# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d526e51f-deb6-4a41-a53c-92f0f52daf92/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 Cs3Li2F5 / I4/mmm (139) / materials id 558728](https://mdr.nims.go.jp/datasets/19080910-689f-4241-b3dc-6bbb03668ee1) ## 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: - [ -2.037643034999999, 2.037643034999999, 11.020494920000001 ] # a - [ 2.037643034999999, -2.037643034999999, 11.020494920000001 ] # b - [ 2.037643034999999, 2.037643034999999, -11.020494920000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.136888477128388, 0.136888477128388, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.863111522871612, 0.863111522871612, 0.000000000000000 ] mass: 132.905452 - symbol: Li # 4 coordinates: [ 0.276597311002614, 0.276597311002614, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.723402688997386, 0.723402688997386, 0.000000000000000 ] mass: 6.941000 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.361604567532722, 0.361604567532722, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.638395432467278, 0.638395432467278, 0.000000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.245381546920460, 0.045370013200823 ] # a* - [ 0.245381546920460, 0.000000000000000, 0.045370013200823 ] # b* - [ 0.245381546920460, 0.245381546920460, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.075286069999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.075286069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.040989840000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136888477128388 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.363111522871612 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.636888477128388 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863111522871612 ] mass: 132.905452 reduced_to: 3 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276597311002614 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.223402688997386 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.776597311002614 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723402688997386 ] mass: 6.941000 reduced_to: 8 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361604567532722 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.138395432467278 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.861604567532722 ] mass: 18.998403 reduced_to: 12 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638395432467278 ] mass: 18.998403 reduced_to: 15supercell: lattice: - [ 8.150572139999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.150572139999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.040989840000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.136888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.136888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.136888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.363111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.363111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.363111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.363111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.636888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.636888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.636888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.636888477128388 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.863111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.863111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.863111522871612 ] mass: 132.905452 reduced_to: 9 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.276597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.276597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.276597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.276597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.223402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.223402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.223402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.223402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.776597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.776597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.776597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.776597311002614 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.723402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.723402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.723402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.723402688997386 ] mass: 6.941000 reduced_to: 29 - symbol: F # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.361604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.361604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.361604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.138395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.138395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.138395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.138395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.861604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.861604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.861604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.861604567532722 ] mass: 18.998403 reduced_to: 45 - symbol: F # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.638395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.638395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.638395432467278 ] mass: 18.998403 reduced_to: 57 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.638395432467278 ] mass: 18.998403 reduced_to: 57nac: born_effective_charge: - # 1 (Cs) - [ 1.411436790000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.411436790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.228839110000000 ] - # 2 (Cs) - [ 1.438842220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.438842220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.202708750000000 ] - # 3 (Cs) - [ 1.438842220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.438842220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.202708750000000 ] - # 4 (Li) - [ 1.077858000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.077858000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.107867560000000 ] - # 5 (Li) - [ 1.077858000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.077858000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.107867560000000 ] - # 6 (F) - [ -1.397079890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.397079890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.247457350000000 ] - # 7 (F) - [ -1.360942940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.360942940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105741850000000 ] - # 8 (F) - [ -1.162935730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.162935730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.195525340000000 ] - # 9 (F) - [ -1.162935730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.162935730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.195525340000000 ] - # 10 (F) - [ -1.360942940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.360942940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.105741850000000 ] dielectric_constant: - [ 2.451552010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.451552010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.417835680000000 ] 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: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 25, 26 ] - atom: 2 pair_distance: 4.07528607 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 27, 28 ] - atom: 3 pair_distance: 4.07528607 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 29, 30 ] - atom: 4 pair_distance: 5.76332483 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 31, 32 ] - atom: 5 pair_distance: 4.17219581 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 6 pair_distance: 4.17219581 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 9 pair_distance: 8.00333739 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 10 pair_distance: 8.98116729 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 11 pair_distance: 8.98116729 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 12 pair_distance: 9.86252110 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 13 pair_distance: 11.39101780 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 14 pair_distance: 11.39101780 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 25 pair_distance: 6.74322094 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: [ 69, 70, 71, 72, 73, 74 ] - atom: 26 pair_distance: 6.74322094 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: [ 75, 76, 77, 78, 79, 80 ] - atom: 29 pair_distance: 4.92401640 displacements: - 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atom: 32 pair_distance: 7.58035953 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 41 pair_distance: 2.88166242 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 42 pair_distance: 2.88166242 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - 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[ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1899, 1900, 1901, 1902 ] - atom: 71 pair_distance: 11.38568434 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1903, 1904, 1905, 1906 ] - atom: 77 pair_distance: 7.97438872 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1907, 1908 ] - atom: 78 pair_distance: 8.95538006 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1909, 1910 ] - atom: 80 pair_distance: 9.83904409 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1911, 1912 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 12 paired_with: - atom: 1 pair_distance: 6.74322094 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1913, 1914, 1915, 1916 ] - atom: 5 pair_distance: 3.07932099 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1917, 1918 ] - atom: 6 pair_distance: 5.10785418 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1919, 1920 ] - atom: 8 pair_distance: 6.53438068 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1921, 1922 ] - atom: 9 pair_distance: 3.45544339 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1923, 1924, 1925, 1926 ] - atom: 13 pair_distance: 4.92401640 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1927, 1928 ] - atom: 14 pair_distance: 6.39170510 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1929, 1930 ] - atom: 16 pair_distance: 7.58035953 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1931, 1932 ] - atom: 17 pair_distance: 8.44785308 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1933, 1934, 1935, 1936 ] - atom: 21 pair_distance: 9.11363606 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1937, 1938 ] - atom: 22 pair_distance: 9.98330199 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1939, 1940 ] - atom: 24 pair_distance: 10.78305501 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1941, 1942 ] - atom: 25 pair_distance: 0.00000000 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1943, 1944 ] - atom: 26 pair_distance: 4.07528607 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1945, 1946 ] - atom: 28 pair_distance: 5.76332483 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1947, 1948 ] - atom: 29 pair_distance: 3.11105219 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1949, 1950, 1951, 1952 ] - atom: 33 pair_distance: 11.39101780 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1953, 1954, 1955, 1956 ] - atom: 37 pair_distance: 9.84803280 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1957, 1958 ] - atom: 38 pair_distance: 10.65794101 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1959, 1960 ] - atom: 40 pair_distance: 11.41050670 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1961, 1962 ] - atom: 41 pair_distance: 6.09647852 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1963, 1964 ] - atom: 42 pair_distance: 7.33314441 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 1965, 1966 ] - atom: 44 pair_distance: 8.38945549 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 1967, 1968 ] - atom: 45 pair_distance: 1.87364408 displacements: - 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atom: 65 pair_distance: 9.59003955 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1991, 1992, 1993, 1994 ] - atom: 69 pair_distance: 10.63136169 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1995, 1996, 1997, 1998 ] - atom: 71 pair_distance: 11.38568434 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1999, 2000, 2001, 2002 ] - atom: 77 pair_distance: 7.97438872 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 2003, 2004 ] - atom: 78 pair_distance: 8.95538006 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 2005, 2006 ] - atom: 80 pair_distance: 9.83904409 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] displacement_ids: [ 2007, 2008 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 13 paired_with: - atom: 1 pair_distance: 2.88166242 displacements: - [ 0.0034683692069374, 0.0000000000000000, 0.0093792545036569 ] - [ -0.0034683692069374, 0.0000000000000000, -0.0093792545036569 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 26 pair_distance: 4.59386684 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4009, 4010, 4011, 4012 ] - atom: 29 pair_distance: 2.12029620 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4013, 4014, 4015, 4016 ] - atom: 31 pair_distance: 4.59386684 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4017, 4018, 4019, 4020 ] - atom: 33 pair_distance: 10.63136169 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4021, 4022, 4023, 4024 ] - atom: 35 pair_distance: 11.38568434 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4025, 4026, 4027, 4028 ] - atom: 37 pair_distance: 10.63136169 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4029, 4030, 4031, 4032 ] - atom: 38 pair_distance: 11.38568434 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4033, 4034, 4035, 4036 ] - atom: 41 pair_distance: 5.87493117 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4037, 4038, 4039, 4040 ] - atom: 42 pair_distance: 7.15001907 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4041, 4042, 4043, 4044 ] - atom: 45 pair_distance: 3.19420958 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4045, 4046, 4047, 4048 ] - atom: 46 pair_distance: 5.17792733 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4049, 4050, 4051, 4052 ] - atom: 49 pair_distance: 0.00000000 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4053, 4054 ] - atom: 50 pair_distance: 4.07528607 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4055, 4056 ] - atom: 51 pair_distance: 4.07528607 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4057, 4058 ] - atom: 52 pair_distance: 5.76332483 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4059, 4060 ] - atom: 53 pair_distance: 2.88166242 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: [ 4061, 4062, 4063, 4064, 4065, 4066 ] - atom: 57 pair_distance: 3.19420958 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4067, 4068, 4069, 4070 ] - atom: 59 pair_distance: 5.17792733 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4071, 4072, 4073, 4074 ] - atom: 61 pair_distance: 5.87493117 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4075, 4076, 4077, 4078 ] - atom: 63 pair_distance: 7.15001907 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4079, 4080, 4081, 4082 ] - atom: 65 pair_distance: 8.79978410 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4083, 4084, 4085, 4086 ] - atom: 67 pair_distance: 9.69763666 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4087, 4088, 4089, 4090 ] - atom: 69 pair_distance: 11.39101780 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: [ 4091, 4092, 4093, 4094, 4095, 4096 ] - atom: 73 pair_distance: 11.02049492 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4097, 4098 ] - atom: 74 pair_distance: 11.74986233 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4099, 4100 ] - atom: 75 pair_distance: 11.74986233 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4101, 4102 ] - atom: 76 pair_distance: 12.43652771 displacements: - [ 0.0032768680827021, 0.0032768680827021, 0.0088613921669869 ] - [ -0.0032768680827021, -0.0032768680827021, -0.0088613921669869 ] displacement_ids: [ 4103, 4104 ] - atom: 77 pair_distance: 8.79978410 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4105, 4106, 4107, 4108 ] - atom: 78 pair_distance: 9.69763666 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4109, 4110, 4111, 4112 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 4088 duplicated_supercell_ids: # 0 means perfect supercell - 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[ 3325, 1429 ] - [ 3605, 1430 ] - [ 3326, 1709 ] - [ 3606, 1710 ] - [ 3851, 1881 ] - [ 4007, 1882 ] - [ 3852, 1977 ] - [ 4008, 1978 ] - [ 3381, 2105 ] - [ 3661, 2106 ] - [ 3382, 2249 ] - [ 3662, 2250 ] - [ 3883, 2361 ] - [ 4039, 2362 ] - [ 3884, 2457 ] - [ 4040, 2458 ] - [ 3393, 2661 ] - [ 3673, 2662 ] - [ 3394, 2941 ] - [ 3674, 2942 ] - [ 3891, 3113 ] - [ 4047, 3114 ] - [ 3892, 3209 ] - [ 4048, 3210 ]