# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/240d4d82-1532-4bec-8db6-e6b03ae63398/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 Ca3AsBr3 / Pm-3m (221) / materials id 27294](https://mdr.nims.go.jp/datasets/f77b017e-6954-42d2-8a02-fe7569d2f167)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.854779850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.854779850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.854779850000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: As # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: Br # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.170800615158912,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.170800615158912,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.170800615158912 ] # c*unit_cell:  lattice:  - [     5.854779850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.854779850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.854779850000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: As # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 7supercell:  lattice:  - [    11.709559700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.709559700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.709559700000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: As # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 49nac:  born_effective_charge:  - # 1 (Ca)    - [  3.181111060000003,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.296772390000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.296772390000000 ]  - # 2 (Ca)    - [  2.296772390000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.181111060000003,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.296772390000000 ]  - # 3 (Ca)    - [  2.296772390000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.296772390000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.181111060000003 ]  - # 4 (As)    - [ -3.501727799999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -3.501727799999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -3.501727799999999 ]  - # 5 (Br)    - [ -0.349502820000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.961712610000002,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.961712610000002 ]  - # 6 (Br)    - [ -1.961712610000002,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.349502820000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.961712610000002 ]  - # 7 (Br)    - [ -1.961712610000002,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.961712610000002,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.349502820000000 ]  dielectric_constant:    - [  6.064242299999996,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  6.064242299999996,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.064242299999996 ]  unit_conversion_factor: 14.399652displacement_pairs:- atom:    1  displacement:    [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  displacement_id: 1  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 11, 12 ]  - atom:    2    pair_distance: 5.85477985    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 13, 14 ]  - atom:    3    pair_distance: 5.85477985    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 15, 16 ]  - atom:    4    pair_distance: 8.27990907    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 17, 18 ]  - atom:    5    pair_distance: 5.85477985    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 19, 20 ]  - atom:    6    pair_distance: 8.27990907    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 21, 22 ]  - atom:    7    pair_distance: 8.27990907    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 23, 24 ]  - atom:    8    pair_distance: 10.14077617    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 25, 26 ]  - atom:    9    pair_distance: 4.13995453    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 27, 28, 29, 30 ]  - atom:   11    pair_distance: 4.13995453    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 31, 32, 33, 34 ]  - atom:   13    pair_distance: 7.17061159    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 35, 36, 37, 38 ]  - atom:   15    pair_distance: 7.17061159    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 39, 40, 41, 42 ]  - atom:   17    pair_distance: 4.13995453    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:   19    pair_distance: 7.17061159    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:   25    pair_distance: 2.92738992    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 55, 56, 57, 58 ]  - atom:   27    pair_distance: 6.54584287    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 59, 60, 61, 62 ]  - atom:   29    pair_distance: 6.54584287    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 63, 64, 65, 66 ]  - atom:   31    pair_distance: 8.78216977    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 67, 68, 69, 70 ]  - atom:   33    pair_distance: 5.07038808    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: [ 71, 72, 73, 74, 75, 76 ]  - atom:   35    pair_distance: 5.07038808    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: [ 77, 78, 79, 80, 81, 82 ]  - atom:   41    pair_distance: 2.92738992    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - 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atom:   44    pair_distance: 8.78216977    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: [ 95, 96, 97, 98 ]  - atom:   49    pair_distance: 2.92738992    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 99, 100 ]  - atom:   50    pair_distance: 6.54584287    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 101, 102 ]  - atom:   51    pair_distance: 2.92738992    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 103, 104 ]  - 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atom:   49    pair_distance: 4.13995453    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: [ 671, 672, 673, 674, 675, 676 ]  - atom:   51    pair_distance: 7.17061159    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: [ 677, 678, 679, 680, 681, 682 ]- atom:   33  displacement:    [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 9  paired_with:  - atom:    1    pair_distance: 5.07038808    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 683, 684, 685, 686 ]  - atom:    2    pair_distance: 5.07038808    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 687, 688, 689, 690 ]  - atom:    9    pair_distance: 2.92738992    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: [ 691, 692, 693, 694 ]  - atom:   10    pair_distance: 6.54584287    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: [ 695, 696, 697, 698 ]  - atom:   11    pair_distance: 6.54584287    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: [ 699, 700, 701, 702 ]  - atom:   12    pair_distance: 8.78216977    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: [ 703, 704, 705, 706 ]  - atom:   25    pair_distance: 4.13995453    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 707, 708, 709, 710 ]  - atom:   26    pair_distance: 7.17061159    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 711, 712, 713, 714 ]  - atom:   33    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 715, 716 ]  - atom:   34    pair_distance: 5.85477985    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 717, 718 ]  - atom:   35    pair_distance: 5.85477985    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 719, 720 ]  - atom:   36    pair_distance: 8.27990907    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 721, 722 ]  - atom:   39    pair_distance: 8.27990907    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 723, 724 ]  - atom:   40    pair_distance: 10.14077617    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 725, 726 ]  - atom:   41    pair_distance: 4.13995453    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 727, 728, 729, 730 ]  - atom:   42    pair_distance: 4.13995453    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 731, 732, 733, 734 ]  - atom:   45    pair_distance: 7.17061159    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 735, 736, 737, 738 ]  - atom:   46    pair_distance: 7.17061159    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 739, 740, 741, 742 ]- atom:   33  displacement:    [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 10  paired_with:  - atom:    1    pair_distance: 5.07038808    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 743, 744, 745, 746 ]  - atom:    2    pair_distance: 5.07038808    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 747, 748, 749, 750 ]  - atom:    9    pair_distance: 2.92738992    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: [ 751, 752, 753, 754 ]  - atom:   10    pair_distance: 6.54584287    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: [ 755, 756, 757, 758 ]  - atom:   11    pair_distance: 6.54584287    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: [ 759, 760, 761, 762 ]  - atom:   12    pair_distance: 8.78216977    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: [ 763, 764, 765, 766 ]  - atom:   25    pair_distance: 4.13995453    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 767, 768, 769, 770 ]  - atom:   26    pair_distance: 7.17061159    displacements:    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    displacement_ids: [ 771, 772, 773, 774 ]  - atom:   33    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 775, 776 ]  - atom:   34    pair_distance: 5.85477985    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 777, 778 ]  - atom:   35    pair_distance: 5.85477985    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 779, 780 ]  - atom:   36    pair_distance: 8.27990907    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 781, 782 ]  - atom:   39    pair_distance: 8.27990907    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 783, 784 ]  - atom:   40    pair_distance: 10.14077617    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 785, 786 ]  - atom:   41    pair_distance: 4.13995453    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 787, 788, 789, 790 ]  - atom:   42    pair_distance: 4.13995453    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 791, 792, 793, 794 ]  - atom:   45    pair_distance: 7.17061159    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 795, 796, 797, 798 ]  - atom:   46    pair_distance: 7.17061159    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 799, 800, 801, 802 ]displacement_pair_info:  number_of_singles: 10  number_of_pairs: 792  duplicated_supercell_ids: # 0 means perfect supercell  - [ 683, 71 ]  - [ 743, 72 ]  - [ 477, 73 ]  - [ 581, 74 ]  - [ 684, 175 ]  - [ 744, 176 ]  - [ 478, 177 ]  - [ 582, 178 ]  - [ 475, 259 ]  - [ 579, 260 ]  - [ 685, 261 ]  - [ 745, 262 ]  - [ 476, 323 ]  - [ 580, 324 ]  - [ 686, 325 ]  - [ 746, 326 ]  - [ 709, 389 ]  - [ 769, 390 ]  - [ 710, 453 ]  - [ 770, 454 ]