# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cf15cd0d-c74a-47c8-9853-6bb7cf3941d3/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 phono3py: version: "3.21.0" 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: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 13, 14, 15, 16, 17, 18 ] - atom: 2 pair_distance: 5.62555283 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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