# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cae4aafe-2b97-4e60-a8a2-5e9e8a68b7c1/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 Rb3Tm2Cu4Br13 / Pn-3 (201) / materials id 623862](https://mdr.nims.go.jp/datasets/8c9baf96-016b-480c-b88f-ee1aac32345a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.863289199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.863289199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.863289199999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Tm # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 168.934210 - symbol: Tm # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 168.934210 - symbol: Tm # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 168.934210 - symbol: Tm # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 168.934210 - symbol: Cu # 11 coordinates: [ 0.127330051744605, 0.127330051744605, 0.127330051744605 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.372669948255395, 0.627330051744605, 0.627330051744605 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.872669948255395, 0.127330051744605, 0.872669948255395 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.627330051744605, 0.372669948255395, 0.627330051744605 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.127330051744605, 0.872669948255395, 0.872669948255395 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.372669948255395, 0.372669948255395, 0.372669948255395 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.627330051744605, 0.627330051744605, 0.372669948255395 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.872669948255395, 0.872669948255395, 0.127330051744605 ] mass: 63.546000 - symbol: Br # 19 coordinates: [ 0.225913566977368, 0.736207839500492, 0.500482150500165 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.000482150500165, 0.274086433022632, 0.236207839500492 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.499517849499835, 0.225913566977368, 0.263792160499508 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.236207839500492, 0.000482150500165, 0.274086433022632 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.236207839500492, 0.999517849499835, 0.725913566977368 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.763792160499508, 0.000482150500165, 0.725913566977368 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.999517849499835, 0.274086433022632, 0.763792160499508 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.500482150500165, 0.225913566977368, 0.736207839500492 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.000482150500165, 0.725913566977368, 0.763792160499508 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.263792160499508, 0.499517849499835, 0.225913566977368 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.499517849499835, 0.774086433022632, 0.736207839500492 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.500482150500165, 0.774086433022632, 0.263792160499508 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.763792160499508, 0.999517849499835, 0.274086433022632 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.774086433022632, 0.736207839500492, 0.499517849499835 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.999517849499835, 0.725913566977368, 0.236207839500492 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.725913566977368, 0.763792160499508, 0.000482150500165 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.263792160499508, 0.500482150500165, 0.774086433022632 ] mass: 79.904000 - symbol: Br # 37 coordinates: [ 0.274086433022632, 0.763792160499508, 0.999517849499835 ] mass: 79.904000 - symbol: Br # 38 coordinates: [ 0.225913566977368, 0.263792160499508, 0.499517849499835 ] mass: 79.904000 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 40 coordinates: [ 0.736207839500492, 0.499517849499835, 0.774086433022632 ] mass: 79.904000 - symbol: Br # 41 coordinates: [ 0.736207839500492, 0.500482150500165, 0.225913566977368 ] mass: 79.904000 - symbol: Br # 42 coordinates: [ 0.774086433022632, 0.263792160499508, 0.500482150500165 ] mass: 79.904000 - symbol: Br # 43 coordinates: [ 0.725913566977368, 0.236207839500492, 0.999517849499835 ] mass: 79.904000 - symbol: Br # 44 coordinates: [ 0.274086433022632, 0.236207839500492, 0.000482150500165 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.092053150900190, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.092053150900190, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092053150900190 ] # c*unit_cell: lattice: - [ 10.863289199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.863289199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.863289199999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Tm # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 8 - symbol: Tm # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.127330051744605, 0.127330051744605, 0.127330051744605 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.372669948255395, 0.627330051744605, 0.627330051744605 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.872669948255395, 0.127330051744605, 0.872669948255395 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.627330051744605, 0.372669948255395, 0.627330051744605 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.127330051744605, 0.872669948255395, 0.872669948255395 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.372669948255395, 0.372669948255395, 0.372669948255395 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.627330051744605, 0.627330051744605, 0.372669948255395 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.872669948255395, 0.872669948255395, 0.127330051744605 ] mass: 63.546000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.225913566977368, 0.736207839500492, 0.500482150500165 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.000482150500165, 0.274086433022632, 0.236207839500492 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.499517849499835, 0.225913566977368, 0.263792160499508 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.236207839500492, 0.000482150500165, 0.274086433022632 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.236207839500492, 0.999517849499835, 0.725913566977368 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.763792160499508, 0.000482150500165, 0.725913566977368 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.999517849499835, 0.274086433022632, 0.763792160499508 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.500482150500165, 0.225913566977368, 0.736207839500492 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.000482150500165, 0.725913566977368, 0.763792160499508 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.263792160499508, 0.499517849499835, 0.225913566977368 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.499517849499835, 0.774086433022632, 0.736207839500492 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.500482150500165, 0.774086433022632, 0.263792160499508 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.763792160499508, 0.999517849499835, 0.274086433022632 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.774086433022632, 0.736207839500492, 0.499517849499835 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.999517849499835, 0.725913566977368, 0.236207839500492 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.725913566977368, 0.763792160499508, 0.000482150500165 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.263792160499508, 0.500482150500165, 0.774086433022632 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.274086433022632, 0.763792160499508, 0.999517849499835 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.225913566977368, 0.263792160499508, 0.499517849499835 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.736207839500492, 0.499517849499835, 0.774086433022632 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.736207839500492, 0.500482150500165, 0.225913566977368 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.774086433022632, 0.263792160499508, 0.500482150500165 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.725913566977368, 0.236207839500492, 0.999517849499835 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.274086433022632, 0.236207839500492, 0.000482150500165 ] mass: 79.904000 reduced_to: 44supercell: lattice: - [ 10.863289199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.863289199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.863289199999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Tm # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 8 - symbol: Tm # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.127330051744605, 0.127330051744605, 0.127330051744605 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.372669948255395, 0.627330051744605, 0.627330051744605 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.872669948255395, 0.127330051744605, 0.872669948255395 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.627330051744605, 0.372669948255395, 0.627330051744605 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.127330051744605, 0.872669948255395, 0.872669948255395 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.372669948255395, 0.372669948255395, 0.372669948255395 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.627330051744605, 0.627330051744605, 0.372669948255395 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.872669948255395, 0.872669948255395, 0.127330051744605 ] mass: 63.546000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.225913566977368, 0.736207839500492, 0.500482150500165 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.000482150500165, 0.274086433022632, 0.236207839500492 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.499517849499835, 0.225913566977368, 0.263792160499508 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.236207839500492, 0.000482150500165, 0.274086433022632 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.236207839500492, 0.999517849499835, 0.725913566977368 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.763792160499508, 0.000482150500165, 0.725913566977368 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.999517849499835, 0.274086433022632, 0.763792160499508 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.500482150500165, 0.225913566977368, 0.736207839500492 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.000482150500165, 0.725913566977368, 0.763792160499508 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.263792160499508, 0.499517849499835, 0.225913566977368 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.499517849499835, 0.774086433022632, 0.736207839500492 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.500482150500165, 0.774086433022632, 0.263792160499508 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.763792160499508, 0.999517849499835, 0.274086433022632 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.774086433022632, 0.736207839500492, 0.499517849499835 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.999517849499835, 0.725913566977368, 0.236207839500492 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.725913566977368, 0.763792160499508, 0.000482150500165 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.263792160499508, 0.500482150500165, 0.774086433022632 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.274086433022632, 0.763792160499508, 0.999517849499835 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.225913566977368, 0.263792160499508, 0.499517849499835 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.736207839500492, 0.499517849499835, 0.774086433022632 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.736207839500492, 0.500482150500165, 0.225913566977368 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.774086433022632, 0.263792160499508, 0.500482150500165 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.725913566977368, 0.236207839500492, 0.999517849499835 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.274086433022632, 0.236207839500492, 0.000482150500165 ] mass: 79.904000 reduced_to: 44nac: born_effective_charge: - # 1 (Rb) - [ 1.279967941363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.431696001363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.385269201363637 ] - # 2 (Rb) - [ 1.385269201363637, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.279967941363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.431696001363636 ] - # 3 (Rb) - [ 1.431696001363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.385269201363637, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.279967941363636 ] - # 4 (Rb) - [ 1.279967941363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.431696001363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.385269201363637 ] - # 5 (Rb) - [ 1.385269201363637, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.279967941363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.431696001363636 ] - # 6 (Rb) - [ 1.431696001363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.385269201363637, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.279967941363636 ] - # 7 (Tm) - [ 3.758237041363635, -0.281622120000000, 0.397940760000000 ] - [ -0.397940760000000, 3.758237041363635, -0.281622120000000 ] - [ 0.281622120000000, -0.397940760000000, 3.758237041363635 ] - # 8 (Tm) - [ 3.758237041363635, -0.281622120000000, -0.397940760000000 ] - [ -0.397940760000000, 3.758237041363635, 0.281622120000000 ] - [ -0.281622120000000, 0.397940760000000, 3.758237041363635 ] - # 9 (Tm) - [ 3.758237041363635, 0.281622120000000, -0.397940760000000 ] - [ 0.397940760000000, 3.758237041363635, -0.281622120000000 ] - [ -0.281622120000000, -0.397940760000000, 3.758237041363635 ] - # 10 (Tm) - [ 3.758237041363635, 0.281622120000000, 0.397940760000000 ] - [ 0.397940760000000, 3.758237041363635, 0.281622120000000 ] - [ 0.281622120000000, 0.397940760000000, 3.758237041363635 ] - # 11 (Cu) - [ 1.026776551363637, -0.072489730000000, -0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ -0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 12 (Cu) - [ 1.026776551363637, 0.072489730000000, 0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ 0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 13 (Cu) - [ 1.026776551363637, 0.072489730000000, -0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ -0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 14 (Cu) - [ 1.026776551363637, 0.072489730000000, -0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ -0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 15 (Cu) - [ 1.026776551363637, 0.072489730000000, 0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ 0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 16 (Cu) - [ 1.026776551363637, -0.072489730000000, -0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ -0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 17 (Cu) - [ 1.026776551363637, -0.072489730000000, 0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ 0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 18 (Cu) - [ 1.026776551363637, -0.072489730000000, 0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ 0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 19 (Br) - [ -0.909606618636364, 0.125146840000000, -0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ -0.052341990000000, 0.238464670000000, -1.920334818636364 ] - # 20 (Br) - [ -1.920334818636364, 0.052341990000000, 0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ 0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 21 (Br) - [ -1.920334818636364, 0.052341990000000, 0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ 0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 22 (Br) - [ -0.878306108636364, 0.395843010000000, -0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ -0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 23 (Br) - [ -0.878306108636364, -0.395843010000000, 0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ 0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 24 (Br) - [ -0.878306108636364, -0.395843010000000, -0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ -0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 25 (Br) - [ -0.887523248636363, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.887523248636363, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.887523248636363 ] - # 26 (Br) - [ -1.920334818636364, -0.052341990000000, 0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ 0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 27 (Br) - [ -1.920334818636364, -0.052341990000000, 0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ 0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 28 (Br) - [ -1.920334818636364, -0.052341990000000, -0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ -0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 29 (Br) - [ -0.878306108636364, 0.395843010000000, -0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ -0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 30 (Br) - [ -1.920334818636364, -0.052341990000000, -0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ -0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 31 (Br) - [ -1.920334818636364, 0.052341990000000, -0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ -0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 32 (Br) - [ -0.878306108636364, 0.395843010000000, 0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ 0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 33 (Br) - [ -0.909606618636364, -0.125146840000000, -0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ -0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 34 (Br) - [ -1.920334818636364, 0.052341990000000, -0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ -0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 35 (Br) - [ -0.909606618636364, -0.125146840000000, -0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ -0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 36 (Br) - [ -0.878306108636364, -0.395843010000000, 0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ 0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 37 (Br) - [ -0.909606618636364, 0.125146840000000, -0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ -0.052341990000000, 0.238464670000000, -1.920334818636364 ] - # 38 (Br) - [ -0.909606618636364, -0.125146840000000, 0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ 0.052341990000000, 0.238464670000000, -1.920334818636364 ] - # 39 (Br) - [ -0.887523248636363, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.887523248636363, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.887523248636363 ] - # 40 (Br) - [ -0.878306108636364, -0.395843010000000, -0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ -0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 41 (Br) - [ -0.878306108636364, 0.395843010000000, 0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ 0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 42 (Br) - [ -0.909606618636364, 0.125146840000000, 0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ 0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 43 (Br) - [ -0.909606618636364, 0.125146840000000, 0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ 0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 44 (Br) - [ -0.909606618636364, -0.125146840000000, 0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ 0.052341990000000, 0.238464670000000, -1.920334818636364 ] dielectric_constant: - [ 4.118665899999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.118665899999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.118665899999997 ] 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 ] displacement_ids: [ 19, 20, 21 ] - atom: 2 pair_distance: 7.68150546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 22, 23, 24 ] - atom: 3 pair_distance: 5.43164460 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 25, 26, 27 ] - atom: 4 pair_distance: 9.40788442 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 28, 29, 30 ] - atom: 5 pair_distance: 5.43164460 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 31, 32, 33 ] - atom: 6 pair_distance: 7.68150546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 34, 35, 36 ] - atom: 7 pair_distance: 4.70394221 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 8 pair_distance: 4.70394221 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 11 pair_distance: 4.49625719 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 12 pair_distance: 5.89005419 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 13 pair_distance: 4.49625719 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 14 pair_distance: 5.89005419 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 19 pair_distance: 6.48483924 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 20 pair_distance: 3.55067261 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 21 pair_distance: 6.82079413 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 22 pair_distance: 6.70041829 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 24 pair_distance: 6.70041829 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 25 pair_distance: 5.43164460 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 103, 104, 105 ] - atom: 26 pair_distance: 3.55067261 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: [ 106, 107, 108, 109, 110, 111 ] - atom: 27 pair_distance: 6.82079413 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: [ 112, 113, 114, 115, 116, 117 ] - atom: 29 pair_distance: 3.77291709 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: [ 118, 119, 120, 121, 122, 123 ] - atom: 33 pair_distance: 6.48483924 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: [ 124, 125, 126, 127, 128, 129 ] - atom: 35 pair_distance: 4.13247730 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: [ 130, 131, 132, 133, 134, 135 ] - atom: 37 pair_distance: 4.13247730 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: [ 136, 137, 138, 139, 140, 141 ] - atom: 39 pair_distance: 7.68150546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 142, 143, 144 ] - atom: 40 pair_distance: 3.77291709 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: [ 145, 146, 147, 148, 149, 150 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 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 ] displacement_ids: [ 151, 152, 153 ] - atom: 2 pair_distance: 7.68150546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 154, 155, 156 ] - atom: 3 pair_distance: 5.43164460 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 157, 158, 159 ] - atom: 4 pair_distance: 9.40788442 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 160, 161, 162 ] - atom: 5 pair_distance: 5.43164460 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 163, 164, 165 ] - atom: 6 pair_distance: 7.68150546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 166, 167, 168 ] - atom: 7 pair_distance: 4.70394221 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 8 pair_distance: 4.70394221 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 11 pair_distance: 4.49625719 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 12 pair_distance: 5.89005419 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 13 pair_distance: 4.49625719 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 14 pair_distance: 5.89005419 displacements: - 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[ 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: [ 3709, 3710, 3711, 3712, 3713, 3714 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 3696 duplicated_supercell_ids: # 0 means perfect supercell - [ 811, 37 ] - [ 1075, 38 ] - [ 812, 169 ] - [ 1076, 170 ] - [ 813, 301 ] - [ 1077, 302 ] - [ 814, 433 ] - [ 1078, 434 ] - [ 815, 565 ] - [ 1079, 566 ] - [ 816, 697 ] - [ 1080, 698 ] - [ 1339, 49 ] - [ 1603, 50 ] - [ 1340, 181 ] - [ 1604, 182 ] - [ 1341, 313 ] - [ 1605, 314 ] - [ 1342, 445 ] - [ 1606, 446 ] - [ 1343, 577 ] - [ 1607, 578 ] - [ 1344, 709 ] - [ 1608, 710 ] - [ 1867, 73 ] - [ 2131, 74 ] - [ 2395, 75 ] - [ 2659, 76 ] - [ 2923, 77 ] - [ 3187, 78 ] - [ 1868, 205 ] - [ 2132, 206 ] - [ 2396, 207 ] - [ 2660, 208 ] - [ 2924, 209 ] - [ 3188, 210 ] - [ 1869, 337 ] - [ 2133, 338 ] - [ 2397, 339 ] - [ 2661, 340 ] - [ 2925, 341 ] - [ 3189, 342 ] - [ 1870, 469 ] - [ 2134, 470 ] - [ 2398, 471 ] - [ 2662, 472 ] - [ 2926, 473 ] - [ 3190, 474 ] - [ 1871, 601 ] - [ 2135, 602 ] - [ 2399, 603 ] - [ 2663, 604 ] - [ 2927, 605 ] - [ 3191, 606 ] - [ 1872, 733 ] - [ 2136, 734 ] - [ 2400, 735 ] - [ 2664, 736 ] - [ 2928, 737 ] - [ 3192, 738 ] - [ 1375, 871 ] - [ 1639, 872 ] - [ 1376, 1135 ] - [ 1640, 1136 ] - [ 1903, 919 ] - [ 2167, 920 ] - [ 2431, 921 ] - [ 2695, 922 ] - [ 2959, 923 ] - [ 3223, 924 ] - [ 1904, 1183 ] - [ 2168, 1184 ] - [ 2432, 1185 ] - [ 2696, 1186 ] - [ 2960, 1187 ] - [ 3224, 1188 ] - [ 3469, 955 ] - [ 3601, 956 ] - [ 3470, 1219 ] - [ 3602, 1220 ] - [ 1927, 1447 ] - [ 2191, 1448 ] - [ 2455, 1449 ] - [ 2719, 1450 ] - [ 2983, 1451 ] - [ 3247, 1452 ] - [ 1928, 1711 ] - [ 2192, 1712 ] - [ 2456, 1713 ] - [ 2720, 1714 ] - [ 2984, 1715 ] - [ 3248, 1716 ] - [ 3481, 1483 ] - [ 3613, 1484 ] - [ 3482, 1747 ] - [ 3614, 1748 ] - [ 3505, 2011 ] - [ 3637, 2012 ] - [ 3506, 2275 ] - [ 3638, 2276 ] - [ 3507, 2539 ] - [ 3639, 2540 ] - [ 3508, 2803 ] - [ 3640, 2804 ] - [ 3509, 3067 ] - [ 3641, 3068 ] - [ 3510, 3331 ] - [ 3642, 3332 ] - [ 681, 0 ] - [ 417, 0 ] - [ 1112, 0 ] - [ 848, 0 ] - [ 1111, 0 ] - [ 847, 0 ] - [ 1664, 0 ] - [ 1400, 0 ] - [ 1663, 0 ] - [ 1399, 0 ] - [ 2240, 0 ] - [ 1976, 0 ] - [ 2768, 0 ] - [ 2504, 0 ] - [ 3296, 0 ] - [ 3032, 0 ] - [ 2239, 0 ] - [ 1975, 0 ] - [ 2767, 0 ] - [ 2503, 0 ] - [ 3295, 0 ] - [ 3031, 0 ] - [ 2242, 0 ] - [ 1978, 0 ] - [ 2770, 0 ] - [ 2506, 0 ] - [ 3298, 0 ] - [ 3034, 0 ] - [ 2241, 0 ] - [ 1977, 0 ] - [ 2769, 0 ] - [ 2505, 0 ] - [ 3297, 0 ] - [ 3033, 0 ] - [ 2244, 0 ] - [ 1980, 0 ] - [ 2772, 0 ] - [ 2508, 0 ] - [ 3300, 0 ] - [ 3036, 0 ] - [ 2243, 0 ] - [ 1979, 0 ] - [ 2771, 0 ] - [ 2507, 0 ] - [ 3299, 0 ] - [ 3035, 0 ]