# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0045cf8f-4718-46de-b7ae-877f78096551/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 Cs2NaYF6 / Fm-3m (225) / materials id 13925](https://mdr.nims.go.jp/datasets/b6054cd5-15d4-415b-ad73-1e83a1009fd2) ## 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, 4.497695504999999, 4.497695504999999 ] # a - [ 4.497695504999999, 0.000000000000000, 4.497695504999999 ] # b - [ 4.497695504999999, 4.497695504999999, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.240671620912941, 0.759328379087059, 0.759328379087059 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.759328379087059, 0.240671620912941, 0.759328379087059 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.240671620912941, 0.759328379087059, 0.240671620912941 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.759328379087059, 0.759328379087059, 0.240671620912941 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.759328379087059, 0.240671620912941, 0.240671620912941 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.240671620912941, 0.240671620912941, 0.759328379087059 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Y # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.111168041376781, 0.111168041376781, 0.111168041376781 ] # a* - [ 0.111168041376781, -0.111168041376781, 0.111168041376781 ] # b* - [ 0.111168041376781, 0.111168041376781, -0.111168041376781 ] # c*unit_cell: lattice: - [ 8.995391009999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.995391009999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.995391009999999 ] # c points: - symbol: F # 1 coordinates: [ 0.759328379087059, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.259328379087059, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.740671620912941, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.240671620912941, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.759328379087059, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.759328379087059, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.240671620912941, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.240671620912941, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.259328379087059, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.259328379087059, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.740671620912941, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.740671620912941, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.259328379087059, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.759328379087059, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.240671620912941, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.740671620912941, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.740671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Y # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34supercell: lattice: - [ 8.995391009999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.995391009999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.995391009999999 ] # c points: - symbol: F # 1 coordinates: [ 0.759328379087059, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.259328379087059, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.740671620912941, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.240671620912941, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.740671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.759328379087059, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.759328379087059, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.240671620912941, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.240671620912941, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.240671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.259328379087059, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.259328379087059, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.740671620912941, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.740671620912941, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.259328379087059, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.759328379087059, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.240671620912941, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759328379087059 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.740671620912941, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.740671620912941 ] mass: 18.998403 reduced_to: 6 - symbol: Na # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Y # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 34nac: born_effective_charge: - # 1 (F) - [ -1.529755298999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.050246669000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.050246669000003 ] - # 2 (F) - [ -1.050246669000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.529755298999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.050246669000003 ] - # 3 (F) - [ -1.050246669000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.529755298999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.050246669000003 ] - # 4 (F) - [ -1.050246669000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.050246669000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529755298999998 ] - # 5 (F) - [ -1.529755298999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.050246669000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.050246669000003 ] - # 6 (F) - [ -1.050246669000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.050246669000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.529755298999998 ] - # 7 (Na) - [ 1.188031561000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.188031561000007, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.188031561000007 ] - # 8 (Y) - [ 3.408888271000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.408888271000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.408888271000002 ] - # 9 (Cs) - [ 1.331788720999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331788720999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331788720999999 ] - # 10 (Cs) - [ 1.331788720999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.331788720999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.331788720999999 ] dielectric_constant: - [ 2.338619170000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.338619170000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.338619170000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 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: [ 11, 12, 13, 14 ] - atom: 2 pair_distance: 3.29902107 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: [ 15, 16, 17, 18 ] - atom: 3 pair_distance: 3.29902107 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: [ 19, 20, 21, 22 ] - atom: 4 pair_distance: 3.06168091 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: [ 23, 24, 25, 26, 27, 28 ] - atom: 5 pair_distance: 4.32987067 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: 6 pair_distance: 3.29902107 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 33, 34, 35, 36, 37, 38 ] - atom: 7 pair_distance: 6.36070198 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: [ 39, 40, 41, 42 ] - atom: 8 pair_distance: 5.50980761 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: [ 43, 44, 45, 46 ] - atom: 9 pair_distance: 5.50980761 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: 10 pair_distance: 5.50980761 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 11 pair_distance: 7.69456365 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: [ 57, 58, 59, 60 ] - atom: 12 pair_distance: 5.50980761 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 13 pair_distance: 6.36070198 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: [ 67, 68, 69, 70 ] - atom: 14 pair_distance: 5.50980761 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: [ 71, 72, 73, 74 ] - atom: 15 pair_distance: 5.50980761 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: [ 75, 76, 77, 78 ] - atom: 17 pair_distance: 4.50082548 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: [ 79, 80, 81, 82 ] - atom: 19 pair_distance: 6.36070198 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: [ 83, 84, 85, 86 ] - atom: 20 pair_distance: 3.06168091 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: 21 pair_distance: 3.06168091 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 ] - 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