# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ecf64d89-ce8f-44a7-9b87-3958ccbbe79e/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 phono3py: version: "3.21.0" 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: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 2 pair_distance: 3.17763569 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 3 pair_distance: 3.17763569 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 4 pair_distance: 3.17763569 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: [ 29, 30, 31, 32, 33, 34 ] - atom: 6 pair_distance: 3.80815639 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 7 pair_distance: 4.15454411 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 8 pair_distance: 5.15628230 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 9 pair_distance: 4.15454411 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 10 pair_distance: 5.15628230 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 11 pair_distance: 2.81659837 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 12 pair_distance: 2.81659837 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 9 pair_distance: 5.87040890 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 707, 708 ] - atom: 10 pair_distance: 2.93520445 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 709, 710, 711, 712 ] - atom: 11 pair_distance: 5.08392324 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 713, 714, 715, 716 ] - atom: 12 pair_distance: 2.93520445 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 31 pair_distance: 4.64096573 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 749, 750 ] - atom: 32 pair_distance: 6.22650891 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 751, 752 ] - atom: 33 pair_distance: 5.08392324 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: [ 753, 754, 755, 756, 757, 758 ] - atom: 34 pair_distance: 2.93520445 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 4 pair_distance: 5.15628230 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 771, 772, 773, 774 ] - atom: 6 pair_distance: 5.75047099 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 775, 776 ] - atom: 7 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 777, 778 ] - atom: 8 pair_distance: 5.08392324 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 12 pair_distance: 2.93520445 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 793, 794, 795, 796 ] - atom: 13 pair_distance: 5.75047099 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 797, 798 ] - atom: 14 pair_distance: 5.15628230 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 799, 800, 801, 802 ] - atom: 16 pair_distance: 2.81659837 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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