# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/76839ae6-fd6f-48d9-8248-56892ce1739f/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 Y3BrO4 / Cmcm (63) / materials id 560029](https://mdr.nims.go.jp/datasets/7a64a7a6-ea5a-4674-8abb-fe3f62569658)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.016002555000000,    -5.818283390000000,     0.000000000000000 ] # a  - [     2.016002555000000,     5.818283390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538743309999999 ] # c  points:  - symbol: Y # 1    coordinates: [  0.314894021176944,  0.685105978823056,  0.102780321530393 ]    mass: 88.905850  - symbol: Y # 2    coordinates: [  0.685105978823056,  0.314894021176944,  0.897219678469607 ]    mass: 88.905850  - symbol: Y # 3    coordinates: [  0.685105978823056,  0.314894021176944,  0.602780321530393 ]    mass: 88.905850  - 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symbol: O # 95    coordinates: [  0.500000000000000,  0.769827901501787,  0.089531512110841 ]    mass: 15.999400    reduced_to: 70  - symbol: O # 96    coordinates: [  0.833333333333333,  0.769827901501787,  0.089531512110841 ]    mass: 15.999400    reduced_to: 70nac:  born_effective_charge:  - # 1 (Y)    - [  3.747270170000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.362126250000001, -0.187816530000000 ]    - [  0.000000000000000, -0.096230180000000,  4.040118339999999 ]  - # 2 (Y)    - [  3.747270170000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.362126250000001, -0.187816530000000 ]    - [  0.000000000000000, -0.096230180000000,  4.040118339999999 ]  - # 3 (Y)    - [  3.747270170000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.362126250000001,  0.187816530000000 ]    - [  0.000000000000000,  0.096230180000000,  4.040118339999999 ]  - # 4 (Y)    - [  3.747270170000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.362126250000001,  0.187816530000000 ]    - [  0.000000000000000,  0.096230180000000,  4.040118339999999 ]  - # 5 (Y)    - [  3.771726700000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.929100689999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.524659360000000 ]  - # 6 (Y)    - [  3.771726700000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.929100689999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.524659360000000 ]  - # 7 (Br)    - [ -1.572072030000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.347645130000000, -0.195328470000000 ]    - [  0.000000000000000, -0.241450790000000, -1.011429760000001 ]  - # 8 (Br)    - [ -1.572072030000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.347645130000000,  0.195328470000000 ]    - [  0.000000000000000,  0.241450790000000, -1.011429760000001 ]  - # 9 (O)    - [ -2.786831550000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.983858070000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.463350810000001 ]  - # 10 (O)    - [ -2.830746960000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.983725260000000,  0.144412560000000 ]    - [  0.000000000000000,  0.157323900000000, -2.631434750000000 ]  - # 11 (O)    - [ -2.830746960000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.983725260000000, -0.144412560000000 ]    - [  0.000000000000000, -0.157323900000000, -2.631434750000000 ]  - # 12 (O)    - [ -2.786831550000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.983858070000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.463350810000001 ]  - # 13 (O)    - [ -2.830746960000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.983725260000000,  0.144412560000000 ]    - [  0.000000000000000,  0.157323900000000, -2.631434750000000 ]  - # 14 (O)    - [ -1.245869540000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.354399470000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.867245970000000 ]  - # 15 (O)    - [ -1.245869540000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.354399470000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -2.867245970000000 ]  - # 16 (O)    - [ -2.830746960000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.983725260000000, -0.144412560000000 ]    - [  0.000000000000000, -0.157323900000000, -2.631434750000000 ]  dielectric_constant:    - [  4.178863920000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.074016590000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.147311820000000 ]  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: [ 37, 38, 39, 40, 41, 42 ]  - atom:    2    pair_distance: 4.03200511    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:    3    pair_distance: 4.03200511    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:    4    pair_distance: 3.45994190    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:    5    pair_distance: 3.45994190    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:    6    pair_distance: 6.66973225    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:    7    pair_distance: 6.29530643    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:    8    pair_distance: 6.29530643    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:    9    pair_distance: 8.49382208    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:   10    pair_distance: 3.39746016    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:   11    pair_distance: 5.27255164    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:   12    pair_distance: 5.27255164    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:   13    pair_distance: 3.48646335    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:   14    pair_distance: 3.48646335    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:   15    pair_distance: 6.68352879    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:   16    pair_distance: 4.14306302    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:   17    pair_distance: 5.78117950    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:   18    pair_distance: 5.78117950    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:   19    pair_distance: 6.15765279    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:   20    pair_distance: 6.15765279    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:   21    pair_distance: 8.39230709    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:   22    pair_distance: 4.91780389    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: [ 163, 164, 165, 166, 167, 168 ]  - atom:   23    pair_distance: 6.35939151    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: [ 169, 170, 171, 172, 173, 174 ]  - atom:   24    pair_distance: 6.35939151    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: [ 175, 176, 177, 178, 179, 180 ]  - atom:   25    pair_distance: 7.20031112    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: [ 181, 182, 183, 184, 185, 186 ]  - atom:   26    pair_distance: 8.25236605    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: [ 187, 188, 189, 190, 191, 192 ]  - atom:   27    pair_distance: 8.25236605    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: [ 193, 194, 195, 196, 197, 198 ]  - atom:   28    pair_distance: 7.03273940    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: [ 199, 200, 201, 202, 203, 204 ]  - atom:   29    pair_distance: 7.03273940    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: [ 205, 206, 207, 208, 209, 210 ]  - atom:   30    pair_distance: 9.05392478    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: [ 211, 212, 213, 214, 215, 216 ]  - 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[  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11543, 11544, 11545, 11546 ]  - atom:   65    pair_distance: 4.03200511    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: [ 11547, 11548, 11549, 11550, 11551, 11552 ]  - atom:   67    pair_distance: 7.46275750    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: [ 11553, 11554, 11555, 11556, 11557, 11558 ]  - atom:   69    pair_distance: 9.39185179    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11559, 11560, 11561, 11562 ]  - atom:   70    pair_distance: 3.62213027    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: [ 11563, 11564, 11565, 11566, 11567, 11568 ]  - atom:   72    pair_distance: 6.75529112    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11569, 11570, 11571, 11572 ]  - atom:   73    pair_distance: 3.61681133    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: [ 11573, 11574, 11575, 11576, 11577, 11578 ]  - atom:   75    pair_distance: 6.75244064    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11579, 11580, 11581, 11582 ]  - atom:   76    pair_distance: 5.88917545    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: [ 11583, 11584, 11585, 11586, 11587, 11588 ]  - atom:   78    pair_distance: 8.19734823    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11589, 11590, 11591, 11592 ]  - atom:   79    pair_distance: 5.88917545    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: [ 11593, 11594, 11595, 11596, 11597, 11598 ]  - atom:   81    pair_distance: 8.19734823    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11599, 11600, 11601, 11602 ]  - atom:   82    pair_distance: 7.22604549    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11603, 11604, 11605, 11606 ]  - atom:   83    pair_distance: 8.27482922    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: [ 11607, 11608, 11609, 11610, 11611, 11612 ]  - atom:   85    pair_distance: 3.91206311    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11613, 11614, 11615, 11616 ]  - atom:   86    pair_distance: 5.61794473    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: [ 11617, 11618, 11619, 11620, 11621, 11622 ]  - atom:   88    pair_distance: 6.15765279    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: [ 11623, 11624, 11625, 11626, 11627, 11628 ]  - atom:   90    pair_distance: 8.39230709    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11629, 11630, 11631, 11632 ]  - atom:   91    pair_distance: 5.97019215    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11633, 11634, 11635, 11636 ]  - atom:   92    pair_distance: 7.20418347    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: [ 11637, 11638, 11639, 11640, 11641, 11642 ]  - atom:   94    pair_distance: 3.91206311    displacements:    - [  0.0072066090991177,  0.0069328771294834,  0.0000000000000000 ]    - [ -0.0072066090991177, -0.0069328771294834,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 11643, 11644, 11645, 11646 ]  - atom:   95    pair_distance: 5.61794473    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: [ 11647, 11648, 11649, 11650, 11651, 11652 ]displacement_pair_info:  number_of_singles: 36  number_of_pairs: 11616  duplicated_supercell_ids: # 0 means perfect supercell  - [ 2469, 109 ]  - [ 2793, 110 ]  - [ 3117, 111 ]  - [ 3289, 112 ]  - [ 3461, 113 ]  - [ 3781, 114 ]  - [ 2470, 685 ]  - [ 2794, 686 ]  - [ 3118, 687 ]  - [ 3290, 688 ]  - [ 3462, 689 ]  - [ 3782, 690 ]  - [ 2471, 1229 ]  - [ 2795, 1230 ]  - [ 3119, 1231 ]  - [ 3291, 1232 ]  - [ 3463, 1233 ]  - [ 3783, 1234 ]  - [ 2472, 1549 ]  - [ 2796, 1550 ]  - [ 3120, 1551 ]  - [ 3292, 1552 ]  - [ 3464, 1553 ]  - [ 3784, 1554 ]  - [ 2473, 1869 ]  - [ 2797, 1870 ]  - [ 3121, 1871 ]  - [ 3293, 1872 ]  - [ 3465, 1873 ]  - [ 3785, 1874 ]  - [ 2474, 2189 ]  - [ 2798, 2190 ]  - [ 3122, 2191 ]  - [ 3294, 2192 ]  - [ 3466, 2193 ]  - [ 3786, 2194 ]  - [ 4101, 253 ]  - [ 4389, 254 ]  - [ 4677, 255 ]  - [ 4997, 256 ]  - [ 5317, 257 ]  - [ 5637, 258 ]  - [ 4102, 829 ]  - [ 4390, 830 ]  - [ 4678, 831 ]  - [ 4998, 832 ]  - [ 5318, 833 ]  - [ 5638, 834 ]  - [ 4103, 1309 ]  - [ 4391, 1310 ]  - [ 4679, 1311 ]  - [ 4999, 1312 ]  - [ 5319, 1313 ]  - [ 5639, 1314 ]  - [ 4104, 1629 ]  - [ 4392, 1630 ]  - [ 4680, 1631 ]  - [ 5000, 1632 ]  - [ 5320, 1633 ]  - [ 5640, 1634 ]  - [ 4105, 1949 ]  - [ 4393, 1950 ]  - [ 4681, 1951 ]  - [ 5001, 1952 ]  - [ 5321, 1953 ]  - [ 5641, 1954 ]  - [ 4106, 2269 ]  - [ 4394, 2270 ]  - [ 4682, 2271 ]  - [ 5002, 2272 ]  - [ 5322, 2273 ]  - [ 5642, 2274 ]  - [ 5957, 325 ]  - [ 6281, 326 ]  - [ 5958, 901 ]  - [ 6282, 902 ]  - [ 6951, 1991 ]  - [ 7271, 1992 ]  - [ 6952, 2311 ]  - [ 7272, 2312 ]  - [ 7589, 343 ]  - [ 8165, 344 ]  - [ 7590, 919 ]  - [ 8166, 920 ]  - [ 9383, 2001 ]  - [ 9703, 2002 ]  - [ 9384, 2321 ]  - [ 9704, 2322 ]  - [ 10021, 415 ]  - [ 10345, 416 ]  - [ 10022, 991 ]  - [ 10346, 992 ]  - [ 11015, 2041 ]  - [ 11335, 2042 ]  - [ 11016, 2361 ]  - [ 11336, 2362 ]  - [ 4173, 2589 ]  - [ 4461, 2590 ]  - [ 4174, 2913 ]  - [ 4462, 2914 ]  - [ 5359, 3583 ]  - [ 5679, 3584 ]  - [ 5360, 3903 ]  - [ 5680, 3904 ]  - [ 6627, 3203 ]  - [ 6799, 3204 ]  - [ 6628, 3375 ]  - [ 6800, 3376 ]  - [ 6993, 3625 ]  - [ 7313, 3626 ]  - [ 6994, 3945 ]  - [ 7314, 3946 ]  - [ 7661, 2637 ]  - [ 8237, 2638 ]  - [ 8781, 2639 ]  - [ 9101, 2640 ]  - [ 9421, 2641 ]  - [ 9741, 2642 ]  - [ 7662, 2961 ]  - [ 8238, 2962 ]  - [ 8782, 2963 ]  - [ 9102, 2964 ]  - [ 9422, 2965 ]  - [ 9742, 2966 ]  - [ 7663, 3207 ]  - [ 8239, 3208 ]  - [ 8783, 3209 ]  - [ 9103, 3210 ]  - [ 9423, 3211 ]  - [ 9743, 3212 ]  - [ 7664, 3379 ]  - [ 8240, 3380 ]  - [ 8784, 3381 ]  - [ 9104, 3382 ]  - [ 9424, 3383 ]  - [ 9744, 3384 ]  - [ 7665, 3631 ]  - [ 8241, 3632 ]  - [ 8785, 3633 ]  - [ 9105, 3634 ]  - [ 9425, 3635 ]  - [ 9745, 3636 ]  - [ 7666, 3951 ]  - [ 8242, 3952 ]  - [ 8786, 3953 ]  - [ 9106, 3954 ]  - [ 9426, 3955 ]  - [ 9746, 3956 ]  - [ 10691, 3235 ]  - [ 10863, 3236 ]  - [ 10692, 3407 ]  - [ 10864, 3408 ]  - [ 11057, 3675 ]  - [ 11377, 3676 ]  - [ 11058, 3995 ]  - [ 11378, 3996 ]  - [ 6077, 4245 ]  - [ 6401, 4246 ]  - [ 6669, 4247 ]  - [ 6841, 4248 ]  - [ 7069, 4249 ]  - [ 7389, 4250 ]  - [ 6078, 4533 ]  - [ 6402, 4534 ]  - [ 6670, 4535 ]  - [ 6842, 4536 ]  - [ 7070, 4537 ]  - [ 7390, 4538 ]  - [ 6079, 4837 ]  - [ 6403, 4838 ]  - [ 6671, 4839 ]  - [ 6843, 4840 ]  - [ 7071, 4841 ]  - [ 7391, 4842 ]  - [ 6080, 5157 ]  - [ 6404, 5158 ]  - [ 6672, 5159 ]  - [ 6844, 5160 ]  - [ 7072, 5161 ]  - [ 7392, 5162 ]  - [ 6081, 5477 ]  - [ 6405, 5478 ]  - [ 6673, 5479 ]  - [ 6845, 5480 ]  - [ 7073, 5481 ]  - [ 7393, 5482 ]  - [ 6082, 5797 ]  - [ 6406, 5798 ]  - [ 6674, 5799 ]  - [ 6846, 5800 ]  - [ 7074, 5801 ]  - [ 7394, 5802 ]  - [ 7805, 4263 ]  - [ 8381, 4264 ]  - [ 8861, 4265 ]  - [ 9181, 4266 ]  - [ 9501, 4267 ]  - [ 9821, 4268 ]  - [ 7806, 4551 ]  - [ 8382, 4552 ]  - [ 8862, 4553 ]  - [ 9182, 4554 ]  - [ 9502, 4555 ]  - [ 9822, 4556 ]  - [ 7807, 4847 ]  - [ 8383, 4848 ]  - [ 8863, 4849 ]  - [ 9183, 4850 ]  - [ 9503, 4851 ]  - [ 9823, 4852 ]  - [ 7808, 5167 ]  - [ 8384, 5168 ]  - [ 8864, 5169 ]  - [ 9184, 5170 ]  - [ 9504, 5171 ]  - [ 9824, 5172 ]  - [ 7809, 5487 ]  - [ 8385, 5488 ]  - [ 8865, 5489 ]  - [ 9185, 5490 ]  - [ 9505, 5491 ]  - [ 9825, 5492 ]  - [ 7810, 5807 ]  - [ 8386, 5808 ]  - [ 8866, 5809 ]  - [ 9186, 5810 ]  - [ 9506, 5811 ]  - [ 9826, 5812 ]  - [ 10141, 4335 ]  - [ 10465, 4336 ]  - [ 10733, 4337 ]  - [ 10905, 4338 ]  - [ 11133, 4339 ]  - [ 11453, 4340 ]  - [ 10142, 4623 ]  - [ 10466, 4624 ]  - [ 10734, 4625 ]  - [ 10906, 4626 ]  - [ 11134, 4627 ]  - [ 11454, 4628 ]  - [ 10143, 4887 ]  - [ 10467, 4888 ]  - [ 10735, 4889 ]  - [ 10907, 4890 ]  - [ 11135, 4891 ]  - [ 11455, 4892 ]  - [ 10144, 5207 ]  - [ 10468, 5208 ]  - [ 10736, 5209 ]  - [ 10908, 5210 ]  - [ 11136, 5211 ]  - [ 11456, 5212 ]  - [ 10145, 5527 ]  - [ 10469, 5528 ]  - [ 10737, 5529 ]  - [ 10909, 5530 ]  - [ 11137, 5531 ]  - [ 11457, 5532 ]  - [ 10146, 5847 ]  - [ 10470, 5848 ]  - [ 10738, 5849 ]  - [ 10910, 5850 ]  - [ 11138, 5851 ]  - [ 11458, 5852 ]  - [ 7877, 6125 ]  - [ 8453, 6126 ]  - [ 7878, 6449 ]  - [ 8454, 6450 ]  - [ 9543, 7121 ]  - [ 9863, 7122 ]  - [ 9544, 7441 ]  - [ 9864, 7442 ]  - [ 11175, 7161 ]  - [ 11495, 7162 ]  - [ 11176, 7481 ]  - [ 11496, 7482 ]  - [ 10189, 7967 ]  - [ 10513, 7968 ]  - [ 10190, 8543 ]  - [ 10514, 8544 ]  - [ 11185, 9593 ]  - [ 11505, 9594 ]  - [ 11186, 9913 ]  - [ 11506, 9914 ]  - [ 614, 0 ]  - [ 38, 0 ]  - [ 613, 0 ]  - [ 37, 0 ]  - [ 2152, 0 ]  - [ 1832, 0 ]  - [ 2151, 0 ]  - [ 1831, 0 ]  - [ 3824, 0 ]  - [ 3504, 0 ]  - [ 3823, 0 ]  - [ 3503, 0 ]  - [ 5760, 0 ]  - [ 5440, 0 ]  - [ 5759, 0 ]  - [ 5439, 0 ]  - [ 7432, 0 ]  - [ 7112, 0 ]  - [ 7431, 0 ]  - [ 7111, 0 ]  - [ 8472, 0 ]  - [ 7896, 0 ]  - [ 8471, 0 ]  - [ 7895, 0 ]  - [ 9874, 0 ]  - [ 9554, 0 ]  - [ 9873, 0 ]  - [ 9553, 0 ]  - [ 11546, 0 ]  - [ 11226, 0 ]  - [ 11545, 0 ]  - [ 11225, 0 ]