# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d5b1b789-405c-4ff5-8b8e-55df18ca830f/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 Al5CuSe8 / F-43m (216) / materials id 37405](https://mdr.nims.go.jp/datasets/2a5892e9-86e4-4216-9530-13363237328b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.250587285000000, 5.250587285000000 ] # a - [ 5.250587285000000, 0.000000000000000, 5.250587285000000 ] # b - [ 5.250587285000000, 5.250587285000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.631932649793519, 0.631932649793519, 0.631932649793519 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.104202050619443, 0.631932649793519, 0.631932649793519 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.631932649793519, 0.104202050619443, 0.631932649793519 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.631932649793519, 0.631932649793519, 0.104202050619443 ] mass: 26.981539 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.384013383773308, 0.384013383773308, 0.847959848680076 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.384013383773308, 0.847959848680076, 0.384013383773308 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.847959848680076, 0.384013383773308, 0.384013383773308 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.384013383773308, 0.384013383773308, 0.384013383773308 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.869557349520476, 0.869557349520476, 0.869557349520476 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.391327951438572, 0.869557349520476, 0.869557349520476 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.869557349520476, 0.391327951438572, 0.869557349520476 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.869557349520476, 0.869557349520476, 0.391327951438572 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.095227442733580, 0.095227442733580, 0.095227442733580 ] # a* - [ 0.095227442733580, -0.095227442733580, 0.095227442733580 ] # b* - [ 0.095227442733580, 0.095227442733580, -0.095227442733580 ] # c*unit_cell: lattice: - [ 10.501174570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.501174570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.501174570000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.131932649793519, 0.131932649793519, 0.631932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.631932649793519, 0.868067350206481, 0.868067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.368067350206481, 0.131932649793519, 0.868067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.868067350206481, 0.868067350206481, 0.631932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.131932649793519, 0.631932649793519, 0.131932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.631932649793519, 0.368067350206481, 0.368067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.368067350206481, 0.631932649793519, 0.368067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.868067350206481, 0.368067350206481, 0.131932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.631932649793519, 0.131932649793519, 0.131932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.131932649793519, 0.868067350206481, 0.368067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.868067350206481, 0.131932649793519, 0.368067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.368067350206481, 0.868067350206481, 0.131932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.631932649793519, 0.631932649793519, 0.631932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.131932649793519, 0.368067350206481, 0.868067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.868067350206481, 0.631932649793519, 0.868067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.368067350206481, 0.368067350206481, 0.631932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.615986616226692, 0.115986616226692, 0.884013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.115986616226692, 0.884013383773308, 0.615986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.884013383773308, 0.115986616226692, 0.615986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.384013383773308, 0.884013383773308, 0.884013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.369557349520476, 0.369557349520476, 0.869557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.369557349520476, 0.130442650479524, 0.630442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.130442650479524, 0.369557349520476, 0.630442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.130442650479524, 0.130442650479524, 0.869557349520476 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.615986616226692, 0.615986616226692, 0.384013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.115986616226692, 0.384013383773308, 0.115986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.884013383773308, 0.615986616226692, 0.115986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.384013383773308, 0.384013383773308, 0.384013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.369557349520476, 0.869557349520476, 0.369557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.369557349520476, 0.630442650479524, 0.130442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.130442650479524, 0.869557349520476, 0.130442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.130442650479524, 0.630442650479524, 0.369557349520476 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.115986616226692, 0.115986616226692, 0.384013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.615986616226692, 0.884013383773308, 0.115986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.384013383773308, 0.115986616226692, 0.115986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.884013383773308, 0.884013383773308, 0.384013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.869557349520476, 0.369557349520476, 0.369557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.869557349520476, 0.130442650479524, 0.130442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.630442650479524, 0.369557349520476, 0.130442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.630442650479524, 0.130442650479524, 0.369557349520476 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.115986616226692, 0.615986616226692, 0.884013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.615986616226692, 0.384013383773308, 0.615986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.384013383773308, 0.615986616226692, 0.615986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.884013383773308, 0.384013383773308, 0.884013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.869557349520476, 0.869557349520476, 0.869557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.869557349520476, 0.630442650479524, 0.630442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.630442650479524, 0.869557349520476, 0.630442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.630442650479524, 0.630442650479524, 0.869557349520476 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 10.501174570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.501174570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.501174570000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.131932649793519, 0.131932649793519, 0.631932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.631932649793519, 0.868067350206481, 0.868067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.368067350206481, 0.131932649793519, 0.868067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.868067350206481, 0.868067350206481, 0.631932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.131932649793519, 0.631932649793519, 0.131932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 8 coordinates: [ 0.631932649793519, 0.368067350206481, 0.368067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 9 coordinates: [ 0.368067350206481, 0.631932649793519, 0.368067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 10 coordinates: [ 0.868067350206481, 0.368067350206481, 0.131932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.631932649793519, 0.131932649793519, 0.131932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 13 coordinates: [ 0.131932649793519, 0.868067350206481, 0.368067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 14 coordinates: [ 0.868067350206481, 0.131932649793519, 0.368067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 15 coordinates: [ 0.368067350206481, 0.868067350206481, 0.131932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.631932649793519, 0.631932649793519, 0.631932649793519 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 18 coordinates: [ 0.131932649793519, 0.368067350206481, 0.868067350206481 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 19 coordinates: [ 0.868067350206481, 0.631932649793519, 0.868067350206481 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 20 coordinates: [ 0.368067350206481, 0.368067350206481, 0.631932649793519 ] mass: 26.981539 reduced_to: 5 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.615986616226692, 0.115986616226692, 0.884013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.115986616226692, 0.884013383773308, 0.615986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.884013383773308, 0.115986616226692, 0.615986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.384013383773308, 0.884013383773308, 0.884013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.369557349520476, 0.369557349520476, 0.869557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.369557349520476, 0.130442650479524, 0.630442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.130442650479524, 0.369557349520476, 0.630442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.130442650479524, 0.130442650479524, 0.869557349520476 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.615986616226692, 0.615986616226692, 0.384013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 34 coordinates: [ 0.115986616226692, 0.384013383773308, 0.115986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 35 coordinates: [ 0.884013383773308, 0.615986616226692, 0.115986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 36 coordinates: [ 0.384013383773308, 0.384013383773308, 0.384013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 37 coordinates: [ 0.369557349520476, 0.869557349520476, 0.369557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 38 coordinates: [ 0.369557349520476, 0.630442650479524, 0.130442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 39 coordinates: [ 0.130442650479524, 0.869557349520476, 0.130442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 40 coordinates: [ 0.130442650479524, 0.630442650479524, 0.369557349520476 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 41 coordinates: [ 0.115986616226692, 0.115986616226692, 0.384013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.615986616226692, 0.884013383773308, 0.115986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 43 coordinates: [ 0.384013383773308, 0.115986616226692, 0.115986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.884013383773308, 0.884013383773308, 0.384013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 45 coordinates: [ 0.869557349520476, 0.369557349520476, 0.369557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.869557349520476, 0.130442650479524, 0.130442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 47 coordinates: [ 0.630442650479524, 0.369557349520476, 0.130442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.630442650479524, 0.130442650479524, 0.369557349520476 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 49 coordinates: [ 0.115986616226692, 0.615986616226692, 0.884013383773308 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.615986616226692, 0.384013383773308, 0.615986616226692 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 51 coordinates: [ 0.384013383773308, 0.615986616226692, 0.615986616226692 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 52 coordinates: [ 0.884013383773308, 0.384013383773308, 0.884013383773308 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 53 coordinates: [ 0.869557349520476, 0.869557349520476, 0.869557349520476 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.869557349520476, 0.630442650479524, 0.630442650479524 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 55 coordinates: [ 0.630442650479524, 0.869557349520476, 0.630442650479524 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 56 coordinates: [ 0.630442650479524, 0.630442650479524, 0.869557349520476 ] mass: 78.960000 reduced_to: 32nac: born_effective_charge: - # 1 (Al) - [ 3.078199869999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.078199869999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.078199869999998 ] - # 2 (Al) - [ 3.089195340000005, 0.343002460000000, 0.343002460000000 ] - [ 0.343002460000000, 3.089195340000005, 0.343002460000000 ] - [ 0.343002460000000, 0.343002460000000, 3.089195340000005 ] - # 3 (Al) - [ 3.089195340000005, -0.343002460000000, -0.343002460000000 ] - [ -0.343002460000000, 3.089195340000005, 0.343002460000000 ] - [ -0.343002460000000, 0.343002460000000, 3.089195340000005 ] - # 4 (Al) - [ 3.089195340000005, -0.343002460000000, 0.343002460000000 ] - [ -0.343002460000000, 3.089195340000005, -0.343002460000000 ] - [ 0.343002460000000, -0.343002460000000, 3.089195340000005 ] - # 5 (Al) - [ 3.089195340000005, 0.343002460000000, -0.343002460000000 ] - [ 0.343002460000000, 3.089195340000005, -0.343002460000000 ] - [ -0.343002460000000, -0.343002460000000, 3.089195340000005 ] - # 6 (Cu) - [ 0.610509570000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.610509570000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.610509570000001 ] - # 7 (Se) - [ -2.182466750000001, -0.469614870000001, 0.469614870000001 ] - [ -0.469614870000001, -2.182466750000001, 0.469614870000001 ] - [ 0.469614870000001, 0.469614870000001, -2.182466750000001 ] - # 8 (Se) - [ -2.182466750000001, 0.469614870000001, -0.469614870000001 ] - [ 0.469614870000001, -2.182466750000001, 0.469614870000001 ] - [ -0.469614870000001, 0.469614870000001, -2.182466750000001 ] - # 9 (Se) - [ -2.182466750000001, 0.469614870000001, 0.469614870000001 ] - [ 0.469614870000001, -2.182466750000001, -0.469614870000001 ] - [ 0.469614870000001, -0.469614870000001, -2.182466750000001 ] - # 10 (Se) - [ -2.182466750000001, -0.469614870000001, -0.469614870000001 ] - [ -0.469614870000001, -2.182466750000001, -0.469614870000001 ] - [ -0.469614870000001, -0.469614870000001, -2.182466750000001 ] - # 11 (Se) - [ -1.828905950000002, -0.010426190000000, -0.010426190000000 ] - [ -0.010426190000000, -1.828905950000002, -0.010426190000000 ] - [ -0.010426190000000, -0.010426190000000, -1.828905950000002 ] - # 12 (Se) - [ -1.828905950000002, 0.010426190000000, 0.010426190000000 ] - [ 0.010426190000000, -1.828905950000002, -0.010426190000000 ] - [ 0.010426190000000, -0.010426190000000, -1.828905950000002 ] - # 13 (Se) - [ -1.828905950000002, 0.010426190000000, -0.010426190000000 ] - [ 0.010426190000000, -1.828905950000002, 0.010426190000000 ] - [ -0.010426190000000, 0.010426190000000, -1.828905950000002 ] - # 14 (Se) - [ -1.828905950000002, -0.010426190000000, 0.010426190000000 ] - [ -0.010426190000000, -1.828905950000002, 0.010426190000000 ] - [ 0.010426190000000, 0.010426190000000, -1.828905950000002 ] dielectric_constant: - [ 9.054879980000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.054879980000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.054879980000003 ] 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: - 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atom: 4 pair_distance: 4.37726882 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: [ 23, 24, 25, 26, 27, 28 ] - atom: 5 pair_distance: 4.37726882 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 6 pair_distance: 7.42545175 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 33, 34 ] - atom: 8 pair_distance: 6.94680793 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 10 pair_distance: 6.94680793 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 11 pair_distance: 7.42545175 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 43, 44, 45 ] - atom: 21 pair_distance: 4.54714197 displacements: - 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atom: 3 pair_distance: 4.37726882 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 118, 119, 120, 121 ] - atom: 4 pair_distance: 4.37726882 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: [ 122, 123, 124, 125, 126, 127 ] - atom: 5 pair_distance: 4.37726882 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 11 pair_distance: 7.42545175 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: 21 pair_distance: 4.54714197 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 23 pair_distance: 4.54714197 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 25 pair_distance: 5.61446645 displacements: - 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atom: 13 pair_distance: 3.91863810 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 263, 264, 265, 266 ] - atom: 16 pair_distance: 4.37726882 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 267, 268, 269, 270 ] - atom: 18 pair_distance: 3.50681365 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 271, 272, 273, 274 ] - 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