# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0d8b3c63-e4d5-4f0e-aa6f-b20446f5fb14/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 LaHO / P4/nmm (129) / materials id 28255](https://mdr.nims.go.jp/datasets/3f1e87d6-fc1f-404e-ae8f-78745dd364a9) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.994048190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.994048190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.651660170000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.942481714067641 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.057518285932359 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.263943267347869, 0.741054108730496 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.236056732652131, 0.000000000000000, 0.741054108730496 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.763943267347869, 0.000000000000000, 0.741054108730496 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.736056732652131, 0.741054108730496 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.236056732652131, 0.258945891269504 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.763943267347869, 0.258945891269504 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.263943267347869, 0.500000000000000, 0.258945891269504 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.736056732652131, 0.500000000000000, 0.258945891269504 ] mass: 15.999400 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.230907651565488, 0.242845718786468 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.269092348434512, 0.000000000000000, 0.242845718786468 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.730907651565488, 0.000000000000000, 0.242845718786468 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.769092348434512, 0.242845718786468 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.269092348434512, 0.757154281213532 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.730907651565488, 0.757154281213532 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.230907651565488, 0.500000000000000, 0.757154281213532 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.769092348434512, 0.500000000000000, 0.757154281213532 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.125093066270345, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125093066270345, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176939159454097 ] # c*unit_cell: lattice: - [ 7.994048190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.994048190000000, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.500000000000000, 0.263943267347869, 0.741054108730496 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.236056732652131, 0.000000000000000, 0.741054108730496 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.763943267347869, 0.000000000000000, 0.741054108730496 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.736056732652131, 0.741054108730496 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.236056732652131, 0.258945891269504 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.763943267347869, 0.258945891269504 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.263943267347869, 0.500000000000000, 0.258945891269504 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.736056732652131, 0.500000000000000, 0.258945891269504 ] mass: 15.999400 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.230907651565488, 0.242845718786468 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.269092348434512, 0.000000000000000, 0.242845718786468 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.730907651565488, 0.000000000000000, 0.242845718786468 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.769092348434512, 0.242845718786468 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.269092348434512, 0.757154281213532 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.730907651565488, 0.757154281213532 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.230907651565488, 0.500000000000000, 0.757154281213532 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.769092348434512, 0.500000000000000, 0.757154281213532 ] mass: 1.007940 reduced_to: 24supercell: lattice: - [ 7.994048190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.994048190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.303320340000001 ] # c points: - 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symbol: La # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.263943267347869, 0.370527054365248 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.263943267347869, 0.870527054365248 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.236056732652131, 0.000000000000000, 0.370527054365248 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.236056732652131, 0.000000000000000, 0.870527054365248 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.763943267347869, 0.000000000000000, 0.370527054365248 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.763943267347869, 0.000000000000000, 0.870527054365248 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.736056732652131, 0.370527054365248 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.736056732652131, 0.870527054365248 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.236056732652131, 0.129472945634752 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.236056732652131, 0.629472945634752 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.763943267347869, 0.129472945634752 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.763943267347869, 0.629472945634752 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.263943267347869, 0.500000000000000, 0.129472945634752 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.263943267347869, 0.500000000000000, 0.629472945634752 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.736056732652131, 0.500000000000000, 0.129472945634752 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.736056732652131, 0.500000000000000, 0.629472945634752 ] mass: 15.999400 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.500000000000000, 0.230907651565488, 0.121422859393234 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.230907651565488, 0.621422859393234 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.269092348434512, 0.000000000000000, 0.121422859393234 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.269092348434512, 0.000000000000000, 0.621422859393234 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.730907651565488, 0.000000000000000, 0.121422859393234 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.730907651565488, 0.000000000000000, 0.621422859393234 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.500000000000000, 0.769092348434512, 0.121422859393234 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.769092348434512, 0.621422859393234 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.269092348434512, 0.378577140606766 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.000000000000000, 0.269092348434512, 0.878577140606766 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.730907651565488, 0.378577140606766 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.000000000000000, 0.730907651565488, 0.878577140606766 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.230907651565488, 0.500000000000000, 0.378577140606766 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.230907651565488, 0.500000000000000, 0.878577140606766 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.769092348434512, 0.500000000000000, 0.378577140606766 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.769092348434512, 0.500000000000000, 0.878577140606766 ] mass: 1.007940 reduced_to: 47nac: born_effective_charge: - # 1 (La) - [ 3.873196300000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.873196300000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.116893137500001 ] - # 2 (La) - [ 3.873196300000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.873196300000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.116893137500001 ] - # 3 (La) - [ 3.956918540000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.956918540000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.334683927499999 ] - # 4 (La) - [ 3.956918540000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.956918540000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.334683927499999 ] - # 5 (La) - [ 3.890954460000001, -0.029384310000000, 0.480911770000000 ] - [ -0.029384310000000, 3.890954460000001, 0.480911770000000 ] - [ 0.585368890000000, 0.585368890000000, 3.758065797499999 ] - # 6 (La) - [ 3.890954460000001, 0.029384310000000, -0.480911770000000 ] - [ 0.029384310000000, 3.890954460000001, 0.480911770000000 ] - [ -0.585368890000000, 0.585368890000000, 3.758065797499999 ] - # 7 (La) - [ 3.890954460000001, 0.029384310000000, 0.480911770000000 ] - [ 0.029384310000000, 3.890954460000001, -0.480911770000000 ] - [ 0.585368890000000, -0.585368890000000, 3.758065797499999 ] - # 8 (La) - [ 3.890954460000001, -0.029384310000000, -0.480911770000000 ] - [ -0.029384310000000, 3.890954460000001, -0.480911770000000 ] - [ -0.585368890000000, -0.585368890000000, 3.758065797499999 ] - # 9 (O) - [ -2.775488330000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.960407770000002, -0.184539890000000 ] - [ 0.000000000000000, -0.150718070000000, -2.735405042500000 ] - # 10 (O) - [ -2.960407770000002, 0.000000000000000, 0.184539890000000 ] - [ 0.000000000000000, -2.775488330000001, 0.000000000000000 ] - [ 0.150718070000000, 0.000000000000000, -2.735405042500000 ] - # 11 (O) - [ -2.960407770000002, 0.000000000000000, -0.184539890000000 ] - [ 0.000000000000000, -2.775488330000001, 0.000000000000000 ] - [ -0.150718070000000, 0.000000000000000, -2.735405042500000 ] - # 12 (O) - [ -2.775488330000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.960407770000002, 0.184539890000000 ] - [ 0.000000000000000, 0.150718070000000, -2.735405042500000 ] - # 13 (O) - [ -2.775488330000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.960407770000002, -0.184539890000000 ] - [ 0.000000000000000, -0.150718070000000, -2.735405042500000 ] - # 14 (O) - [ -2.775488330000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.960407770000002, 0.184539890000000 ] - [ 0.000000000000000, 0.150718070000000, -2.735405042500000 ] - # 15 (O) - [ -2.960407770000002, 0.000000000000000, 0.184539890000000 ] - [ 0.000000000000000, -2.775488330000001, 0.000000000000000 ] - [ 0.150718070000000, 0.000000000000000, -2.735405042500000 ] - # 16 (O) - [ -2.960407770000002, 0.000000000000000, -0.184539890000000 ] - [ 0.000000000000000, -2.775488330000001, 0.000000000000000 ] - [ -0.150718070000000, 0.000000000000000, -2.735405042500000 ] - # 17 (H) - [ -1.103922440000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.966193340000001, -0.057005390000000 ] - [ 0.000000000000000, -0.011468710000000, -1.006522122500000 ] - # 18 (H) - [ -0.966193340000001, 0.000000000000000, 0.057005390000000 ] - [ 0.000000000000000, -1.103922440000001, 0.000000000000000 ] - [ 0.011468710000000, 0.000000000000000, -1.006522122500000 ] - # 19 (H) - [ -0.966193340000001, 0.000000000000000, -0.057005390000000 ] - [ 0.000000000000000, -1.103922440000001, 0.000000000000000 ] - [ -0.011468710000000, 0.000000000000000, -1.006522122500000 ] - # 20 (H) - [ -1.103922440000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.966193340000001, 0.057005390000000 ] - [ 0.000000000000000, 0.011468710000000, -1.006522122500000 ] - # 21 (H) - [ -1.103922440000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.966193340000001, -0.057005390000000 ] - [ 0.000000000000000, -0.011468710000000, -1.006522122500000 ] - # 22 (H) - [ -1.103922440000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.966193340000001, 0.057005390000000 ] - [ 0.000000000000000, 0.011468710000000, -1.006522122500000 ] - # 23 (H) - [ -0.966193340000001, 0.000000000000000, 0.057005390000000 ] - [ 0.000000000000000, -1.103922440000001, 0.000000000000000 ] - [ 0.011468710000000, 0.000000000000000, -1.006522122500000 ] - # 24 (H) - [ -0.966193340000001, 0.000000000000000, -0.057005390000000 ] - [ 0.000000000000000, -1.103922440000001, 0.000000000000000 ] - [ -0.011468710000000, 0.000000000000000, -1.006522122500000 ] dielectric_constant: - [ 4.986108799999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.986108799999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.874502100000000 ] 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 2 pair_distance: 5.65166017 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: [ 29, 30, 31, 32 ] - atom: 3 pair_distance: 5.65264568 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 4 pair_distance: 7.99335136 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: [ 37, 38, 39, 40 ] - atom: 5 pair_distance: 6.65948376 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: [ 41, 42, 43, 44 ] - atom: 6 pair_distance: 4.01022127 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 7 pair_distance: 4.01022127 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: [ 49, 50, 51, 52 ] - atom: 8 pair_distance: 6.65948376 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 39 pair_distance: 3.69177379 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: [ 4325, 4326, 4327, 4328 ] - atom: 40 pair_distance: 6.75058934 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: [ 4329, 4330, 4331, 4332 ] - atom: 41 pair_distance: 4.95159248 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: [ 4333, 4334, 4335, 4336 ] - 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