# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/46215e7f-6b2e-4fff-aff3-ce8aa669ad82/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 Cs2NaAlH6 / Fm-3m (225) / materials id 989642](https://mdr.nims.go.jp/datasets/ddc49814-2151-4dc6-9ead-23e8469d6fc8) ## 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, 4.208070895000000, 4.208070895000000 ] # a - [ 4.208070895000000, 0.000000000000000, 4.208070895000000 ] # b - [ 4.208070895000000, 4.208070895000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.212860196434071, 0.787139803565929, 0.787139803565929 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.212860196434071, 0.212860196434071, 0.787139803565929 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.787139803565929, 0.787139803565929, 0.212860196434071 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.212860196434071, 0.787139803565929, 0.212860196434071 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.787139803565929, 0.212860196434071, 0.787139803565929 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.787139803565929, 0.212860196434071, 0.212860196434071 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.118819290947331, 0.118819290947331, 0.118819290947331 ] # a* - [ 0.118819290947331, -0.118819290947331, 0.118819290947331 ] # b* - [ 0.118819290947331, 0.118819290947331, -0.118819290947331 ] # c*unit_cell: lattice: - [ 8.416141789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.416141789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416141789999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.787139803565929, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.712860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.287139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.212860196434071, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.787139803565929, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.212860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.787139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.212860196434071, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.287139803565929, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.712860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.287139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.712860196434071, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.287139803565929, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.212860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.787139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.712860196434071, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 8.416141789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.416141789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416141789999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.787139803565929, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.712860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.287139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.212860196434071, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.787139803565929, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.212860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.787139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.212860196434071, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.287139803565929, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.712860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.287139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.712860196434071, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.287139803565929, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.212860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.787139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.712860196434071, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.102681257999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.102681257999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102681257999998 ] - # 2 (Cs) - [ 1.102681257999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.102681257999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102681257999998 ] - # 3 (Na) - [ 1.254546648000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.254546648000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.254546648000003 ] - # 4 (Al) - [ 2.079539988000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.079539988000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.079539988000001 ] - # 5 (H) - [ -1.155691191999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] - # 6 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.155691191999999 ] - # 7 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.155691191999999 ] - # 8 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.155691191999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] - # 9 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.155691191999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] - # 10 (H) - [ -1.155691191999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] dielectric_constant: - [ 3.940526620000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.940526620000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940526620000005 ] 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: 4.20807089 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 13, 14, 15 ] - atom: 3 pair_distance: 5.95111093 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 16, 17 ] - atom: 5 pair_distance: 5.95111093 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 18, 19, 20 ] - atom: 6 pair_distance: 7.28859259 displacements: - 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atom: 13 pair_distance: 3.64429630 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: [ 33, 34, 35, 36 ] - atom: 15 pair_distance: 3.64429630 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: [ 37, 38, 39, 40 ] - atom: 17 pair_distance: 4.90192080 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: [ 41, 42, 43, 44 ] - atom: 18 pair_distance: 2.99192793 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: [ 45, 46, 47, 48, 49, 50 ] - atom: 19 pair_distance: 2.99192793 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: 20 pair_distance: 4.90192080 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 22 pair_distance: 2.99192793 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: [ 63, 64, 65, 66 ] - atom: 25 pair_distance: 4.90192080 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: 29 pair_distance: 2.99192793 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: [ 73, 74, 75, 76 ] - atom: 34 pair_distance: 4.90192080 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: [ 77, 78, 79, 80 ]- 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: [ 81, 82 ] - atom: 2 pair_distance: 4.20807089 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 83, 84, 85 ] - atom: 3 pair_distance: 5.95111093 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 86, 87 ] - atom: 5 pair_distance: 5.95111093 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 88, 89, 90 ] - atom: 6 pair_distance: 7.28859259 displacements: - 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atom: 19 pair_distance: 2.53350928 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: [ 705, 706, 707, 708 ] - atom: 22 pair_distance: 3.58292319 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 709, 710 ] - atom: 23 pair_distance: 5.95111093 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 711, 712 ] - atom: 24 pair_distance: 5.17273582 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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