# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/40b256b0-b2c8-42e2-9b2a-fb7889a60b53/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 LiCa4(BN2)3 / Im-3m (229) / materials id 6799](https://mdr.nims.go.jp/datasets/5c63d4fc-c159-40c6-b39a-9bf9dbe427f3) ## 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: - [ -3.517460330000000, 3.517460330000000, 3.517460330000000 ] # a - [ 3.517460330000000, -3.517460330000000, 3.517460330000000 ] # b - [ 3.517460330000000, 3.517460330000000, -3.517460330000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.690324714593585, 0.690324714593585 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.309675285406415, 0.309675285406415 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.690324714593585, 0.000000000000000, 0.690324714593585 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.309675285406415, 0.309675285406415, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.690324714593585, 0.690324714593585, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.309675285406415, 0.000000000000000, 0.309675285406415 ] mass: 14.006700 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.142148013933678, 0.142148013933678 ] # a* - [ 0.142148013933678, 0.000000000000000, 0.142148013933678 ] # b* - [ 0.142148013933678, 0.142148013933678, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.034920660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.034920660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034920660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.690324714593585, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.309675285406415, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.690324714593585, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.309675285406415, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.190324714593585, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.809675285406415, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.190324714593585, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.809675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.190324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.809675285406415, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 24supercell: lattice: - [ 7.034920660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.034920660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.034920660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.690324714593585, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.309675285406415, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.690324714593585, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.309675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.309675285406415, 0.000000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.190324714593585, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.809675285406415, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.190324714593585, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.809675285406415 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.190324714593585 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.809675285406415, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 27 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 24nac: born_effective_charge: - # 1 (Li) - [ 1.305344450000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.305344450000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.305344450000004 ] - # 2 (B) - [ -0.349758699999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.894099970000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349758699999999 ] - # 3 (B) - [ -0.349758699999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.349758699999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.894099970000007 ] - # 4 (B) - [ 2.894099970000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.349758699999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.349758699999999 ] - # 5 (N) - [ -2.825341930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 6 (N) - [ -2.825341930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 7 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.825341930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 8 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.825341930000000 ] - # 9 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.897581500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.825341930000000 ] - # 10 (N) - [ -1.897581500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.825341930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.897581500000000 ] - # 11 (Ca) - [ 2.435270709999998, -0.063928640000000, -0.063928640000000 ] - [ -0.063928640000000, 2.435270709999998, -0.063928640000000 ] - [ -0.063928640000000, -0.063928640000000, 2.435270709999998 ] - # 12 (Ca) - [ 2.435270709999998, 0.063928640000000, -0.063928640000000 ] - [ 0.063928640000000, 2.435270709999998, 0.063928640000000 ] - [ -0.063928640000000, 0.063928640000000, 2.435270709999998 ] - # 13 (Ca) - [ 2.435270709999998, -0.063928640000000, 0.063928640000000 ] - [ -0.063928640000000, 2.435270709999998, 0.063928640000000 ] - [ 0.063928640000000, 0.063928640000000, 2.435270709999998 ] - # 14 (Ca) - [ 2.435270709999998, 0.063928640000000, 0.063928640000000 ] - [ 0.063928640000000, 2.435270709999998, -0.063928640000000 ] - [ 0.063928640000000, -0.063928640000000, 2.435270709999998 ] dielectric_constant: - [ 4.551159119999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.551159119999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.551159119999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 13, 14 ] - atom: 2 pair_distance: 6.09242001 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 15, 16 ] - atom: 3 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 17, 18 ] - atom: 5 pair_distance: 3.51746033 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 19, 20 ] - atom: 6 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 21, 22 ] - atom: 8 pair_distance: 4.97444010 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 23, 24 ] - atom: 9 pair_distance: 2.17854106 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 25, 26 ] - atom: 10 pair_distance: 2.17854106 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 27, 28 ] - atom: 11 pair_distance: 2.17854106 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: 15 pair_distance: 5.15148126 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 33, 34 ] - atom: 16 pair_distance: 5.15148126 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 35, 36 ] - atom: 17 pair_distance: 5.15148126 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: [ 37, 38, 39, 40 ] - atom: 21 pair_distance: 3.04621000 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: [ 41, 42, 43, 44 ] - atom: 22 pair_distance: 3.04621000 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: [ 45, 46, 47, 48 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 49, 50 ] - atom: 2 pair_distance: 6.09242001 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 51, 52 ] - atom: 3 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 53, 54 ] - atom: 5 pair_distance: 3.51746033 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 55, 56 ] - atom: 6 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 57, 58 ] - atom: 8 pair_distance: 4.97444010 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 59, 60 ] - atom: 9 pair_distance: 2.17854106 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 61, 62 ] - atom: 10 pair_distance: 2.17854106 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 63, 64 ] - atom: 11 pair_distance: 2.17854106 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: [ 65, 66, 67, 68 ] - atom: 15 pair_distance: 5.15148126 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 69, 70 ] - atom: 16 pair_distance: 5.15148126 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 71, 72 ] - atom: 17 pair_distance: 5.15148126 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: [ 73, 74, 75, 76 ] - atom: 21 pair_distance: 3.04621000 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: [ 77, 78, 79, 80 ] - atom: 22 pair_distance: 3.04621000 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: [ 81, 82, 83, 84 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 3 paired_with: - atom: 1 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 85, 86 ] - atom: 2 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 87, 88 ] - atom: 3 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 89, 90 ] - atom: 4 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 91, 92 ] - atom: 5 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 93, 94 ] - atom: 6 pair_distance: 6.09242001 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 95, 96 ] - atom: 7 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 97, 98 ] - atom: 8 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 99, 100 ] - atom: 9 pair_distance: 4.13745916 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 101, 102 ] - atom: 10 pair_distance: 4.13745916 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 103, 104 ] - atom: 11 pair_distance: 1.33891927 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - 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[ 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: [ 117, 118, 119, 120 ] - atom: 18 pair_distance: 3.76367267 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: [ 121, 122, 123, 124 ] - atom: 21 pair_distance: 3.04621000 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 ] - 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[ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 139, 140 ] - atom: 3 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 141, 142 ] - atom: 4 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 143, 144 ] - atom: 5 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 145, 146 ] - atom: 6 pair_distance: 6.09242001 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 147, 148 ] - atom: 7 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 149, 150 ] - atom: 8 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 151, 152 ] - atom: 9 pair_distance: 4.13745916 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 153, 154 ] - atom: 10 pair_distance: 4.13745916 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 155, 156 ] - atom: 11 pair_distance: 1.33891927 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: [ 157, 158, 159, 160 ] - atom: 12 pair_distance: 4.13745916 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: [ 161, 162, 163, 164 ] - atom: 15 pair_distance: 3.76367267 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 165, 166 ] - atom: 16 pair_distance: 3.76367267 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 167, 168 ] - atom: 17 pair_distance: 5.43057046 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: [ 169, 170, 171, 172 ] - atom: 18 pair_distance: 3.76367267 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: [ 173, 174, 175, 176 ] - atom: 21 pair_distance: 3.04621000 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: [ 177, 178, 179, 180, 181, 182 ] - atom: 22 pair_distance: 3.04621000 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: [ 183, 184, 185, 186, 187, 188 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 5 paired_with: - atom: 1 pair_distance: 3.51746033 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 189, 190 ] - atom: 2 pair_distance: 4.97444010 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 191, 192 ] - atom: 3 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 193, 194 ] - atom: 4 pair_distance: 4.97444010 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 195, 196 ] - atom: 6 pair_distance: 6.09242001 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 197, 198 ] - atom: 7 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 199, 200 ] - atom: 9 pair_distance: 4.13745916 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - 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atom: 7 pair_distance: 3.51746033 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 235, 236 ] - atom: 9 pair_distance: 4.13745916 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: [ 237, 238, 239, 240 ] - atom: 11 pair_distance: 1.33891927 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 241, 242 ] - atom: 14 pair_distance: 1.33891927 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 243, 244 ] - atom: 15 pair_distance: 3.76367267 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: [ 245, 246, 247, 248 ] - atom: 17 pair_distance: 5.43057046 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 249, 250 ] - atom: 20 pair_distance: 5.43057046 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 251, 252 ] - atom: 21 pair_distance: 3.04621000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 265, 266, 267, 268 ] - atom: 3 pair_distance: 4.13745916 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: [ 269, 270, 271, 272 ] - atom: 4 pair_distance: 4.13745916 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: [ 273, 274, 275, 276 ] - atom: 5 pair_distance: 1.33891927 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: [ 277, 278, 279, 280 ] - atom: 6 pair_distance: 3.76367267 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: [ 281, 282, 283, 284 ] - atom: 7 pair_distance: 3.76367267 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: [ 285, 286, 287, 288 ] - atom: 8 pair_distance: 5.43057046 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: [ 289, 290, 291, 292 ] - atom: 9 pair_distance: 0.00000000 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: [ 293, 294, 295, 296 ] - atom: 10 pair_distance: 2.67783853 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: [ 297, 298, 299, 300 ] - atom: 11 pair_distance: 3.08092232 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: [ 301, 302, 303, 304 ] - atom: 12 pair_distance: 3.08092232 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: [ 305, 306, 307, 308, 309, 310 ] - atom: 14 pair_distance: 3.08092232 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - 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