# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1ae50484-5ef1-425c-aa18-dad154f33c04/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 Ca3PCl3 / Pm-3m (221) / materials id 29342](https://mdr.nims.go.jp/datasets/3c13b9a3-5d71-4e4d-a011-b385eb49f76a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.620924350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.620924350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.620924350000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.177906681843174, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177906681843174, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177906681843174 ] # c*unit_cell: lattice: - [ 5.620924350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.620924350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.620924350000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 7supercell: lattice: - [ 11.241848700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.241848700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.241848700000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Ca # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 49nac: born_effective_charge: - # 1 (P) - [ -3.019910359999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.019910359999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.019910359999999 ] - # 2 (Cl) - [ -1.844581559999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.844581559999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.483246970000000 ] - # 3 (Cl) - [ -0.483246970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.844581559999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.844581559999999 ] - # 4 (Cl) - [ -1.844581559999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.483246969999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.844581559999999 ] - # 5 (Ca) - [ 2.096339659999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.999641129999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.096339659999999 ] - # 6 (Ca) - [ 2.096339659999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.096339659999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.999641129999999 ] - # 7 (Ca) - [ 2.999641129999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.096339659999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.096339659999999 ] dielectric_constant: - [ 4.765586390000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.765586390000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.765586390000004 ] 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: [ 11, 12 ] - atom: 2 pair_distance: 5.62092435 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 13, 14 ] - atom: 3 pair_distance: 5.62092435 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 15, 16 ] - atom: 4 pair_distance: 7.94918745 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 17, 18 ] - atom: 7 pair_distance: 7.94918745 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 19, 20 ] - atom: 8 pair_distance: 9.73572656 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 21, 22 ] - atom: 9 pair_distance: 3.97459372 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: [ 23, 24, 25, 26 ] - atom: 10 pair_distance: 3.97459372 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: [ 27, 28, 29, 30 ] - atom: 13 pair_distance: 6.88419827 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: [ 31, 32, 33, 34 ] - atom: 14 pair_distance: 6.88419827 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: [ 35, 36, 37, 38 ] - atom: 17 pair_distance: 3.97459372 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 18 pair_distance: 6.88419827 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: [ 43, 44, 45, 46 ] - atom: 33 pair_distance: 2.81046218 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: [ 47, 48, 49, 50 ] - atom: 34 pair_distance: 6.28438447 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: [ 51, 52, 53, 54 ] - atom: 37 pair_distance: 6.28438447 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: [ 55, 56, 57, 58 ] - atom: 38 pair_distance: 8.43138653 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: [ 59, 60, 61, 62 ] - atom: 49 pair_distance: 2.81046218 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 63, 64 ] - atom: 50 pair_distance: 2.81046218 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 65, 66 ] - atom: 51 pair_distance: 6.28438447 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 67, 68 ] - atom: 52 pair_distance: 6.28438447 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 69, 70 ] - atom: 55 pair_distance: 8.43138653 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 71, 72 ] - atom: 56 pair_distance: 8.43138653 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 73, 74 ]- 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: [ 75, 76 ] - atom: 2 pair_distance: 5.62092435 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 77, 78 ] - atom: 3 pair_distance: 5.62092435 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 79, 80 ] - atom: 4 pair_distance: 7.94918745 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 81, 82 ] - atom: 7 pair_distance: 7.94918745 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 83, 84 ] - atom: 8 pair_distance: 9.73572656 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 85, 86 ] - atom: 9 pair_distance: 3.97459372 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: [ 87, 88, 89, 90 ] - atom: 10 pair_distance: 3.97459372 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: [ 91, 92, 93, 94 ] - atom: 13 pair_distance: 6.88419827 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: [ 95, 96, 97, 98 ] - atom: 14 pair_distance: 6.88419827 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: [ 99, 100, 101, 102 ] - atom: 17 pair_distance: 3.97459372 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: [ 103, 104, 105, 106 ] - atom: 18 pair_distance: 6.88419827 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: [ 107, 108, 109, 110 ] - atom: 33 pair_distance: 2.81046218 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: [ 111, 112, 113, 114 ] - atom: 34 pair_distance: 6.28438447 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - 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[ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 127, 128 ] - atom: 50 pair_distance: 2.81046218 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 129, 130 ] - atom: 51 pair_distance: 6.28438447 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 131, 132 ] - atom: 52 pair_distance: 6.28438447 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 133, 134 ] - atom: 55 pair_distance: 8.43138653 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 135, 136 ] - atom: 56 pair_distance: 8.43138653 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 137, 138 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 3 paired_with: - atom: 1 pair_distance: 3.97459372 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: [ 139, 140, 141, 142 ] - atom: 2 pair_distance: 3.97459372 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: [ 143, 144, 145, 146 ] - 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atom: 53 pair_distance: 6.28438447 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: [ 235, 236, 237, 238 ] - atom: 54 pair_distance: 8.43138653 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: [ 239, 240, 241, 242 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 4 paired_with: - atom: 1 pair_distance: 3.97459372 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - 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atom: 37 pair_distance: 6.28438447 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 311, 312 ] - atom: 38 pair_distance: 6.28438447 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 313, 314 ] - atom: 39 pair_distance: 8.43138653 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 315, 316 ] - atom: 40 pair_distance: 8.43138653 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 317, 318 ] - atom: 41 pair_distance: 4.86786328 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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