# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/aa24c011-0982-4f95-afb8-adcc908aad84/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 Ga3Os / P4_2/mnm (136) / materials id 570844](https://mdr.nims.go.jp/datasets/26bdfc63-2271-436d-a4c6-860d3d957119) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"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, 2 ]primitive_cell: lattice: - 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symbol: Os # 114 coordinates: [ 0.829690645621554, 0.170309354378446, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 115 coordinates: [ 0.329690645621554, 0.670309354378446, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 116 coordinates: [ 0.829690645621554, 0.670309354378446, 0.000000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 117 coordinates: [ 0.329690645621554, 0.170309354378446, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 118 coordinates: [ 0.829690645621554, 0.170309354378446, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 119 coordinates: [ 0.329690645621554, 0.670309354378446, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 120 coordinates: [ 0.829690645621554, 0.670309354378446, 0.500000000000000 ] mass: 190.230000 reduced_to: 113 - symbol: Os # 121 coordinates: [ 0.420309354378446, 0.420309354378446, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 122 coordinates: [ 0.920309354378446, 0.420309354378446, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 123 coordinates: [ 0.420309354378446, 0.920309354378446, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 124 coordinates: [ 0.920309354378446, 0.920309354378446, 0.250000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 125 coordinates: [ 0.420309354378446, 0.420309354378446, 0.750000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 126 coordinates: [ 0.920309354378446, 0.420309354378446, 0.750000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 127 coordinates: [ 0.420309354378446, 0.920309354378446, 0.750000000000000 ] mass: 190.230000 reduced_to: 121 - symbol: Os # 128 coordinates: [ 0.920309354378446, 0.920309354378446, 0.750000000000000 ] mass: 190.230000 reduced_to: 121nac: born_effective_charge: - # 1 (Ga) - [ 2.375604479999999, 0.018416400000000, 0.864958350000000 ] - [ 0.018416400000000, 2.375604479999999, -0.864958350000000 ] - [ 0.719204820000000, -0.719204820000000, 2.232652197499999 ] - # 2 (Ga) - [ 2.375604479999999, 0.018416400000000, -0.864958350000000 ] - [ 0.018416400000000, 2.375604479999999, 0.864958350000000 ] - [ -0.719204820000000, 0.719204820000000, 2.232652197499999 ] - # 3 (Ga) - [ 2.375604479999999, -0.018416400000000, 0.864958350000000 ] - [ -0.018416400000000, 2.375604479999999, 0.864958350000000 ] - [ 0.719204820000000, 0.719204820000000, 2.232652197499999 ] - # 4 (Ga) - [ 2.375604479999999, -0.018416400000000, -0.864958350000000 ] - [ -0.018416400000000, 2.375604479999999, -0.864958350000000 ] - [ -0.719204820000000, -0.719204820000000, 2.232652197499999 ] - # 5 (Ga) - [ 2.066249959999999, 0.571777560000000, 0.000000000000000 ] - [ 0.589122750000000, 3.554877060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605196537499999 ] - # 6 (Ga) - [ 2.066249959999999, -0.571777560000000, 0.000000000000000 ] - [ -0.589122750000000, 3.554877060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605196537499999 ] - # 7 (Ga) - [ 2.375604479999999, -0.018416400000000, -0.864958350000000 ] - [ -0.018416400000000, 2.375604479999999, -0.864958350000000 ] - [ -0.719204820000000, -0.719204820000000, 2.232652197499999 ] - # 8 (Ga) - [ 2.375604479999999, 0.018416400000000, -0.864958350000000 ] - [ 0.018416400000000, 2.375604479999999, 0.864958350000000 ] - [ -0.719204820000000, 0.719204820000000, 2.232652197499999 ] - # 9 (Ga) - [ 2.375604479999999, -0.018416400000000, 0.864958350000000 ] - [ -0.018416400000000, 2.375604479999999, 0.864958350000000 ] - [ 0.719204820000000, 0.719204820000000, 2.232652197499999 ] - # 10 (Ga) - [ 3.554877060000000, 0.589122750000000, 0.000000000000000 ] - [ 0.571777560000000, 2.066249959999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605196537499999 ] - # 11 (Ga) - [ 2.375604479999999, 0.018416400000000, 0.864958350000000 ] - [ 0.018416400000000, 2.375604479999999, -0.864958350000000 ] - [ 0.719204820000000, -0.719204820000000, 2.232652197499999 ] - # 12 (Ga) - [ 3.554877060000000, -0.589122750000000, 0.000000000000000 ] - [ -0.571777560000000, 2.066249959999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.605196537499999 ] - # 13 (Os) - [ -7.561772469999998, 1.443021200000000, 0.000000000000000 ] - [ 1.443021200000000, -7.561772469999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070500932499999 ] - # 14 (Os) - [ -7.561772469999998, -1.443021200000000, 0.000000000000000 ] - [ -1.443021200000000, -7.561772469999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070500932499999 ] - # 15 (Os) - [ -7.561772469999998, 1.443021200000000, 0.000000000000000 ] - [ 1.443021200000000, -7.561772469999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070500932499999 ] - # 16 (Os) - [ -7.561772469999998, -1.443021200000000, 0.000000000000000 ] - [ -1.443021200000000, -7.561772469999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.070500932499999 ] dielectric_constant: - 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atom: 41 pair_distance: 2.91105219 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: [ 255, 256, 257, 258, 259, 260 ] - atom: 42 pair_distance: 6.10676855 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: [ 261, 262, 263, 264, 265, 266 ] - atom: 43 pair_distance: 4.63766756 displacements: - 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