# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b9dcdf02-b943-43c6-a694-54b95c1d297e/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 Cs2Sn(GeO3)3 / P6_3/m (176) / materials id 540707](https://mdr.nims.go.jp/datasets/371caced-6092-4dea-9d43-694d55e344a0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 98 coordinates: [ 0.876454316058307, 0.487045863363734, 0.108014648546584 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.376454316058307, 0.987045863363734, 0.108014648546584 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.876454316058307, 0.987045863363734, 0.108014648546584 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.487045863363734, 0.110591547305426, 0.608014648546584 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.987045863363734, 0.110591547305426, 0.608014648546584 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.487045863363734, 0.610591547305426, 0.608014648546584 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.987045863363734, 0.610591547305426, 0.608014648546584 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.389408452694574, 0.376454316058307, 0.608014648546584 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.889408452694574, 0.376454316058307, 0.608014648546584 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.389408452694574, 0.876454316058307, 0.608014648546584 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.889408452694574, 0.876454316058307, 0.608014648546584 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.110591547305426, 0.123545683941693, 0.108014648546584 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.610591547305426, 0.123545683941693, 0.108014648546584 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.110591547305426, 0.623545683941693, 0.108014648546584 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.610591547305426, 0.623545683941693, 0.108014648546584 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.012954136636266, 0.389408452694574, 0.108014648546584 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.512954136636267, 0.389408452694574, 0.108014648546584 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.012954136636266, 0.889408452694574, 0.108014648546584 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.512954136636267, 0.889408452694574, 0.108014648546584 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.123545683941693, 0.012954136636266, 0.608014648546584 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.623545683941693, 0.012954136636266, 0.608014648546584 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.123545683941693, 0.512954136636267, 0.608014648546584 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.623545683941693, 0.512954136636267, 0.608014648546584 ] mass: 15.999400 reduced_to: 117nac: born_effective_charge: - # 1 (Cs) - [ 1.494046980666667, 0.028783800666667, 0.000000000000000 ] - [ -0.028783800666666, 1.494046980666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.147603711333333 ] - # 2 (Cs) - [ 1.494046980666667, 0.028783800666667, 0.000000000000000 ] - [ -0.028783800666666, 1.494046980666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.147603711333333 ] - # 3 (Cs) - [ 1.494046980666667, 0.028783800666667, 0.000000000000000 ] - [ -0.028783800666666, 1.494046980666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.147603711333333 ] - # 4 (Cs) - [ 1.494046980666667, 0.028783800666667, 0.000000000000000 ] - [ -0.028783800666666, 1.494046980666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.147603711333333 ] - # 5 (Sn) - [ 4.196780870666672, -0.576507909333339, 0.000000000000000 ] - [ 0.576507909333327, 4.196780870666664, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.850679431333332 ] - # 6 (Sn) - [ 4.196780870666672, -0.576507909333339, 0.000000000000000 ] - [ 0.576507909333327, 4.196780870666664, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.850679431333332 ] - # 7 (Ge) - [ 3.322209690974697, 0.611179970079223, 0.000000000000000 ] - [ 0.240874245412549, 3.185917417025304, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298696321333333 ] - # 8 (Ge) - [ 3.588940783521396, -0.086876977329474, 0.000000000000000 ] - [ -0.457182701996130, 2.919186324478604, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298696321333333 ] - # 9 (Ge) - [ 2.851040187503903, 0.031155594250257, 0.000000000000000 ] - [ -0.339150130416413, 3.657086920496096, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298696321333333 ] - # 10 (Ge) - [ 2.851040187503903, 0.031155594250257, 0.000000000000000 ] - [ -0.339150130416413, 3.657086920496096, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298696321333333 ] - # 11 (Ge) - [ 3.588940783521396, -0.086876977329474, 0.000000000000000 ] - [ -0.457182701996130, 2.919186324478604, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298696321333333 ] - # 12 (Ge) - [ 3.322209690974697, 0.611179970079223, 0.000000000000000 ] - [ 0.240874245412549, 3.185917417025304, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298696321333333 ] - # 13 (O) - [ -1.560766893043143, -0.531371242811485, 0.000000000000000 ] - 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atom: 12 pair_distance: 8.51398493 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 13 pair_distance: 4.03316209 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 14 pair_distance: 8.33714224 displacements: - 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