# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/64762c4e-531f-4239-ac95-71bd1229c950/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 Er2C(NO)2 / P-3m1 (164) / materials id 6574](https://mdr.nims.go.jp/datasets/0bcbbec2-66cd-494c-b68f-54d8b7f84a7c)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.641297500980008,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.820648750490004,     3.153456138585478,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.069153560000000 ] # c  points:  - symbol: C # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700  - symbol: N # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.652931668529528 ]    mass: 14.006700  - symbol: N # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.347068331470472 ]    mass: 14.006700  - symbol: O # 4    coordinates: [  0.333333333333333,  0.666666666666667,  0.897793269269796 ]    mass: 15.999400  - symbol: O # 5    coordinates: [  0.666666666666667,  0.333333333333333,  0.102206730730204 ]    mass: 15.999400  - symbol: Er # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.823933098630145 ]    mass: 167.259000  - symbol: Er # 7    coordinates: [  0.333333333333333,  0.666666666666667,  0.176066901369855 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.274627382061164,     0.158556192959856,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.317112385919711,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.123928735841284 ] # c*unit_cell:  lattice:  - [     3.641297500980008,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.820648750490004,     3.153456138585478,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.069153560000000 ] # c  points:  - 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[ -0.148893800000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.148893800000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.966065260000000 ]  - # 2 (N)    - [ -1.199973160000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.199973160000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.772111180000001 ]  - # 3 (N)    - [ -1.199973160000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.199973160000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.772111180000001 ]  - # 4 (O)    - [ -2.485001210000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.485001210000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.713129599999999 ]  - # 5 (O)    - [ -2.485001210000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.485001210000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.713129599999999 ]  - # 6 (Er)    - [  3.759421270000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.759421270000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.002208150000000 ]  - # 7 (Er)    - [  3.759421270000000, -0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.759421270000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.002208150000000 ]  dielectric_constant:    - [  3.666267410000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.666267410000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  5.091736320000001 ]  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:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 17, 18, 19 ]  - atom:    2    pair_distance: 3.64129750    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 20, 21, 22 ]  - atom:    3    pair_distance: 3.64129750    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 23, 24, 25 ]  - atom:    4    pair_distance: 3.64129750    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 26, 27, 28, 29, 30, 31 ]  - atom:    5    pair_distance: 3.64129750    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 32, 33, 34, 35, 36, 37 ]  - atom:    6    pair_distance: 6.30691228    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 38, 39, 40, 41, 42, 43 ]  - atom:   10    pair_distance: 8.06915356    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 44, 45, 46 ]  - atom:   11    pair_distance: 8.85269940    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 47, 48, 49 ]  - atom:   12    pair_distance: 8.85269940    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 50, 51, 52 ]  - atom:   13    pair_distance: 8.85269940    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 53, 54, 55, 56, 57, 58 ]  - atom:   14    pair_distance: 8.85269940    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  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: 10.24150290    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 65, 66, 67, 68, 69, 70 ]  - atom:   19    pair_distance: 1.23402912    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 71, 72, 73, 74, 75, 76 ]  - atom:   20    pair_distance: 3.84472045    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 77, 78, 79, 80, 81, 82 ]  - atom:   21    pair_distance: 3.84472045    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 83, 84, 85, 86, 87, 88 ]  - atom:   22    pair_distance: 3.84472045    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 89, 90, 91, 92, 93, 94 ]  - atom:   23    pair_distance: 3.84472045    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 95, 96, 97, 98, 99, 100 ]  - atom:   24    pair_distance: 6.42650530    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 101, 102, 103, 104, 105, 106 ]  - atom:   25    pair_distance: 3.84472045    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 107, 108, 109, 110, 111, 112 ]  - atom:   26    pair_distance: 6.42650530    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 113, 114, 115, 116, 117, 118 ]  - atom:   27    pair_distance: 3.84472045    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 119, 120, 121, 122, 123, 124 ]  - atom:   28    pair_distance: 6.83512444    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 125, 126, 127, 128, 129, 130 ]  - atom:   29    pair_distance: 7.74454477    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 131, 132, 133, 134, 135, 136 ]  - atom:   30    pair_distance: 7.74454477    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 137, 138, 139, 140, 141, 142 ]  - atom:   31    pair_distance: 7.74454477    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 143, 144, 145, 146, 147, 148 ]  - atom:   32    pair_distance: 7.74454477    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 149, 150, 151, 152, 153, 154 ]  - atom:   33    pair_distance: 9.30032626    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 155, 156, 157, 158, 159, 160 ]  - atom:   34    pair_distance: 7.74454477    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 161, 162, 163, 164, 165, 166 ]  - atom:   35    pair_distance: 9.30032626    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 167, 168, 169, 170, 171, 172 ]  - atom:   36    pair_distance: 7.74454477    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 173, 174, 175, 176, 177, 178 ]  - atom:   55    pair_distance: 3.83703681    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 179, 180, 181, 182, 183, 184 ]  - atom:   56    pair_distance: 5.28979196    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 185, 186, 187, 188, 189, 190 ]  - atom:   57    pair_distance: 5.28979196    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 191, 192, 193, 194, 195, 196 ]  - atom:   58    pair_distance: 6.42191143    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 197, 198, 199, 200, 201, 202 ]  - atom:   59    pair_distance: 6.42191143    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 203, 204, 205, 206, 207, 208 ]  - atom:   60    pair_distance: 5.28979196    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 209, 210, 211, 212, 213, 214 ]  - 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[  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6595, 6596, 6597, 6598, 6599, 6600 ]  - atom:   87    pair_distance: 6.69470764    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6601, 6602 ]  - atom:   89    pair_distance: 6.69470764    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6603, 6604 ]  - atom:   91    pair_distance: 0.00000000    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6605, 6606 ]  - atom:   92    pair_distance: 3.64129750    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6607, 6608, 6609, 6610, 6611, 6612 ]  - atom:   96    pair_distance: 6.30691228    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6613, 6614 ]  - atom:   98    pair_distance: 6.30691228    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6615, 6616 ]  - atom:  100    pair_distance: 8.06915356    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6617, 6618 ]  - atom:  101    pair_distance: 8.85269940    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6619, 6620, 6621, 6622, 6623, 6624 ]  - atom:  105    pair_distance: 10.24150290    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6625, 6626 ]  - atom:  107    pair_distance: 10.24150290    displacements:    - [  0.0056054881677563,  0.0000000000000000,  0.0082812138241410 ]    - [ -0.0056054881677563,  0.0000000000000000, -0.0082812138241410 ]    displacement_ids: [ 6627, 6628 ]  - atom:  109    pair_distance: 5.63461291    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6629, 6630, 6631, 6632 ]  - atom:  111    pair_distance: 7.63327961    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6633, 6634, 6635, 6636 ]  - atom:  113    pair_distance: 6.70879349    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6637, 6638, 6639, 6640 ]  - atom:  118    pair_distance: 3.53459473    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6641, 6642, 6643, 6644 ]  - atom:  120    pair_distance: 6.24591506    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6645, 6646, 6647, 6648 ]  - atom:  122    pair_distance: 5.07468299    displacements:    - [ -0.0050000000000000,  0.0086602540378444,  0.0000000000000000 ]    - [  0.0050000000000000, -0.0086602540378444,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 6649, 6650, 6651, 6652 ]displacement_pair_info:  number_of_singles: 16  number_of_pairs: 6636  duplicated_supercell_ids: # 0 means perfect supercell  - [ 1109, 71 ]  - [ 1865, 72 ]  - [ 1110, 449 ]  - [ 1866, 450 ]  - [ 2957, 179 ]  - [ 3713, 180 ]  - [ 2958, 557 ]  - [ 3714, 558 ]  - [ 4471, 847 ]  - [ 4639, 848 ]  - [ 4472, 1015 ]  - [ 4640, 1016 ]  - [ 4805, 287 ]  - [ 5561, 288 ]  - [ 6317, 291 ]  - [ 6485, 292 ]  - [ 4806, 665 ]  - [ 5562, 666 ]  - [ 6318, 669 ]  - [ 6486, 670 ]  - [ 4809, 893 ]  - [ 5565, 894 ]  - [ 6319, 895 ]  - [ 6487, 896 ]  - [ 4810, 1061 ]  - [ 5566, 1062 ]  - [ 6320, 1063 ]  - [ 6488, 1064 ]  - [ 3065, 1433 ]  - [ 3821, 1434 ]  - [ 3066, 2189 ]  - [ 3822, 2190 ]  - [ 4495, 2695 ]  - [ 4663, 2696 ]  - [ 4496, 2863 ]  - [ 4664, 2864 ]  - [ 4913, 1649 ]  - [ 5669, 1650 ]  - [ 6341, 1653 ]  - [ 6509, 1654 ]  - [ 4914, 2405 ]  - [ 5670, 2406 ]  - [ 6342, 2409 ]  - [ 6510, 2410 ]  - [ 4917, 2741 ]  - [ 5673, 2742 ]  - [ 6343, 2743 ]  - [ 6511, 2744 ]  - [ 4918, 2909 ]  - [ 5674, 2910 ]  - [ 6344, 2911 ]  - [ 6512, 2912 ]  - [ 5129, 3497 ]  - [ 5885, 3498 ]  - [ 6389, 3501 ]  - [ 6557, 3502 ]  - [ 5130, 4253 ]  - [ 5886, 4254 ]  - [ 6390, 4257 ]  - [ 6558, 4258 ]  - [ 5133, 4589 ]  - [ 5889, 4590 ]  - [ 6391, 4591 ]  - [ 6559, 4592 ]  - [ 5134, 4757 ]  - [ 5890, 4758 ]  - [ 6392, 4759 ]  - [ 6560, 4760 ]  - [ 1974, 0 ]  - [ 1218, 0 ]  - [ 1973, 0 ]  - [ 1217, 0 ]  - [ 4038, 0 ]  - [ 3282, 0 ]  - [ 4037, 0 ]  - [ 3281, 0 ]  - [ 6102, 0 ]  - [ 5346, 0 ]  - [ 6101, 0 ]  - [ 5345, 0 ]