# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/fc5d3dd6-09b4-4c97-94c5-4a8c7f4c5f0f/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 Ba4Na(SbO4)3 / Im-3m (229) / materials id 6273](https://mdr.nims.go.jp/datasets/c8c101d5-148e-429b-b084-142a7803bae7) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 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: - [ -4.151005940000000, 4.151005940000000, 4.151005940000000 ] # a - [ 4.151005940000000, -4.151005940000000, 4.151005940000000 ] # b - [ 4.151005940000000, 4.151005940000000, -4.151005940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.729351418028643, 0.729351418028643, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.729351418028643, 0.729351418028643 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.270648581971357, 0.270648581971357 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.729351418028643, 0.000000000000000, 0.729351418028643 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.270648581971357, 0.000000000000000, 0.270648581971357 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.270648581971357, 0.270648581971357, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.120452730549453, 0.120452730549453 ] # a* - [ 0.120452730549453, 0.000000000000000, 0.120452730549453 ] # b* - [ 0.120452730549453, 0.120452730549453, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.302011880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.302011880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.302011880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729351418028643 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.729351418028643, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.270648581971357, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.729351418028643, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.270648581971357, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270648581971357 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229351418028643 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.229351418028643, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.770648581971357, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.229351418028643, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.770648581971357, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770648581971357 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 36 - symbol: Ba # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 36supercell: lattice: - [ 8.302011880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.302011880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.302011880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729351418028643 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.729351418028643, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.270648581971357, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.729351418028643, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.270648581971357, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270648581971357 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229351418028643 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.229351418028643, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.770648581971357, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.229351418028643, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.770648581971357, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770648581971357 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 28 - symbol: Sb # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 36 - symbol: Ba # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 34 - symbol: Ba # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 36nac: born_effective_charge: - # 1 (O) - [ -2.043693109499997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.043693109499997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.959243639499999 ] - # 2 (O) - [ -1.959243639499999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.043693109499997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.043693109499997 ] - # 3 (O) - [ -1.959243639499999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.043693109499997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.043693109499997 ] - # 4 (O) - [ -2.043693109499997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.959243639499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.043693109499997 ] - # 5 (O) - [ -2.043693109499997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.959243639499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.043693109499997 ] - # 6 (O) - [ -2.043693109499997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.043693109499997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.959243639499999 ] - # 7 (O) - [ -1.683033119500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.683033119499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.945449029500002 ] - # 8 (O) - [ -3.945449029500002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.683033119499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.683033119500000 ] - # 9 (O) - [ -1.683033119500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.683033119499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.945449029500002 ] - # 10 (O) - [ -1.683033119500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.945449029500002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.683033119500000 ] - # 11 (O) - [ -1.683033119500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.945449029500002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.683033119500000 ] - # 12 (O) - [ -3.945449029500002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.683033119499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.683033119500000 ] - # 13 (Na) - [ 1.229282230500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.229282230500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.229282230500001 ] - # 14 (Sb) - [ 5.597546420500004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.310378220500003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.597546420500004 ] - # 15 (Sb) - [ 5.597546420500004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.597546420500004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.310378220500003 ] - # 16 (Sb) - [ 3.310378220500003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.597546420500004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.597546420500004 ] - # 17 (Ba) - [ 2.745384240499998, -0.208629520000000, -0.208629520000000 ] - [ -0.208629520000000, 2.745384240499998, -0.208629520000000 ] - [ -0.208629520000000, -0.208629520000000, 2.745384240499998 ] - # 18 (Ba) - [ 2.745384240499998, -0.208629520000000, 0.208629520000000 ] - [ -0.208629520000000, 2.745384240499998, 0.208629520000000 ] - [ 0.208629520000000, 0.208629520000000, 2.745384240499998 ] - # 19 (Ba) - [ 2.745384240499998, 0.208629520000000, -0.208629520000000 ] - [ 0.208629520000000, 2.745384240499998, 0.208629520000000 ] - [ -0.208629520000000, 0.208629520000000, 2.745384240499998 ] - # 20 (Ba) - [ 2.745384240499998, 0.208629520000000, 0.208629520000000 ] - [ 0.208629520000000, 2.745384240499998, -0.208629520000000 ] - [ 0.208629520000000, -0.208629520000000, 2.745384240499998 ] dielectric_constant: - [ 4.407432889999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.407432889999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.407432889999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0051544340011786, -0.0082146032504531, 0.0024396933342409 ] - [ 0.0076699874005331, -0.0009817093036003, 0.0063409415798357 ] - [ 0.0073144734382467, 0.0066818075487418, -0.0013608549528736 ] - [ 0.0072890766174773, 0.0066428705800550, -0.0016557875833528 ] - [ -0.0079697003387503, 0.0059087169457213, 0.0012533716790598 ] - [ -0.0033160529647358, 0.0032998513621591, -0.0088382562602995 ] - [ 0.0081301560281096, -0.0056048982126436, -0.0015766036231399 ] - [ -0.0052459978016973, 0.0048478113919492, -0.0069984449538933 ] - [ -0.0097245225872715, 0.0016367673326481, -0.0016597147792386 ] - [ -0.0002469212485765, 0.0088632309411831, -0.0046240855507069 ] - [ 0.0019411579578251, -0.0079614592061133, -0.0057312366110785 ] - [ -0.0059685308492712, -0.0003474014556260, 0.0080159810210558 ] - [ -0.0011275410773639, 0.0053326217688170, 0.0083840202880000 ] - [ -0.0089643630295553, 0.0030964078172351, -0.0031705605346227 ] - [ 0.0093311986146413, -0.0031117155176138, -0.0018016545039375 ] - [ 0.0072642022656506, -0.0063723459272158, 0.0025738245526089 ] - [ -0.0063431429486721, -0.0002327180991674, 0.0077272491754201 ] - 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