# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/12ce75f6-4e39-42ad-81b2-db55979160ce/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 Li8Bi2PdO10 / C2/m (12) / materials id 560555](https://mdr.nims.go.jp/datasets/c91afff2-1fd5-4afa-b27d-561c999dfd5d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, -0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 103 coordinates: [ 0.175427374236322, 0.166666666666667, 0.258014810025163 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.175427374236322, 0.500000000000000, 0.258014810025163 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.175427374236322, 0.833333333333333, 0.258014810025163 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.595315118851648, 0.000000000000000, 0.640992021081871 ] mass: 15.999400 reduced_to: 76 - symbol: O # 107 coordinates: [ 0.595315118851648, 0.333333333333333, 0.640992021081871 ] mass: 15.999400 reduced_to: 76 - symbol: O # 108 coordinates: [ 0.595315118851648, 0.666666666666667, 0.640992021081871 ] mass: 15.999400 reduced_to: 76 - symbol: O # 109 coordinates: [ 0.404684881148352, 0.000000000000000, 0.359007978918129 ] mass: 15.999400 reduced_to: 79 - symbol: O # 110 coordinates: [ 0.404684881148352, 0.333333333333333, 0.359007978918129 ] mass: 15.999400 reduced_to: 79 - symbol: O # 111 coordinates: [ 0.404684881148352, 0.666666666666667, 0.359007978918129 ] mass: 15.999400 reduced_to: 79 - symbol: O # 112 coordinates: [ 0.789235279709217, 0.000000000000000, 0.910733228819303 ] mass: 15.999400 reduced_to: 82 - symbol: O # 113 coordinates: [ 0.789235279709217, 0.333333333333333, 0.910733228819303 ] mass: 15.999400 reduced_to: 82 - symbol: O # 114 coordinates: [ 0.789235279709217, 0.666666666666667, 0.910733228819303 ] mass: 15.999400 reduced_to: 82 - symbol: O # 115 coordinates: [ 0.462987781756954, 0.166666666666667, 0.168447308301838 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.462987781756954, 0.500000000000000, 0.168447308301838 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.462987781756954, 0.833333333333333, 0.168447308301838 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.368997813826854, 0.166666666666667, 0.550946513879316 ] mass: 15.999400 reduced_to: 88 - symbol: O # 119 coordinates: [ 0.368997813826854, 0.500000000000000, 0.550946513879316 ] mass: 15.999400 reduced_to: 88 - symbol: O # 120 coordinates: [ 0.368997813826854, 0.833333333333333, 0.550946513879316 ] mass: 15.999400 reduced_to: 88 - symbol: O # 121 coordinates: [ 0.631002186173147, 0.166666666666667, 0.449053486120684 ] mass: 15.999400 reduced_to: 91 - symbol: O # 122 coordinates: [ 0.631002186173147, 0.500000000000000, 0.449053486120684 ] mass: 15.999400 reduced_to: 91 - symbol: O # 123 coordinates: [ 0.631002186173147, 0.833333333333333, 0.449053486120684 ] mass: 15.999400 reduced_to: 91 - symbol: O # 124 coordinates: [ 0.210764720290783, 0.000000000000000, 0.089266771180697 ] mass: 15.999400 reduced_to: 94 - symbol: O # 125 coordinates: [ 0.210764720290783, 0.333333333333333, 0.089266771180697 ] mass: 15.999400 reduced_to: 94 - symbol: O # 126 coordinates: [ 0.210764720290783, 0.666666666666667, 0.089266771180697 ] mass: 15.999400 reduced_to: 94nac: born_effective_charge: - # 1 (Li) - [ 1.185648059047619, 0.000000000000000, 0.426423889523810 ] - [ 0.000000000000000, 1.031825158571428, 0.000000000000000 ] - [ 0.268226030476190, 0.000000000000000, 1.538728839523810 ] - # 2 (Li) - [ 1.354285559047619, 0.000000000000000, -0.212133490476191 ] - [ 0.000000000000000, 1.046834018571428, 0.000000000000000 ] - [ -0.106894129523810, 0.000000000000000, 0.895476129523810 ] - # 3 (Li) - [ 1.142726089047619, 0.000000000000000, -0.024934500476190 ] - [ 0.000000000000000, 1.029286238571428, 0.000000000000000 ] - [ -0.435609269523810, 0.000000000000000, 1.544872319523810 ] - # 4 (Li) - [ 1.142726089047619, 0.000000000000000, -0.024934500476190 ] - [ 0.000000000000000, 1.029286238571428, 0.000000000000000 ] - [ -0.435609269523810, 0.000000000000000, 1.544872319523810 ] - # 5 (Li) - [ 1.354285559047619, 0.000000000000000, -0.212133490476191 ] - [ 0.000000000000000, 1.046834018571428, 0.000000000000000 ] - [ -0.106894129523810, 0.000000000000000, 0.895476129523810 ] - # 6 (Li) - [ 1.185648059047619, 0.000000000000000, 0.426423889523810 ] - [ 0.000000000000000, 1.031825158571428, 0.000000000000000 ] - [ 0.268226030476190, 0.000000000000000, 1.538728839523810 ] - # 7 (Li) - [ 1.290444909047619, 0.000000000000000, -0.142844410476191 ] - [ 0.000000000000000, 1.116596638571428, 0.000000000000000 ] - [ 0.046510040476190, 0.000000000000000, 0.781774919523810 ] - # 8 (Li) - [ 1.290444909047619, 0.000000000000000, -0.142844410476191 ] - [ 0.000000000000000, 1.116596638571428, 0.000000000000000 ] - [ 0.046510040476190, 0.000000000000000, 0.781774919523810 ] - # 9 (Bi) - [ 3.491174959047619, 0.000000000000000, 0.111033549523810 ] - [ 0.000000000000000, 5.926118188571428, 0.000000000000000 ] - [ 0.400333260476190, 0.000000000000000, 4.389494599523809 ] - # 10 (Bi) - [ 3.491174959047619, 0.000000000000000, 0.111033549523810 ] - [ 0.000000000000000, 5.926118188571428, 0.000000000000000 ] - [ 0.400333260476190, 0.000000000000000, 4.389494599523809 ] - # 11 (Pd) - [ 1.341686119047619, 0.000000000000000, -0.344167330476190 ] - [ 0.000000000000000, -0.654892191428572, 0.000000000000000 ] - [ -0.314111449523809, 0.000000000000000, 0.363749449523810 ] - # 12 (O) - [ -1.656704770952381, 0.000000000000000, 0.419314139523810 ] - [ 0.000000000000000, -1.213374701428572, 0.000000000000000 ] - [ 0.217298290476190, 0.000000000000000, -1.436354710476190 ] - 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[ -0.0026667237838736, 0.0000000000000000, 0.0096378723928325 ] - [ 0.0026667237838736, 0.0000000000000000, -0.0096378723928325 ] displacement_ids: [ 34409, 34410, 34411, 34412 ] - atom: 124 pair_distance: 5.97532848 displacements: - [ 0.0060434776506894, 0.0079672064041054, 0.0000000000000000 ] - [ -0.0060434776506894, -0.0079672064041054, 0.0000000000000000 ] - [ -0.0026667237838736, 0.0000000000000000, 0.0096378723928325 ] - [ 0.0026667237838736, 0.0000000000000000, -0.0096378723928325 ] displacement_ids: [ 34413, 34414, 34415, 34416 ] - atom: 125 pair_distance: 7.32500166 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 ] - [ -0.0026667237838736, 0.0000000000000000, 0.0096378723928325 ] - [ 0.0026667237838736, 0.0000000000000000, -0.0096378723928325 ] displacement_ids: [ 34417, 34418, 34419, 34420, 34421, 34422 ]displacement_pair_info: number_of_singles: 66 number_of_pairs: 34356 duplicated_supercell_ids: # 0 means perfect supercell - 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