# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9ea73991-98cf-4e35-bd07-5c0c7afac16b/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 Cs2NaTlF6 / Fm-3m (225) / materials id 13800](https://mdr.nims.go.jp/datasets/42e1869a-2b67-46f6-a760-ab47a0da768f) ## 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, 4.490168525000000, 4.490168525000000 ] # a - [ 4.490168525000000, 0.000000000000000, 4.490168525000000 ] # b - [ 4.490168525000000, 4.490168525000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.242764175307318, 0.242764175307318, 0.757235824692682 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.242764175307318, 0.757235824692682, 0.757235824692682 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.757235824692682, 0.242764175307318, 0.242764175307318 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.242764175307318, 0.757235824692682, 0.242764175307318 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.757235824692682, 0.757235824692682, 0.242764175307318 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.757235824692682, 0.242764175307318, 0.757235824692682 ] mass: 18.998403 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Tl # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.111354395100349, 0.111354395100349, 0.111354395100349 ] # a* - [ 0.111354395100349, -0.111354395100349, 0.111354395100349 ] # b* - [ 0.111354395100349, 0.111354395100349, -0.111354395100349 ] # c*unit_cell: lattice: - [ 8.980337049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.980337049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.980337049999999 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.742764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.757235824692682, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.242764175307318, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.742764175307318, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.757235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.257235824692682, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.242764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.757235824692682, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.242764175307318, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.242764175307318, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.257235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.757235824692682, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.242764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.257235824692682, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.742764175307318, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.742764175307318, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.257235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.257235824692682, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.742764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.257235824692682, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.742764175307318, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.242764175307318, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.757235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.757235824692682, 0.000000000000000 ] 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: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Tl # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 37supercell: lattice: - [ 8.980337049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.980337049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.980337049999999 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.742764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.757235824692682, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.242764175307318, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.742764175307318, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.757235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.257235824692682, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.242764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.757235824692682, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.242764175307318, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.242764175307318, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.257235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.757235824692682, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.242764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.257235824692682, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.742764175307318, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.742764175307318, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.257235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.257235824692682, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.742764175307318 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.257235824692682, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 21 coordinates: [ 0.742764175307318, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.242764175307318, 0.000000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.757235824692682 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.757235824692682, 0.000000000000000 ] 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: Cs # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 30 - symbol: Tl # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 37 - symbol: Tl # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 37nac: born_effective_charge: - # 1 (F) - [ -0.996795709999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996795709999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.423213850000000 ] - # 2 (F) - [ -1.423213850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996795709999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996795709999996 ] - # 3 (F) - [ -1.423213850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996795709999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996795709999996 ] - # 4 (F) - [ -0.996795709999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.423213850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996795709999996 ] - # 5 (F) - [ -0.996795709999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.996795709999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.423213850000000 ] - # 6 (F) - [ -0.996795709999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.423213850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.996795709999996 ] - # 7 (Na) - [ 1.267517739999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267517739999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.267517739999995 ] - # 8 (Cs) - [ 1.332848490000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.332848490000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.332848490000003 ] - # 9 (Cs) - [ 1.332848490000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.332848490000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.332848490000003 ] - # 10 (Tl) - [ 2.900395819999984, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.900395819999984, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.900395819999984 ] dielectric_constant: - [ 2.489055680000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.489055680000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.489055680000003 ] 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: [ 11, 12, 13, 14 ] - atom: 2 pair_distance: 3.26692441 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: [ 15, 16, 17, 18 ] - atom: 3 pair_distance: 3.26692441 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: [ 19, 20, 21, 22 ] - 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atom: 14 pair_distance: 3.08313281 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: [ 59, 60, 61, 62 ] - atom: 15 pair_distance: 3.08313281 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: [ 63, 64, 65, 66 ] - atom: 16 pair_distance: 5.50007863 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 17 pair_distance: 4.36020824 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: [ 73, 74, 75, 76 ] - atom: 19 pair_distance: 6.35005723 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: [ 77, 78, 79, 80 ] - atom: 20 pair_distance: 5.50007863 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: [ 81, 82, 83, 84 ] - atom: 21 pair_distance: 5.50007863 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: [ 85, 86, 87, 88 ] - atom: 22 pair_distance: 5.50007863 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: [ 89, 90, 91, 92, 93, 94 ] - 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atom: 14 pair_distance: 5.04955552 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 703, 704 ] - atom: 15 pair_distance: 5.04955552 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 705, 706 ] - atom: 25 pair_distance: 4.49016852 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 707, 708 ] - atom: 26 pair_distance: 7.77720002 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 709, 710 ] - atom: 27 pair_distance: 4.49016852 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 711, 712 ] - atom: 29 pair_distance: 3.88860001 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: [ 713, 714, 715, 716 ] - atom: 33 pair_distance: 3.88860001 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: [ 717, 718, 719, 720 ] - atom: 37 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 721, 722 ] - atom: 38 pair_distance: 6.35005723 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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