# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b74b6553-a37e-4c89-b9a7-956004e63a7d/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 K2LiAlF6 / Fm-3m (225) / materials id 9839](https://mdr.nims.go.jp/datasets/7aaa2f44-60e7-4577-8960-181cab6a3975) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.930790125000000, 3.930790125000000 ] # a - [ 3.930790125000000, 0.000000000000000, 3.930790125000000 ] # b - [ 3.930790125000000, 3.930790125000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.767289021550531, 0.232710978449469, 0.767289021550531 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.232710978449469, 0.767289021550531, 0.767289021550531 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.232710978449469, 0.767289021550531, 0.232710978449469 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.232710978449469, 0.232710978449469, 0.767289021550531 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.767289021550531, 0.767289021550531, 0.232710978449469 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.767289021550531, 0.232710978449469, 0.232710978449469 ] mass: 18.998403 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.127200889414059, 0.127200889414059, 0.127200889414059 ] # a* - [ 0.127200889414059, -0.127200889414059, 0.127200889414059 ] # b* - [ 0.127200889414059, 0.127200889414059, -0.127200889414059 ] # c*unit_cell: lattice: - [ 7.861580250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.861580250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.861580250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 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: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.267289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.767289021550531, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.732710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.232710978449469, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.767289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.767289021550531, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.232710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.232710978449469, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.267289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.267289021550531, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.732710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.732710978449469, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.767289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.267289021550531, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.232710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 28 coordinates: [ 0.732710978449469, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34supercell: lattice: - [ 7.861580250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.861580250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.861580250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 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: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.267289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.767289021550531, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.732710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.232710978449469, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.767289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.767289021550531, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.232710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.232710978449469, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.267289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.267289021550531, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.732710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.732710978449469, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.767289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.267289021550531, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.232710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 28 coordinates: [ 0.732710978449469, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34nac: born_effective_charge: - # 1 (Li) - [ 1.152434949999993, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.152434949999993, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.152434949999993 ] - # 2 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286200310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 3 (F) - [ -1.286200310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 4 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286200310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 5 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286200310000000 ] - # 6 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286200310000000 ] - # 7 (F) - [ -1.286200310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 8 (Al) - [ 2.713604449999993, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.713604449999993, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.713604449999993 ] - # 9 (K) - [ 1.191762250000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.191762250000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.191762250000002 ] - # 10 (K) - [ 1.191762250000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.191762250000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.191762250000002 ] dielectric_constant: - [ 2.104940940000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.104940940000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.104940940000002 ] 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: 5.55897671 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 13, 14 ] - atom: 3 pair_distance: 5.55897671 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 15, 16 ] - atom: 5 pair_distance: 2.10131409 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: [ 17, 18, 19, 20 ] - atom: 6 pair_distance: 2.10131409 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 21, 22 ] - atom: 9 pair_distance: 4.33567683 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: [ 23, 24, 25, 26 ] - atom: 10 pair_distance: 2.10131409 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 27, 28 ] - atom: 11 pair_distance: 4.33567683 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: 12 pair_distance: 5.94287329 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 33, 34 ] - atom: 15 pair_distance: 5.94287329 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: [ 35, 36, 37, 38 ] - atom: 16 pair_distance: 5.94287329 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 39, 40 ] - atom: 18 pair_distance: 4.33567683 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 41, 42 ] - atom: 22 pair_distance: 4.33567683 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 43, 44 ] - atom: 29 pair_distance: 3.93079013 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 45, 46 ] - atom: 30 pair_distance: 6.80832821 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 47, 48 ] - atom: 31 pair_distance: 3.93079013 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 49, 50 ] - atom: 33 pair_distance: 3.40416411 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: [ 51, 52, 53, 54 ] - atom: 37 pair_distance: 3.40416411 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: [ 55, 56, 57, 58 ]- 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: [ 59, 60 ] - atom: 2 pair_distance: 5.55897671 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 61, 62 ] - atom: 3 pair_distance: 5.55897671 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 63, 64 ] - atom: 5 pair_distance: 2.10131409 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: 6 pair_distance: 2.10131409 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 69, 70 ] - atom: 9 pair_distance: 4.33567683 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: [ 71, 72, 73, 74 ] - 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