# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/899bd8bb-55c7-4a2f-b929-bd84c321c298/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 NaSr4(BN2)3 / Im-3m (229) / materials id 10811](https://mdr.nims.go.jp/datasets/55c6a9f7-7704-4670-a3d9-48e7167462c4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.748297850000000, 3.748297850000000, 3.748297850000000 ] # a - [ 3.748297850000000, -3.748297850000000, 3.748297850000000 ] # b - [ 3.748297850000000, 3.748297850000000, -3.748297850000000 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.320472194277539, 0.320472194277539 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.679527805722461, 0.679527805722461 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.320472194277539, 0.000000000000000, 0.320472194277539 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.679527805722461, 0.000000000000000, 0.679527805722461 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.679527805722461, 0.679527805722461, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.320472194277539, 0.320472194277539, 0.000000000000000 ] mass: 14.006700 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.133393881705532, 0.133393881705532 ] # a* - [ 0.133393881705532, 0.000000000000000, 0.133393881705532 ] # b* - [ 0.133393881705532, 0.133393881705532, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.496595700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.496595700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.496595700000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.320472194277539, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679527805722461, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.320472194277539, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.679527805722461, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.820472194277539, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.179527805722461, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.820472194277539, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.179527805722461, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24supercell: lattice: - [ 7.496595700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.496595700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.496595700000000 ] # c points: - symbol: B # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.320472194277539, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.679527805722461, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.320472194277539, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.679527805722461, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.679527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.320472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.820472194277539, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.179527805722461, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.820472194277539, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.179527805722461, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.179527805722461 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.820472194277539 ] mass: 14.006700 reduced_to: 12 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 24 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 22 - symbol: Sr # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 23 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 24nac: born_effective_charge: - # 1 (B) - [ -0.470207200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.002802720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.470207200000000 ] - # 2 (B) - [ 3.002802720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.470207200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.470207200000000 ] - # 3 (B) - [ -0.470207200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.470207200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.002802720000000 ] - # 4 (N) - [ -2.893823929999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 5 (N) - [ -2.893823929999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 6 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.893823929999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 7 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.893823929999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.853882150000002 ] - # 8 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.893823929999997 ] - # 9 (N) - [ -1.853882150000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.853882150000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.893823929999997 ] - # 10 (Na) - [ 1.200782579999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.200782579999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200782579999998 ] - # 11 (Sr) - [ 2.485001390000002, 0.083534070000000, -0.083534070000000 ] - [ 0.083534070000000, 2.485001390000002, 0.083534070000000 ] - [ -0.083534070000000, 0.083534070000000, 2.485001390000002 ] - # 12 (Sr) - [ 2.485001390000002, -0.083534070000000, -0.083534070000000 ] - [ -0.083534070000000, 2.485001390000002, -0.083534070000000 ] - [ -0.083534070000000, -0.083534070000000, 2.485001390000002 ] - # 13 (Sr) - [ 2.485001390000002, -0.083534070000000, 0.083534070000000 ] - [ -0.083534070000000, 2.485001390000002, 0.083534070000000 ] - [ 0.083534070000000, 0.083534070000000, 2.485001390000002 ] - # 14 (Sr) - [ 2.485001390000002, 0.083534070000000, 0.083534070000000 ] - [ 0.083534070000000, 2.485001390000002, -0.083534070000000 ] - [ 0.083534070000000, -0.083534070000000, 2.485001390000002 ] dielectric_constant: - [ 4.202647630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.202647630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.202647630000000 ] 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: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 13, 14 ] - atom: 2 pair_distance: 5.30089366 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 15, 16 ] - atom: 3 pair_distance: 5.30089366 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 17, 18 ] - atom: 4 pair_distance: 6.49224232 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 19, 20 ] - atom: 5 pair_distance: 3.74829785 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 21, 22 ] - atom: 6 pair_distance: 3.74829785 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 23, 24 ] - atom: 7 pair_distance: 4.45213489 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 25, 26 ] - atom: 8 pair_distance: 4.45213489 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 27, 28 ] - atom: 9 pair_distance: 1.34584738 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 11 pair_distance: 4.45213489 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: [ 33, 34, 35, 36 ] - atom: 13 pair_distance: 3.98259236 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 37, 38 ] - atom: 14 pair_distance: 3.98259236 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 39, 40 ] - atom: 15 pair_distance: 5.81990050 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 17 pair_distance: 3.98259236 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: 19 pair_distance: 3.74829785 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 49, 50 ] - atom: 20 pair_distance: 5.30089366 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 51, 52 ] - atom: 21 pair_distance: 3.24612116 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 22 pair_distance: 3.24612116 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: [ 59, 60, 61, 62, 63, 64 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 65, 66 ] - atom: 2 pair_distance: 5.30089366 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 67, 68 ] - atom: 3 pair_distance: 5.30089366 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 69, 70 ] - atom: 4 pair_distance: 6.49224232 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 71, 72 ] - atom: 5 pair_distance: 3.74829785 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 73, 74 ] - atom: 6 pair_distance: 3.74829785 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 75, 76 ] - atom: 7 pair_distance: 4.45213489 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 77, 78 ] - atom: 8 pair_distance: 4.45213489 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 79, 80 ] - atom: 9 pair_distance: 1.34584738 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 11 pair_distance: 4.45213489 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: [ 85, 86, 87, 88 ] - atom: 13 pair_distance: 3.98259236 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 89, 90 ] - atom: 14 pair_distance: 3.98259236 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 91, 92 ] - atom: 15 pair_distance: 5.81990050 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 17 pair_distance: 3.98259236 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: [ 97, 98, 99, 100 ] - atom: 19 pair_distance: 3.74829785 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 101, 102 ] - atom: 20 pair_distance: 5.30089366 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 103, 104 ] - atom: 21 pair_distance: 3.24612116 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: [ 105, 106, 107, 108, 109, 110 ] - 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