 0.0046461769219064, -0.0043008665612317, -0.0077405159280776 ] - [ -0.0014588618147016, 0.0081531630982375, 0.0056033609288661 ] - [ -0.0088436578365320, -0.0012285571436812, 0.0045033724490714 ] - [ -0.0092869803398286, -0.0001572877955200, -0.0037050312707206 ] - [ -0.0084143426483995, 0.0005524134134353, -0.0053752839195694 ] - [ 0.0010034229541980, 0.0027738763280348, 0.0095550380685666 ] - [ 0.0099713831538843, 0.0007548799433416, -0.0000409178393092 ] - [ 0.0036407306302904, 0.0026176140156080, -0.0089382983471664 ] - [ 0.0021042034542341, -0.0097750147253902, 0.0001463384487901 ] - [ -0.0070358818696348, 0.0048972867368634, 0.0051490726284921 ] - [ 0.0013118612553358, 0.0022727248031937, -0.0096495462077601 ] - [ 0.0013883648499361, 0.0097568598921682, 0.0016959151181769 ] - [ 0.0011083403884924, -0.0032499941568183, 0.0093919710159201 ] - [ -0.0062255457791371, 0.0030077307908239, -0.0072246892834085 ] - [ 0.0072739037146793, 0.0063827781014040, 0.0025200135828627 ] - [ 0.0037811772292392, -0.0047418311939675, -0.0079509581616934 ] - [ 0.0006993348749094, -0.0023732286045535, 0.0096891029885777 ] - [ 0.0055495198675321, 0.0010041431223484, -0.0082579976888897 ] - [ 0.0018402817080557, 0.0012832055621359, 0.0097450883382502 ] - [ -0.0094542629194278, -0.0019432350813489, -0.0026154827602086 ] - [ -0.0047499734406372, -0.0032694029767829, 0.0081699912171706 ] - [ 0.0090801462286833, -0.0008602720257770, -0.0041001068897523 ] - [ -0.0060018996928797, 0.0009940713478036, 0.0079365623686888 ] - [ -0.0060143544645361, -0.0048591721466011, 0.0063416075583885 ] - [ -0.0003992414696512, -0.0039758187010814, -0.0091669772501650 ] - [ 0.0019365999556256, -0.0008759656782700, 0.0097715026859928 ] - [ 0.0062030485205385, -0.0004538494428344, -0.0078304667635515 ] - [ -0.0028745006147607, -0.0089039417279570, -0.0035294571708532 ] - 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