# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/01f1ac11-0cda-4f32-bb4a-fb5ae1058fbc/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 Cs2LiLuCl6 / Fm-3m (225) / materials id 570379](https://mdr.nims.go.jp/datasets/458b8eb2-1bbf-4d0b-ab4b-456151c29c6a)

## 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,     5.136398870000000,     5.136398870000000 ] # a  - [     5.136398870000000,     0.000000000000000,     5.136398870000000 ] # b  - [     5.136398870000000,     5.136398870000000,     0.000000000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Cl # 5    coordinates: [  0.751320535010225,  0.751320535010225,  0.248679464989775 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.751320535010225,  0.248679464989775,  0.751320535010225 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.751320535010225,  0.248679464989775,  0.248679464989775 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.248679464989775,  0.751320535010225,  0.248679464989775 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.248679464989775,  0.751320535010225,  0.751320535010225 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.248679464989775,  0.248679464989775,  0.751320535010225 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.097344464994791,     0.097344464994791,     0.097344464994791 ] # a*  - [     0.097344464994791,    -0.097344464994791,     0.097344464994791 ] # b*  - [     0.097344464994791,     0.097344464994791,    -0.097344464994791 ] # c*unit_cell:  lattice:  - [    10.272797740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.272797740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.272797740000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Lu # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.751320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.251320535010225,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.248679464989775,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.500000000000000,  0.748679464989775,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.751320535010225,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.748679464989775 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.251320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.751320535010225,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.248679464989775,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.248679464989775,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 27    coordinates: [  0.751320535010225,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.248679464989775 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.251320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.251320535010225,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.748679464989775,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 32    coordinates: [  0.000000000000000,  0.748679464989775,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 33    coordinates: [  0.251320535010225,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.248679464989775 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.751320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.751320535010225,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.748679464989775,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.248679464989775,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 39    coordinates: [  0.251320535010225,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.748679464989775 ]    mass: 35.453000    reduced_to: 22supercell:  lattice:  - [    10.272797740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.272797740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.272797740000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Lu # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.751320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.251320535010225,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.248679464989775,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.500000000000000,  0.748679464989775,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.751320535010225,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.748679464989775 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.251320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.751320535010225,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.248679464989775,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.248679464989775,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 27    coordinates: [  0.751320535010225,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.248679464989775 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.251320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.251320535010225,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.748679464989775,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 32    coordinates: [  0.000000000000000,  0.748679464989775,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 33    coordinates: [  0.251320535010225,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.248679464989775 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.751320535010225 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.751320535010225,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.748679464989775,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.248679464989775,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 39    coordinates: [  0.251320535010225,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.748679464989775 ]    mass: 35.453000    reduced_to: 22nac:  born_effective_charge:  - # 1 (Cs)    - [  1.348103882000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.348103882000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.348103882000000 ]  - # 2 (Cs)    - [  1.348103882000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.348103882000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.348103882000000 ]  - # 3 (Li)    - [  1.405933051999998,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.405933051999998,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.405933051999998 ]  - # 4 (Lu)    - [  3.435981131999998,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.435981131999998,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.435981131999998 ]  - # 5 (Cl)    - [ -0.894136947999996,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.894136947999996,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.980787078000005 ]  - # 6 (Cl)    - [ -0.894136947999996,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.980787078000005,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.894136947999996 ]  - # 7 (Cl)    - [ -1.980787078000005,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.894136947999996,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.894136947999996 ]  - # 8 (Cl)    - [ -0.894136947999996,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.980787078000005,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.894136947999996 ]  - # 9 (Cl)    - [ -1.980787078000005,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.894136947999996,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.894136947999996 ]  - # 10 (Cl)    - [ -0.894136947999996,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.894136947999996,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.980787078000005 ]  dielectric_constant:    - [  3.072149730000004,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.072149730000004,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.072149730000004 ]  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: 5.13639887    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 13, 14, 15 ]  - atom:    3    pair_distance: 7.26396494    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 16, 17 ]  - atom:    5    pair_distance: 7.26396494    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    displacement_ids: [ 18, 19, 20 ]  - atom:    6    pair_distance: 8.89650381    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 21, 22 ]  - atom:    8    pair_distance: 5.13639887    displacements:    - [  0.0070710678118655,  0.0070710678118655,  0.0000000000000000 ]    - [ -0.0070710678118655, -0.0070710678118655,  0.0000000000000000 ]    displacement_ids: [ 23, 24 ]  - atom:    9    pair_distance: 4.44825191    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: [ 25, 26, 27, 28 ]  - atom:   11    pair_distance: 4.44825191    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: [ 29, 30, 31, 32 ]  - atom:   13    pair_distance: 4.44825191    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: [ 33, 34, 35, 36 ]  - atom:   15    pair_distance: 4.44825191    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: [ 37, 38, 39, 40 ]  - atom:   17    pair_distance: 3.63200781    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: [ 41, 42, 43, 44, 45, 46 ]  - atom:   18    pair_distance: 6.27970680    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - 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atom:   10    pair_distance: 7.70913078    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 689, 690 ]  - atom:   11    pair_distance: 2.58176502    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 691, 692 ]  - atom:   13    pair_distance: 2.55463385    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 693, 694 ]  - atom:   14    pair_distance: 5.74874804    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 695, 696 ]  - atom:   16    pair_distance: 7.70008706    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 697, 698 ]  - atom:   17    pair_distance: 0.00000000    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 699, 700 ]  - atom:   18    pair_distance: 6.29080743    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: 3.61279783    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: 5.13647052    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 709, 710 ]  - atom:   23    pair_distance: 7.26396494    displacements:    - [  0.0057735026918963,  0.0057735026918963,  0.0057735026918963 ]    - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ]    displacement_ids: [ 711, 712 ]  - atom:   24    pair_distance: 6.29080743    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:   28    pair_distance: 8.88086725    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 717, 718 ]  - atom:   30    pair_distance: 3.65116711    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: [ 719, 720, 721, 722 ]  - atom:   34    pair_distance: 5.10926769    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 723, 724 ]  - atom:   35    pair_distance: 7.26396494    displacements:    - [  0.0070710678118655,  0.0000000000000000,  0.0070710678118655 ]    - [ -0.0070710678118655,  0.0000000000000000, -0.0070710678118655 ]    displacement_ids: [ 725, 726 ]displacement_pair_info:  number_of_singles: 10  number_of_pairs: 716  duplicated_supercell_ids: # 0 means perfect supercell  - [ 153, 27 ]  - [ 201, 28 ]  - [ 154, 97 ]  - [ 202, 98 ]  - [ 249, 35 ]  - [ 297, 36 ]  - [ 250, 105 ]  - [ 298, 106 ]  - [ 343, 41 ]  - [ 487, 42 ]  - [ 631, 45 ]  - [ 679, 46 ]  - [ 344, 111 ]  - [ 488, 112 ]  - [ 632, 115 ]  - [ 680, 116 ]