# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6c7780c8-bbfc-4a4a-90ad-975d84263438/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 CsAuI3 / I4/mmm (139) / materials id 28453](https://mdr.nims.go.jp/datasets/e2118209-ac94-4ef1-bbbc-60f3d16560a3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.109768415000000, 4.109768415000000, 5.970397875000000 ] # a - [ 4.109768415000000, -4.109768415000000, 5.970397875000000 ] # b - [ 4.109768415000000, 4.109768415000000, -5.970397875000000 ] # c points: - symbol: I # 1 coordinates: [ 0.228849742055770, 0.228849742055770, 0.457699484111540 ] mass: 126.904470 - symbol: I # 2 coordinates: [ 0.717299515069757, 0.717299515069757, 0.000000000000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.771150257944230, 0.771150257944230, 0.542300515888460 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.282700484930243, 0.282700484930243, 0.000000000000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.228849742055770, 0.771150257944230, 0.000000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.771150257944230, 0.228849742055770, 0.000000000000000 ] mass: 126.904470 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Au # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.121661356434363, 0.083746512455001 ] # a* - [ 0.121661356434363, 0.000000000000000, 0.083746512455001 ] # b* - [ 0.121661356434363, 0.121661356434363, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.219536829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.219536829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.940795749999999 ] # c points: - symbol: I # 1 coordinates: [ 0.228849742055770, 0.228849742055770, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217299515069757 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.771150257944230, 0.771150257944230, 0.000000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.282700484930243 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.771150257944230, 0.228849742055770, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.228849742055770, 0.771150257944230, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.728849742055770, 0.728849742055770, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717299515069757 ] mass: 126.904470 reduced_to: 2 - symbol: I # 9 coordinates: [ 0.271150257944230, 0.271150257944230, 0.500000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782700484930243 ] mass: 126.904470 reduced_to: 4 - symbol: I # 11 coordinates: [ 0.271150257944230, 0.728849742055770, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 12 coordinates: [ 0.728849742055770, 0.271150257944230, 0.500000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 18supercell: lattice: - [ 16.439073659999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.439073659999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.940795749999999 ] # c points: - symbol: I # 1 coordinates: [ 0.114424871027885, 0.114424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.614424871027885, 0.114424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 3 coordinates: [ 0.114424871027885, 0.614424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 4 coordinates: [ 0.614424871027885, 0.614424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.217299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.217299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.217299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.217299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 9 coordinates: [ 0.385575128972115, 0.385575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.885575128972115, 0.385575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 11 coordinates: [ 0.385575128972115, 0.885575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.885575128972115, 0.885575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.282700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.282700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.282700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.385575128972115, 0.114424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.885575128972115, 0.114424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.385575128972115, 0.614424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 20 coordinates: [ 0.885575128972115, 0.614424871027885, 0.000000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 21 coordinates: [ 0.114424871027885, 0.385575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.614424871027885, 0.385575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.114424871027885, 0.885575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.614424871027885, 0.885575128972115, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 25 coordinates: [ 0.364424871027885, 0.364424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 26 coordinates: [ 0.864424871027885, 0.364424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 27 coordinates: [ 0.364424871027885, 0.864424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 28 coordinates: [ 0.864424871027885, 0.864424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 1 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.717299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.717299515069757 ] mass: 126.904470 reduced_to: 5 - symbol: I # 33 coordinates: [ 0.135575128972115, 0.135575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 34 coordinates: [ 0.635575128972115, 0.135575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 35 coordinates: [ 0.135575128972115, 0.635575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 36 coordinates: [ 0.635575128972115, 0.635575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.782700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.782700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.782700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.782700484930243 ] mass: 126.904470 reduced_to: 13 - symbol: I # 41 coordinates: [ 0.135575128972115, 0.364424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 42 coordinates: [ 0.635575128972115, 0.364424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 43 coordinates: [ 0.135575128972115, 0.864424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 44 coordinates: [ 0.635575128972115, 0.864424871027885, 0.500000000000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 45 coordinates: [ 0.364424871027885, 0.135575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 46 coordinates: [ 0.864424871027885, 0.135575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 47 coordinates: [ 0.364424871027885, 0.635575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 48 coordinates: [ 0.864424871027885, 0.635575128972115, 0.500000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: Cs # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69nac: born_effective_charge: - # 1 (I) - [ -0.008203540000000, -0.127767890000000, 0.000000000000000 ] - [ -0.127767890000000, -0.008203540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533452610000000 ] - # 2 (I) - [ -1.303187000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.303187000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.235161760000000 ] - # 3 (I) - [ -0.008203540000000, -0.127767890000000, 0.000000000000000 ] - [ -0.127767890000000, -0.008203540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533452610000000 ] - # 4 (I) - [ -1.303187000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.303187000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.235161760000000 ] - # 5 (I) - [ -0.008203540000000, 0.127767890000000, 0.000000000000000 ] - [ 0.127767890000000, -0.008203540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533452610000000 ] - # 6 (I) - [ -0.008203540000000, 0.127767890000000, 0.000000000000000 ] - [ 0.127767890000000, -0.008203540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.533452610000000 ] - # 7 (Cs) - [ 1.366928440000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.366928440000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.425718620000000 ] - # 8 (Cs) - [ 1.366928440000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.366928440000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.425718620000000 ] - # 9 (Au) - [ -1.609122800000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.609122800000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.566277659999999 ] - # 10 (Au) - [ 1.514454080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.514454080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.186419060000000 ] dielectric_constant: - [ 12.623167279999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.623167279999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.277352450000000 ] 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: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 2 pair_distance: 8.21953683 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 3 pair_distance: 8.21953683 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 4 pair_distance: 11.62418046 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 5 pair_distance: 4.08253474 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: 6 pair_distance: 6.89852351 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: 7 pair_distance: 6.89852351 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: 8 pair_distance: 8.86070897 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: 9 pair_distance: 6.30379906 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 10 pair_distance: 5.83285268 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 11 pair_distance: 5.83285268 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 12 pair_distance: 5.32038140 displacements: - [ 0.0080908463603217, 0.0000000000000000, 0.0058769214027132 ] - [ -0.0080908463603217, 0.0000000000000000, -0.0058769214027132 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - 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