# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/39139209-47e0-4c2d-a1d3-e6bb6a72a9e1/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 K2NaAlH6 / Fm-3m (225) / materials id 24412](https://mdr.nims.go.jp/datasets/5fea1ce8-63df-4040-8831-95e3d9d2366d) ## 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, 3.989292219999999, 3.989292219999999 ] # a - [ 3.989292219999999, 0.000000000000000, 3.989292219999999 ] # b - [ 3.989292219999999, 3.989292219999999, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.778419627831548, 0.778419627831548, 0.221580372168452 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.778419627831548, 0.221580372168452, 0.778419627831548 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.221580372168452, 0.221580372168452, 0.778419627831548 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.221580372168452, 0.778419627831548, 0.221580372168452 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.778419627831548, 0.221580372168452, 0.221580372168452 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.221580372168452, 0.778419627831548, 0.778419627831548 ] mass: 1.007940 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - 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 - [ -0.125335516283638, 0.125335516283638, 0.125335516283638 ] # a* - [ 0.125335516283638, -0.125335516283638, 0.125335516283638 ] # b* - [ 0.125335516283638, 0.125335516283638, -0.125335516283638 ] # c*unit_cell: lattice: - [ 7.978584439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.978584439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.978584439999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.278419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.721580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.221580372168452, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.778419627831548, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.778419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.221580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.221580372168452, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.778419627831548, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.278419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.721580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.721580372168452, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.278419627831548, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.778419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.221580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.721580372168452, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.278419627831548, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 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: 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: - [ 7.978584439999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.978584439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.978584439999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.278419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.721580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.221580372168452, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.778419627831548, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.778419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.221580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 11 coordinates: [ 0.221580372168452, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 12 coordinates: [ 0.778419627831548, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.278419627831548, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.221580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.721580372168452, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 17 coordinates: [ 0.721580372168452, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 18 coordinates: [ 0.278419627831548, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.778419627831548 ] mass: 1.007940 reduced_to: 1 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.778419627831548, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721580372168452 ] mass: 1.007940 reduced_to: 3 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.221580372168452, 0.000000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 23 coordinates: [ 0.721580372168452, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 24 coordinates: [ 0.278419627831548, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 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: 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 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119349180000000 ] - # 2 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.119349180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 3 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.119349180000000 ] - # 4 (H) - [ -0.719263029999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.119349180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 5 (H) - [ -1.119349180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 6 (H) - [ -1.119349180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.719263029999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.719263029999998 ] - # 7 (Na) - [ 1.051965800000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.051965800000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.051965800000003 ] - # 8 (Al) - [ 1.971990759999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.971990759999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.971990759999998 ] - # 9 (K) - [ 1.045896959999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045896959999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.045896959999995 ] - # 10 (K) - [ 1.045896959999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.045896959999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.045896959999995 ] dielectric_constant: - [ 3.376837609999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.376837609999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.376837609999998 ] 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: 4.89637706 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: [ 15, 16, 17, 18, 19, 20 ] - atom: 3 pair_distance: 4.01498590 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: [ 21, 22, 23, 24 ] - atom: 5 pair_distance: 2.50018492 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: 6 pair_distance: 2.50018492 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: 7 pair_distance: 5.64171116 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: 8 pair_distance: 4.89637706 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 9 pair_distance: 6.65813443 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: [ 43, 44, 45, 46 ] - atom: 11 pair_distance: 4.89637706 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: [ 47, 48, 49, 50 ] - atom: 12 pair_distance: 4.89637706 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: [ 51, 52, 53, 54 ] - atom: 13 pair_distance: 5.64171116 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: [ 55, 56, 57, 58 ] - atom: 14 pair_distance: 3.14152624 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 15 pair_distance: 3.53579542 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: [ 65, 66, 67, 68 ] - atom: 17 pair_distance: 3.14152624 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: [ 69, 70, 71, 72 ] - atom: 18 pair_distance: 3.14152624 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: 5.64171116 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: 2.50018492 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: [ 81, 82, 83, 84, 85, 86 ] - atom: 21 pair_distance: 4.01498590 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: [ 87, 88, 89, 90 ] - atom: 23 pair_distance: 4.89637706 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: [ 91, 92, 93, 94 ] - 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