# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/27f251e4-972c-4bb1-8386-398c044c2631/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 LiTl2GaF6 / Fm-3m (225) / materials id 989577](https://mdr.nims.go.jp/datasets/82a3f6e4-97b8-4114-b1fb-52141c205076)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.086272124999999,     4.086272124999999 ] # a  - [     4.086272124999999,     0.000000000000000,     4.086272124999999 ] # b  - [     4.086272124999999,     4.086272124999999,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Tl # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: F # 5    coordinates: [  0.264353214323562,  0.735646785676438,  0.735646785676438 ]    mass: 18.998403  - symbol: F # 6    coordinates: [  0.264353214323562,  0.264353214323562,  0.735646785676438 ]    mass: 18.998403  - symbol: F # 7    coordinates: [  0.735646785676438,  0.735646785676438,  0.264353214323562 ]    mass: 18.998403  - symbol: F # 8    coordinates: [  0.264353214323562,  0.735646785676438,  0.264353214323562 ]    mass: 18.998403  - symbol: F # 9    coordinates: [  0.735646785676438,  0.264353214323562,  0.735646785676438 ]    mass: 18.998403  - symbol: F # 10    coordinates: [  0.735646785676438,  0.264353214323562,  0.264353214323562 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.122360915941202,     0.122360915941202,     0.122360915941202 ] # a*  - [     0.122360915941202,    -0.122360915941202,     0.122360915941202 ] # b*  - [     0.122360915941202,     0.122360915941202,    -0.122360915941202 ] # c*unit_cell:  lattice:  - [     8.172544249999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.172544249999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.172544249999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Ga # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: F # 17    coordinates: [  0.735646785676438,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.764353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.735646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 20    coordinates: [  0.500000000000000,  0.764353214323562,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 21    coordinates: [  0.500000000000000,  0.235646785676438,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 22    coordinates: [  0.264353214323562,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 23    coordinates: [  0.735646785676438,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.264353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.235646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 26    coordinates: [  0.500000000000000,  0.264353214323562,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 27    coordinates: [  0.500000000000000,  0.735646785676438,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 28    coordinates: [  0.264353214323562,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 29    coordinates: [  0.235646785676438,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.264353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.235646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 32    coordinates: [  0.000000000000000,  0.764353214323562,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 33    coordinates: [  0.000000000000000,  0.235646785676438,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 34    coordinates: [  0.764353214323562,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 35    coordinates: [  0.235646785676438,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.764353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.735646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 38    coordinates: [  0.000000000000000,  0.264353214323562,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 39    coordinates: [  0.000000000000000,  0.735646785676438,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 40    coordinates: [  0.764353214323562,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22supercell:  lattice:  - [     8.172544249999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.172544249999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.172544249999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Ga # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: F # 17    coordinates: [  0.735646785676438,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.764353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.735646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 20    coordinates: [  0.500000000000000,  0.764353214323562,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 21    coordinates: [  0.500000000000000,  0.235646785676438,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 22    coordinates: [  0.264353214323562,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 23    coordinates: [  0.735646785676438,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.264353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.235646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 26    coordinates: [  0.500000000000000,  0.264353214323562,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 27    coordinates: [  0.500000000000000,  0.735646785676438,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 28    coordinates: [  0.264353214323562,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 29    coordinates: [  0.235646785676438,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.264353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.235646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 32    coordinates: [  0.000000000000000,  0.764353214323562,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 33    coordinates: [  0.000000000000000,  0.235646785676438,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 34    coordinates: [  0.764353214323562,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 35    coordinates: [  0.235646785676438,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.764353214323562 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.735646785676438 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 38    coordinates: [  0.000000000000000,  0.264353214323562,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 39    coordinates: [  0.000000000000000,  0.735646785676438,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 40    coordinates: [  0.764353214323562,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22nac:  born_effective_charge:  - # 1 (Li)    - [  1.301599070000005,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.301599070000005,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.301599070000005 ]  - # 2 (Tl)    - [  1.901474179999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.901474179999997,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.901474179999997 ]  - # 3 (Tl)    - [  1.901474179999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.901474179999997,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.901474179999997 ]  - # 4 (Ga)    - [  3.007106270000008,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.007106270000008,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.007106270000008 ]  - # 5 (F)    - [ -1.298567170000004,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.378629839999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.378629839999999 ]  - # 6 (F)    - [ -1.378629839999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.378629839999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.298567170000004 ]  - # 7 (F)    - [ -1.378629839999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.378629839999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.298567170000004 ]  - # 8 (F)    - [ -1.378629839999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.298567170000004,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.378629839999999 ]  - # 9 (F)    - [ -1.378629839999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.298567170000004,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.378629839999999 ]  - # 10 (F)    - [ -1.298567170000004,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.378629839999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.378629839999999 ]  dielectric_constant:    - [  3.253336270000002,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.253336270000002,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.253336270000002 ]  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: 5.77886146    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 13, 14 ]  - atom:    3    pair_distance: 5.77886146    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 15, 16 ]  - atom:    5    pair_distance: 3.53881547    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: [ 17, 18, 19, 20 ]  - atom:    9    pair_distance: 3.53881547    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: [ 21, 22, 23, 24 ]  - atom:   13    pair_distance: 4.08627212    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 25, 26 ]  - atom:   14    pair_distance: 7.07763093    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 27, 28 ]  - atom:   15    pair_distance: 4.08627212    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 29, 30 ]  - atom:   17    pair_distance: 2.16043834    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 31, 32 ]  - atom:   18    pair_distance: 4.51735051    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: [ 33, 34, 35, 36 ]  - atom:   19    pair_distance: 2.16043834    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: [ 37, 38, 39, 40 ]  - 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[ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 699, 700 ]  - atom:   18    pair_distance: 2.72354026    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: [ 701, 702, 703, 704 ]  - atom:   19    pair_distance: 3.05532120    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: [ 705, 706, 707, 708 ]  - atom:   22    pair_distance: 3.85166757    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 709, 710 ]  - atom:   23    pair_distance: 5.77886146    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 711, 712 ]  - atom:   24    pair_distance: 5.00738949    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: [ 713, 714, 715, 716 ]  - atom:   25    pair_distance: 5.00738949    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: [ 717, 718, 719, 720 ]  - atom:   28    pair_distance: 6.94482417    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 721, 722 ]  - atom:   29    pair_distance: 5.77886146    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 723, 724 ]  - atom:   34    pair_distance: 4.09300124    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 725, 726 ]displacement_pair_info:  number_of_singles: 10  number_of_pairs: 716  duplicated_supercell_ids: # 0 means perfect supercell  - [ 109, 19 ]  - [ 179, 20 ]  - [ 110, 67 ]  - [ 180, 68 ]  - [ 255, 131 ]  - [ 303, 132 ]  - [ 256, 201 ]  - [ 304, 202 ]  - [ 359, 137 ]  - [ 503, 138 ]  - [ 639, 139 ]  - [ 687, 140 ]  - [ 360, 207 ]  - [ 504, 208 ]  - [ 640, 209 ]  - [ 688, 210 ]  - [ 546, 0 ]  - [ 402, 0 ]  - [ 545, 0 ]  - [ 401, 0 ]