# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/203b8817-9146-41d7-808c-b95538bce99b/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 K5H(CN2)2 / P4/ncc (130) / materials id 777297](https://mdr.nims.go.jp/datasets/9deebff0-0d6d-4bb8-9c03-10fb9063ab4f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/ncc" number: 130 Hall_symbol: "P 4ab 2n -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, 1 ]primitive_cell: lattice: - 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symbol: N # 46 coordinates: [ 0.099322113104673, 0.805859311350273, 0.848158385192481 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.194140688649727, 0.900677886895326, 0.651841614807519 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.194140688649727, 0.099322113104673, 0.151841614807519 ] mass: 14.006700 reduced_to: 48nac: born_effective_charge: - # 1 (K) - [ 1.084424419999999, 0.044049270000000, -0.007034400000000 ] - [ 0.066027840000000, 1.124385220000000, 0.077422650000000 ] - [ 0.103504880000000, -0.019399160000000, 1.221921111666667 ] - # 2 (K) - [ 1.084424419999999, -0.044049270000000, -0.007034400000000 ] - [ -0.066027840000000, 1.124385220000000, -0.077422650000000 ] - [ 0.103504880000000, 0.019399160000000, 1.221921111666667 ] - # 3 (K) - [ 1.124385220000000, 0.066027840000000, -0.077422650000000 ] - [ 0.044049270000000, 1.084424420000000, 0.007034400000000 ] - [ 0.019399160000000, -0.103504880000000, 1.221921111666667 ] - # 4 (K) - [ 1.124385220000000, -0.066027840000000, -0.077422650000000 ] - [ -0.044049270000000, 1.084424420000000, -0.007034400000000 ] - [ 0.019399160000000, 0.103504880000000, 1.221921111666667 ] - # 5 (K) - [ 1.168639299999999, 0.044041190000000, 0.000000000000000 ] - [ -0.044041190000000, 1.168639300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.944682281666667 ] - # 6 (K) - [ 1.168639299999999, -0.044041190000000, 0.000000000000000 ] - [ 0.044041190000000, 1.168639300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.944682281666667 ] - # 7 (K) - [ 1.124385220000000, -0.066027840000000, 0.077422650000000 ] - [ -0.044049270000000, 1.084424420000000, 0.007034400000000 ] - [ -0.019399160000000, -0.103504880000000, 1.221921111666667 ] - # 8 (K) - [ 1.124385220000000, 0.066027840000000, 0.077422650000000 ] - [ 0.044049270000000, 1.084424420000000, -0.007034400000000 ] - [ -0.019399160000000, 0.103504880000000, 1.221921111666667 ] - # 9 (K) - [ 1.084424419999999, -0.044049270000000, 0.007034400000000 ] - [ -0.066027840000000, 1.124385220000000, 0.077422650000000 ] - [ -0.103504880000000, -0.019399160000000, 1.221921111666667 ] - # 10 (K) - [ 1.084424419999999, 0.044049270000000, 0.007034400000000 ] - [ 0.066027840000000, 1.124385220000000, -0.077422650000000 ] - [ -0.103504880000000, 0.019399160000000, 1.221921111666667 ] - # 11 (K) - [ 1.084424419999999, 0.044049270000000, 0.007034400000000 ] - [ 0.066027840000000, 1.124385220000000, -0.077422650000000 ] - [ -0.103504880000000, 0.019399160000000, 1.221921111666667 ] - # 12 (K) - [ 1.084424419999999, -0.044049270000000, 0.007034400000000 ] - [ -0.066027840000000, 1.124385220000000, 0.077422650000000 ] - [ -0.103504880000000, -0.019399160000000, 1.221921111666667 ] - # 13 (K) - [ 1.124385220000000, 0.066027840000000, 0.077422650000000 ] - [ 0.044049270000000, 1.084424420000000, -0.007034400000000 ] - [ -0.019399160000000, 0.103504880000000, 1.221921111666667 ] - # 14 (K) - [ 1.124385220000000, -0.066027840000000, 0.077422650000000 ] - [ -0.044049270000000, 1.084424420000000, 0.007034400000000 ] - [ -0.019399160000000, -0.103504880000000, 1.221921111666667 ] - # 15 (K) - [ 1.168639299999999, -0.044041190000000, 0.000000000000000 ] - [ 0.044041190000000, 1.168639300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.944682281666667 ] - # 16 (K) - [ 1.168639299999999, 0.044041190000000, 0.000000000000000 ] - [ -0.044041190000000, 1.168639300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.944682281666667 ] - # 17 (K) - [ 1.124385220000000, -0.066027840000000, -0.077422650000000 ] - [ -0.044049270000000, 1.084424420000000, -0.007034400000000 ] - [ 0.019399160000000, 0.103504880000000, 1.221921111666667 ] - # 18 (K) - [ 1.124385220000000, 0.066027840000000, -0.077422650000000 ] - [ 0.044049270000000, 1.084424420000000, 0.007034400000000 ] - [ 0.019399160000000, -0.103504880000000, 1.221921111666667 ] - # 19 (K) - [ 1.084424419999999, 0.044049270000000, -0.007034400000000 ] - [ 0.066027840000000, 1.124385220000000, 0.077422650000000 ] - [ 0.103504880000000, -0.019399160000000, 1.221921111666667 ] - # 20 (K) - [ 1.084424419999999, -0.044049270000000, -0.007034400000000 ] - [ -0.066027840000000, 1.124385220000000, -0.077422650000000 ] - [ 0.103504880000000, 0.019399160000000, 1.221921111666667 ] - # 21 (H) - [ -0.934408460000000, -0.011646080000000, 0.000000000000000 ] - [ 0.011646080000000, -0.934408460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.880471718333333 ] - # 22 (H) - [ -0.934408460000000, 0.011646080000000, 0.000000000000000 ] - [ -0.011646080000000, -0.934408460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.880471718333333 ] - # 23 (H) - [ -0.934408460000000, 0.011646080000000, 0.000000000000000 ] - [ -0.011646080000000, -0.934408460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.880471718333333 ] - # 24 (H) - [ -0.934408460000000, -0.011646080000000, 0.000000000000000 ] - [ 0.011646080000000, -0.934408460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.880471718333333 ] - # 25 (C) - [ 0.086829160000000, -0.493673470000000, -1.218772750000000 ] - [ -0.493673470000000, 0.086829160000000, 1.218772750000000 ] - [ -1.086652020000000, 1.086652020000000, 2.243885571666667 ] - # 26 (C) - [ 0.086829160000000, 0.493673470000000, -1.218772750000000 ] - [ 0.493673470000000, 0.086829160000000, -1.218772750000000 ] - [ -1.086652020000000, -1.086652020000000, 2.243885571666667 ] - # 27 (C) - [ 0.086829160000000, 0.493673470000000, 1.218772750000000 ] - [ 0.493673470000000, 0.086829160000000, 1.218772750000000 ] - [ 1.086652020000000, 1.086652020000000, 2.243885571666667 ] - # 28 (C) - [ 0.086829160000000, -0.493673470000000, 1.218772750000000 ] - [ -0.493673470000000, 0.086829160000000, -1.218772750000000 ] - [ 1.086652020000000, -1.086652020000000, 2.243885571666667 ] - # 29 (C) - [ 0.086829160000000, -0.493673470000000, 1.218772750000000 ] - [ -0.493673470000000, 0.086829160000000, -1.218772750000000 ] - [ 1.086652020000000, -1.086652020000000, 2.243885571666667 ] - # 30 (C) - [ 0.086829160000000, 0.493673470000000, 1.218772750000000 ] - [ 0.493673470000000, 0.086829160000000, 1.218772750000000 ] - [ 1.086652020000000, 1.086652020000000, 2.243885571666667 ] - # 31 (C) - [ 0.086829160000000, 0.493673470000000, -1.218772750000000 ] - [ 0.493673470000000, 0.086829160000000, -1.218772750000000 ] - [ -1.086652020000000, -1.086652020000000, 2.243885571666667 ] - # 32 (C) - [ 0.086829160000000, -0.493673470000000, -1.218772750000000 ] - [ -0.493673470000000, 0.086829160000000, 1.218772750000000 ] - [ -1.086652020000000, 1.086652020000000, 2.243885571666667 ] - # 33 (N) - [ -1.195042150000000, -0.244265350000000, 0.607818180000000 ] - [ -0.232435920000000, -1.217712070000000, 0.578312020000000 ] - [ 0.454353680000000, 0.483297710000000, -2.359916538333333 ] - # 34 (N) - [ -1.195042150000000, 0.244265350000000, 0.607818180000000 ] - [ 0.232435920000000, -1.217712070000000, -0.578312020000000 ] - [ 0.454353680000000, -0.483297710000000, -2.359916538333333 ] - # 35 (N) - [ -1.217712070000000, -0.232435920000000, 0.578312020000000 ] - [ -0.244265350000000, -1.195042150000000, 0.607818180000000 ] - [ 0.483297710000000, 0.454353680000000, -2.359916538333333 ] - # 36 (N) - [ -1.217712070000000, 0.232435920000000, 0.578312020000000 ] - [ 0.244265350000000, -1.195042150000000, -0.607818180000000 ] - [ 0.483297710000000, -0.454353680000000, -2.359916538333333 ] - # 37 (N) - [ -1.217712070000000, -0.232435920000000, -0.578312020000000 ] - [ -0.244265350000000, -1.195042150000000, -0.607818180000000 ] - [ -0.483297710000000, -0.454353680000000, -2.359916538333333 ] - # 38 (N) - [ -1.217712070000000, 0.232435920000000, -0.578312020000000 ] - [ 0.244265350000000, -1.195042150000000, 0.607818180000000 ] - [ -0.483297710000000, 0.454353680000000, -2.359916538333333 ] - # 39 (N) - [ -1.195042150000000, -0.244265350000000, -0.607818180000000 ] - [ -0.232435920000000, -1.217712070000000, -0.578312020000000 ] - [ -0.454353680000000, -0.483297710000000, -2.359916538333333 ] - # 40 (N) - [ -1.195042150000000, 0.244265350000000, -0.607818180000000 ] - [ 0.232435920000000, -1.217712070000000, 0.578312020000000 ] - [ -0.454353680000000, 0.483297710000000, -2.359916538333333 ] - # 41 (N) - [ -1.195042150000000, 0.244265350000000, -0.607818180000000 ] - [ 0.232435920000000, -1.217712070000000, 0.578312020000000 ] - [ -0.454353680000000, 0.483297710000000, -2.359916538333333 ] - # 42 (N) - [ -1.195042150000000, -0.244265350000000, -0.607818180000000 ] - [ -0.232435920000000, -1.217712070000000, -0.578312020000000 ] - [ -0.454353680000000, -0.483297710000000, -2.359916538333333 ] - # 43 (N) - [ -1.217712070000000, 0.232435920000000, -0.578312020000000 ] - [ 0.244265350000000, -1.195042150000000, 0.607818180000000 ] - [ -0.483297710000000, 0.454353680000000, -2.359916538333333 ] - # 44 (N) - [ -1.217712070000000, -0.232435920000000, -0.578312020000000 ] - [ -0.244265350000000, -1.195042150000000, -0.607818180000000 ] - [ -0.483297710000000, -0.454353680000000, -2.359916538333333 ] - # 45 (N) - [ -1.217712070000000, 0.232435920000000, 0.578312020000000 ] - [ 0.244265350000000, -1.195042150000000, -0.607818180000000 ] - [ 0.483297710000000, -0.454353680000000, -2.359916538333333 ] - # 46 (N) - [ -1.217712070000000, -0.232435920000000, 0.578312020000000 ] - [ -0.244265350000000, -1.195042150000000, 0.607818180000000 ] - [ 0.483297710000000, 0.454353680000000, -2.359916538333333 ] - # 47 (N) - [ -1.195042150000000, -0.244265350000000, 0.607818180000000 ] - [ -0.232435920000000, -1.217712070000000, 0.578312020000000 ] - [ 0.454353680000000, 0.483297710000000, -2.359916538333333 ] - # 48 (N) - [ -1.195042150000000, 0.244265350000000, 0.607818180000000 ] - [ 0.232435920000000, -1.217712070000000, -0.578312020000000 ] - [ 0.454353680000000, -0.483297710000000, -2.359916538333333 ] dielectric_constant: - [ 2.583193219999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.583193219999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.047713410000000 ] 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: - [ 0.0100000000000000, 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: [ 25, 26, 27, 28, 29, 30 ] - atom: 2 pair_distance: 5.84431276 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: [ 31, 32, 33, 34, 35, 36 ] - atom: 3 pair_distance: 3.55192120 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: 4 pair_distance: 3.69114527 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 5 pair_distance: 4.07556725 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 6 pair_distance: 6.40771523 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 7 pair_distance: 3.69114527 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: 8 pair_distance: 5.15554587 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: 9 pair_distance: 6.66465478 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 10 pair_distance: 4.16276451 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 11 pair_distance: 6.77527817 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 12 pair_distance: 6.19684583 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 13 pair_distance: 7.52656168 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 14 pair_distance: 3.99975651 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 15 pair_distance: 3.94394275 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 16 pair_distance: 3.96929167 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 17 pair_distance: 3.99975651 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 18 pair_distance: 6.04913054 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 19 pair_distance: 3.55137660 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 20 pair_distance: 5.66237252 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 21 pair_distance: 5.23746880 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 22 pair_distance: 4.59642825 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 23 pair_distance: 2.82841268 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 24 pair_distance: 6.18804009 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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