# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/258063f4-48db-4a19-8fca-90c6b674bbfd/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 Mg3NF3 / Pm-3m (221) / materials id 7604](https://mdr.nims.go.jp/datasets/17e1850a-fe5b-4f51-80cb-729fb8b1f684)

## 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:  - [     4.218300840000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.218300840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.218300840000001 ] # c  points:  - symbol: N # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: F # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.237062276478128,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.237062276478128,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.237062276478128 ] # c*unit_cell:  lattice:  - [     4.218300840000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.218300840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.218300840000001 ] # c  points:  - symbol: N # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: F # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 7supercell:  lattice:  - [     8.436601680000003,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.436601680000003,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.436601680000003 ] # c  points:  - symbol: N # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: F # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 41  - symbol: Mg # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49nac:  born_effective_charge:  - # 1 (N)    - [ -1.947751630000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.947751630000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.947751630000000 ]  - # 2 (F)    - [ -1.603017380000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.614669650000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.603017380000000 ]  - # 3 (F)    - [ -1.603017380000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.603017380000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.614669650000001 ]  - # 4 (F)    - [ -0.614669650000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.603017380000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.603017380000000 ]  - # 5 (Mg)    - [  1.798701280000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.171053479999998,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.798701280000001 ]  - # 6 (Mg)    - [  1.798701280000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.798701280000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.171053479999998 ]  - # 7 (Mg)    - [  2.171053479999998,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.798701280000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.798701280000001 ]  dielectric_constant:    - [  2.822210740000001,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.822210740000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.822210740000001 ]  unit_conversion_factor: 14.399652displacement_pairs:- atom:    1  displacement:    [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 11, 12 ]  - atom:    2    pair_distance: 4.21830084    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 13, 14 ]  - atom:    3    pair_distance: 4.21830084    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 15, 16 ]  - atom:    4    pair_distance: 5.96557826    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 17, 18 ]  - atom:    7    pair_distance: 5.96557826    displacements:    - 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[  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 27, 28, 29, 30 ]  - atom:   11    pair_distance: 5.16634232    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: [ 31, 32, 33, 34 ]  - atom:   12    pair_distance: 5.16634232    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: [ 35, 36, 37, 38 ]  - atom:   25    pair_distance: 2.98278913    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: [ 39, 40, 41, 42 ]  - atom:   26    pair_distance: 5.16634232    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: [ 43, 44, 45, 46 ]  - atom:   33    pair_distance: 2.10915042    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: [ 47, 48, 49, 50 ]  - atom:   34    pair_distance: 4.71620371    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: [ 51, 52, 53, 54 ]  - atom:   37    pair_distance: 4.71620371    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:   38    pair_distance: 6.32745126    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:   49    pair_distance: 2.10915042    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 63, 64 ]  - atom:   50    pair_distance: 2.10915042    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 65, 66 ]  - atom:   51    pair_distance: 4.71620371    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 67, 68 ]  - atom:   52    pair_distance: 4.71620371    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 69, 70 ]  - atom:   55    pair_distance: 6.32745126    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 71, 72 ]  - atom:   56    pair_distance: 6.32745126    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 73, 74 ]- atom:    1  displacement:    [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 2  paired_with:  - atom:    1    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 75, 76 ]  - atom:    2    pair_distance: 4.21830084    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 77, 78 ]  - 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atom:    9    pair_distance: 3.65315569    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 ]    displacement_ids: [ 687, 688, 689, 690 ]  - atom:   11    pair_distance: 3.65315569    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 ]    displacement_ids: [ 691, 692, 693, 694 ]  - atom:   17    pair_distance: 2.10915042    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: [ 695, 696, 697, 698 ]  - atom:   19    pair_distance: 4.71620371    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: [ 699, 700, 701, 702 ]  - atom:   21    pair_distance: 4.71620371    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: [ 703, 704, 705, 706 ]  - atom:   23    pair_distance: 6.32745126    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: [ 707, 708, 709, 710 ]  - atom:   33    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 711, 712 ]  - atom:   34    pair_distance: 4.21830084    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 713, 714 ]  - atom:   35    pair_distance: 4.21830084    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 715, 716 ]  - atom:   36    pair_distance: 5.96557826    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 717, 718 ]  - atom:   38    pair_distance: 5.96557826    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 719, 720 ]  - atom:   40    pair_distance: 7.30631138    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 721, 722 ]  - atom:   41    pair_distance: 2.98278913    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: [ 723, 724, 725, 726 ]  - atom:   42    pair_distance: 5.16634232    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: [ 727, 728, 729, 730 ]  - atom:   43    pair_distance: 2.98278913    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: [ 731, 732, 733, 734 ]  - atom:   44    pair_distance: 5.16634232    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: [ 735, 736, 737, 738 ]- atom:   33  displacement:    [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  displacement_id: 10  paired_with:  - atom:    1    pair_distance: 2.10915042    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 739, 740 ]  - atom:    2    pair_distance: 4.71620371    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 741, 742 ]  - atom:    3    pair_distance: 2.10915042    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 743, 744 ]  - atom:    4    pair_distance: 4.71620371    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 745, 746 ]  - atom:    6    pair_distance: 6.32745126    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 747, 748 ]  - atom:    8    pair_distance: 6.32745126    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 749, 750 ]  - atom:    9    pair_distance: 3.65315569    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 ]    displacement_ids: [ 751, 752, 753, 754 ]  - atom:   11    pair_distance: 3.65315569    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 ]    displacement_ids: [ 755, 756, 757, 758 ]  - atom:   17    pair_distance: 2.10915042    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: [ 759, 760, 761, 762 ]  - atom:   19    pair_distance: 4.71620371    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: [ 763, 764, 765, 766 ]  - atom:   21    pair_distance: 4.71620371    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: [ 767, 768, 769, 770 ]  - atom:   23    pair_distance: 6.32745126    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: [ 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: 4.21830084    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 777, 778 ]  - atom:   35    pair_distance: 4.21830084    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 779, 780 ]  - atom:   36    pair_distance: 5.96557826    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 781, 782 ]  - atom:   38    pair_distance: 5.96557826    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 783, 784 ]  - atom:   40    pair_distance: 7.30631138    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 785, 786 ]  - atom:   41    pair_distance: 2.98278913    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: [ 787, 788, 789, 790 ]  - atom:   42    pair_distance: 5.16634232    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: [ 791, 792, 793, 794 ]  - atom:   43    pair_distance: 2.98278913    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: [ 795, 796, 797, 798 ]  - atom:   44    pair_distance: 5.16634232    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: [ 799, 800, 801, 802 ]displacement_pair_info:  number_of_singles: 10  number_of_pairs: 792  duplicated_supercell_ids: # 0 means perfect supercell  - [ 483, 199 ]  - [ 587, 200 ]  - [ 687, 201 ]  - [ 751, 202 ]  - [ 484, 303 ]  - [ 588, 304 ]  - [ 688, 305 ]  - [ 752, 306 ]  - [ 485, 383 ]  - [ 589, 384 ]  - [ 689, 385 ]  - [ 753, 386 ]  - [ 486, 443 ]  - [ 590, 444 ]  - [ 690, 445 ]  - [ 754, 446 ]