# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5704733e-9b6e-42c8-846e-c3eb9045f36f/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 BeF2 / I-43m (217) / materials id 561543](https://mdr.nims.go.jp/datasets/2fef4827-dc78-473f-a2de-11bb1e3c8379)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.186059210000000,     4.186059210000000,     4.186059210000000 ] # a  - [     4.186059210000000,    -4.186059210000000,     4.186059210000000 ] # b  - [     4.186059210000000,     4.186059210000000,    -4.186059210000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182  - symbol: F # 7    coordinates: [  0.307101713605507,  0.594401653448841,  0.000000000000000 ]    mass: 18.998403  - symbol: F # 8    coordinates: [  0.405598346551159,  0.405598346551159,  0.712700060156666 ]    mass: 18.998403  - symbol: F # 9    coordinates: [  0.594401653448841,  0.307101713605507,  0.000000000000000 ]    mass: 18.998403  - symbol: F # 10    coordinates: [  0.692898286394493,  0.287299939843334,  0.692898286394493 ]    mass: 18.998403  - symbol: F # 11    coordinates: [  0.307101713605507,  0.000000000000000,  0.594401653448841 ]    mass: 18.998403  - symbol: F # 12    coordinates: [  0.405598346551159,  0.712700060156666,  0.405598346551159 ]    mass: 18.998403  - symbol: F # 13    coordinates: [  0.000000000000000,  0.307101713605507,  0.594401653448841 ]    mass: 18.998403  - symbol: F # 14    coordinates: [  0.000000000000000,  0.594401653448841,  0.307101713605507 ]    mass: 18.998403  - symbol: F # 15    coordinates: [  0.712700060156666,  0.405598346551159,  0.405598346551159 ]    mass: 18.998403  - symbol: F # 16    coordinates: [  0.594401653448841,  0.000000000000000,  0.307101713605507 ]    mass: 18.998403  - symbol: F # 17    coordinates: [  0.287299939843334,  0.692898286394493,  0.692898286394493 ]    mass: 18.998403  - symbol: F # 18    coordinates: [  0.692898286394493,  0.692898286394493,  0.287299939843334 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.119444082110821,     0.119444082110821 ] # a*  - [     0.119444082110821,     0.000000000000000,     0.119444082110821 ] # b*  - [     0.119444082110821,     0.119444082110821,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.372118420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.372118420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.372118420000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: F # 13    coordinates: [  0.143649969921667,  0.856350030078333,  0.450751683527174 ]    mass: 18.998403    reduced_to: 13  - symbol: F # 14    coordinates: [  0.356350030078333,  0.356350030078333,  0.049248316472826 ]    mass: 18.998403    reduced_to: 14  - symbol: F # 15    coordinates: [  0.856350030078333,  0.143649969921667,  0.450751683527174 ]    mass: 18.998403    reduced_to: 15  - symbol: F # 16    coordinates: [  0.143649969921667,  0.549248316472826,  0.143649969921667 ]    mass: 18.998403    reduced_to: 16  - symbol: F # 17    coordinates: [  0.143649969921667,  0.450751683527174,  0.856350030078333 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 18    coordinates: [  0.856350030078333,  0.549248316472826,  0.856350030078333 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 19    coordinates: [  0.450751683527174,  0.143649969921667,  0.856350030078333 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 20    coordinates: [  0.950751683527174,  0.356350030078333,  0.643649969921667 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 21    coordinates: [  0.549248316472826,  0.856350030078333,  0.856350030078333 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 22    coordinates: [  0.356350030078333,  0.950751683527174,  0.643649969921667 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 23    coordinates: [  0.549248316472826,  0.143649969921667,  0.143649969921667 ]    mass: 18.998403    reduced_to: 23  - symbol: F # 24    coordinates: [  0.143649969921667,  0.143649969921667,  0.549248316472826 ]    mass: 18.998403    reduced_to: 24  - symbol: F # 25    coordinates: [  0.643649969921667,  0.356350030078333,  0.950751683527174 ]    mass: 18.998403    reduced_to: 13  - symbol: F # 26    coordinates: [  0.856350030078333,  0.856350030078333,  0.549248316472826 ]    mass: 18.998403    reduced_to: 14  - symbol: F # 27    coordinates: [  0.356350030078333,  0.643649969921667,  0.950751683527174 ]    mass: 18.998403    reduced_to: 15  - symbol: F # 28    coordinates: [  0.643649969921667,  0.049248316472826,  0.643649969921667 ]    mass: 18.998403    reduced_to: 16  - symbol: F # 29    coordinates: [  0.643649969921667,  0.950751683527174,  0.356350030078333 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 30    coordinates: [  0.356350030078333,  0.049248316472826,  0.356350030078333 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 31    coordinates: [  0.950751683527174,  0.643649969921667,  0.356350030078333 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 32    coordinates: [  0.450751683527174,  0.856350030078333,  0.143649969921667 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 33    coordinates: [  0.049248316472826,  0.356350030078333,  0.356350030078333 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 34    coordinates: [  0.856350030078333,  0.450751683527174,  0.143649969921667 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 35    coordinates: [  0.049248316472826,  0.643649969921667,  0.643649969921667 ]    mass: 18.998403    reduced_to: 23  - symbol: F # 36    coordinates: [  0.643649969921667,  0.643649969921667,  0.049248316472826 ]    mass: 18.998403    reduced_to: 24supercell:  lattice:  - [     8.372118420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.372118420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.372118420000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: F # 13    coordinates: [  0.143649969921667,  0.856350030078333,  0.450751683527174 ]    mass: 18.998403    reduced_to: 13  - symbol: F # 14    coordinates: [  0.356350030078333,  0.356350030078333,  0.049248316472826 ]    mass: 18.998403    reduced_to: 14  - symbol: F # 15    coordinates: [  0.856350030078333,  0.143649969921667,  0.450751683527174 ]    mass: 18.998403    reduced_to: 15  - symbol: F # 16    coordinates: [  0.143649969921667,  0.549248316472826,  0.143649969921667 ]    mass: 18.998403    reduced_to: 16  - symbol: F # 17    coordinates: [  0.143649969921667,  0.450751683527174,  0.856350030078333 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 18    coordinates: [  0.856350030078333,  0.549248316472826,  0.856350030078333 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 19    coordinates: [  0.450751683527174,  0.143649969921667,  0.856350030078333 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 20    coordinates: [  0.950751683527174,  0.356350030078333,  0.643649969921667 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 21    coordinates: [  0.549248316472826,  0.856350030078333,  0.856350030078333 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 22    coordinates: [  0.356350030078333,  0.950751683527174,  0.643649969921667 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 23    coordinates: [  0.549248316472826,  0.143649969921667,  0.143649969921667 ]    mass: 18.998403    reduced_to: 23  - symbol: F # 24    coordinates: [  0.143649969921667,  0.143649969921667,  0.549248316472826 ]    mass: 18.998403    reduced_to: 24  - symbol: F # 25    coordinates: [  0.643649969921667,  0.356350030078333,  0.950751683527174 ]    mass: 18.998403    reduced_to: 13  - symbol: F # 26    coordinates: [  0.856350030078333,  0.856350030078333,  0.549248316472826 ]    mass: 18.998403    reduced_to: 14  - symbol: F # 27    coordinates: [  0.356350030078333,  0.643649969921667,  0.950751683527174 ]    mass: 18.998403    reduced_to: 15  - symbol: F # 28    coordinates: [  0.643649969921667,  0.049248316472826,  0.643649969921667 ]    mass: 18.998403    reduced_to: 16  - symbol: F # 29    coordinates: [  0.643649969921667,  0.950751683527174,  0.356350030078333 ]    mass: 18.998403    reduced_to: 17  - symbol: F # 30    coordinates: [  0.356350030078333,  0.049248316472826,  0.356350030078333 ]    mass: 18.998403    reduced_to: 18  - symbol: F # 31    coordinates: [  0.950751683527174,  0.643649969921667,  0.356350030078333 ]    mass: 18.998403    reduced_to: 19  - symbol: F # 32    coordinates: [  0.450751683527174,  0.856350030078333,  0.143649969921667 ]    mass: 18.998403    reduced_to: 20  - symbol: F # 33    coordinates: [  0.049248316472826,  0.356350030078333,  0.356350030078333 ]    mass: 18.998403    reduced_to: 21  - symbol: F # 34    coordinates: [  0.856350030078333,  0.450751683527174,  0.143649969921667 ]    mass: 18.998403    reduced_to: 22  - symbol: F # 35    coordinates: [  0.049248316472826,  0.643649969921667,  0.643649969921667 ]    mass: 18.998403    reduced_to: 23  - symbol: F # 36    coordinates: [  0.643649969921667,  0.643649969921667,  0.049248316472826 ]    mass: 18.998403    reduced_to: 24nac:  born_effective_charge:  - # 1 (Be)    - [  1.964666708888891,  0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000,  1.693050268888889,  0.092854620000000 ]    - [ -0.000000000000000, -0.092854620000000,  1.693050268888889 ]  - # 2 (Be)    - [  1.693050268888890,  0.000000000000000,  0.092854620000000 ]    - [  0.000000000000000,  1.964666708888891,  0.000000000000000 ]    - [ -0.092854620000000,  0.000000000000000,  1.693050268888889 ]  - # 3 (Be)    - [  1.693050268888890,  0.092854620000000, -0.000000000000000 ]    - [ -0.092854620000000,  1.693050268888889,  0.000000000000000 ]    - [ -0.000000000000000,  0.000000000000000,  1.964666708888891 ]  - # 4 (Be)    - [  1.693050268888890,  0.000000000000000, -0.092854620000000 ]    - [  0.000000000000000,  1.964666708888891,  0.000000000000000 ]    - [  0.092854620000000,  0.000000000000000,  1.693050268888889 ]  - # 5 (Be)    - [  1.964666708888891,  0.000000000000000, -0.000000000000000 ]    - [  0.000000000000000,  1.693050268888889, -0.092854620000000 ]    - [ -0.000000000000000,  0.092854620000000,  1.693050268888889 ]  - # 6 (Be)    - [  1.693050268888890, -0.092854620000000, -0.000000000000000 ]    - [  0.092854620000000,  1.693050268888889,  0.000000000000000 ]    - [ -0.000000000000000,  0.000000000000000,  1.964666708888891 ]  - # 7 (F)    - [ -1.053427801111112, -0.455478020000000,  0.032294790000000 ]    - [ -0.455478020000000, -1.053427801111112, -0.032294790000000 ]    - [  0.018038540000000, -0.018038540000000, -0.568528021111111 ]  - # 8 (F)    - [ -1.053427801111112,  0.455478020000000,  0.032294790000000 ]    - [  0.455478020000000, -1.053427801111112,  0.032294790000000 ]    - [  0.018038540000000,  0.018038540000000, -0.568528021111111 ]  - # 9 (F)    - [ -1.053427801111112, -0.455478020000000, -0.032294790000000 ]    - [ -0.455478020000000, -1.053427801111112,  0.032294790000000 ]    - [ -0.018038540000000,  0.018038540000000, -0.568528021111111 ]  - # 10 (F)    - [ -1.053427801111112, -0.032294790000000,  0.455478020000000 ]    - [ -0.018038540000000, -0.568528021111111, -0.018038540000000 ]    - [  0.455478020000000, -0.032294790000000, -1.053427801111112 ]  - # 11 (F)    - [ -1.053427801111112,  0.032294790000000, -0.455478020000000 ]    - [  0.018038540000000, -0.568528021111111, -0.018038540000000 ]    - [ -0.455478020000000, -0.032294790000000, -1.053427801111112 ]  - # 12 (F)    - [ -1.053427801111112,  0.032294790000000,  0.455478020000000 ]    - [  0.018038540000000, -0.568528021111111,  0.018038540000000 ]    - [  0.455478020000000,  0.032294790000000, -1.053427801111112 ]  - # 13 (F)    - [ -0.568528021111111,  0.018038540000000, -0.018038540000000 ]    - [  0.032294790000000, -1.053427801111112, -0.455478020000000 ]    - [ -0.032294790000000, -0.455478020000000, -1.053427801111112 ]  - # 14 (F)    - [ -0.568528021111111, -0.018038540000000,  0.018038540000000 ]    - [ -0.032294790000000, -1.053427801111112, -0.455478020000000 ]    - [  0.032294790000000, -0.455478020000000, -1.053427801111112 ]  - # 15 (F)    - [ -0.568528021111111,  0.018038540000000,  0.018038540000000 ]    - [  0.032294790000000, -1.053427801111112,  0.455478020000000 ]    - [  0.032294790000000,  0.455478020000000, -1.053427801111112 ]  - # 16 (F)    - [ -1.053427801111112, -0.032294790000000, -0.455478020000000 ]    - [ -0.018038540000000, -0.568528021111111,  0.018038540000000 ]    - [ -0.455478020000000,  0.032294790000000, -1.053427801111112 ]  - # 17 (F)    - [ -0.568528021111111, -0.018038540000000, -0.018038540000000 ]    - [ -0.032294790000000, -1.053427801111112,  0.455478020000000 ]    - [ -0.032294790000000,  0.455478020000000, -1.053427801111112 ]  - # 18 (F)    - [ -1.053427801111112,  0.455478020000000, -0.032294790000000 ]    - [  0.455478020000000, -1.053427801111112, -0.032294790000000 ]    - [ -0.018038540000000, -0.018038540000000, -0.568528021111111 ]  dielectric_constant:    - [  1.548783010000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  1.548783010000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.548783010000000 ]  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:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - 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atom:    3    pair_distance: 4.07723209    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: [ 1101, 1102, 1103, 1104, 1105, 1106 ]  - atom:    4    pair_distance: 5.83124342    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: [ 1107, 1108, 1109, 1110, 1111, 1112 ]  - atom:    5    pair_distance: 4.89230349    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: [ 1113, 1114, 1115, 1116, 1117, 1118 ]  - atom:    9    pair_distance: 3.62930992    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: [ 1119, 1120, 1121, 1122, 1123, 1124 ]  - atom:   13    pair_distance: 0.00000000    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1125, 1126, 1127, 1128 ]  - atom:   14    pair_distance: 5.65627080    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: [ 1129, 1130, 1131, 1132, 1133, 1134 ]  - atom:   15    pair_distance: 3.40162078    displacements:    - 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[ -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: [ 1145, 1146, 1147, 1148, 1149, 1150 ]  - atom:   18    pair_distance: 4.89151532    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: [ 1151, 1152, 1153, 1154, 1155, 1156 ]  - atom:   20    pair_distance: 4.76857740    displacements:    - 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atom:   23    pair_distance: 4.89151532    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: [ 1169, 1170, 1171, 1172, 1173, 1174 ]  - atom:   24    pair_distance: 2.54273851    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: [ 1175, 1176, 1177, 1178, 1179, 1180 ]  - atom:   25    pair_distance: 7.25046724    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1181, 1182, 1183, 1184 ]  - atom:   27    pair_distance: 4.88520557    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1185, 1186, 1187, 1188 ]  - atom:   29    pair_distance: 4.33270956    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: [ 1189, 1190, 1191, 1192, 1193, 1194 ]  - atom:   30    pair_distance: 2.53057907    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: [ 1195, 1196, 1197, 1198, 1199, 1200 ]- atom:   13  displacement:    [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  displacement_id: 8  paired_with:  - atom:    1    pair_distance: 1.55214288    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: [ 1201, 1202, 1203, 1204, 1205, 1206 ]  - atom:    2    pair_distance: 3.53240908    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: [ 1207, 1208, 1209, 1210, 1211, 1212 ]  - atom:    3    pair_distance: 4.07723209    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: [ 1213, 1214, 1215, 1216, 1217, 1218 ]  - atom:    4    pair_distance: 5.83124342    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: [ 1219, 1220, 1221, 1222, 1223, 1224 ]  - atom:    5    pair_distance: 4.89230349    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: [ 1225, 1226, 1227, 1228, 1229, 1230 ]  - atom:    9    pair_distance: 3.62930992    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: [ 1231, 1232, 1233, 1234, 1235, 1236 ]  - atom:   13    pair_distance: 0.00000000    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1237, 1238, 1239, 1240 ]  - atom:   14    pair_distance: 5.65627080    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: [ 1241, 1242, 1243, 1244, 1245, 1246 ]  - atom:   15    pair_distance: 3.40162078    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1247, 1248, 1249, 1250 ]  - atom:   16    pair_distance: 3.63607305    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: [ 1251, 1252, 1253, 1254, 1255, 1256 ]  - atom:   17    pair_distance: 4.80226958    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: [ 1257, 1258, 1259, 1260, 1261, 1262 ]  - atom:   18    pair_distance: 4.89151532    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: [ 1263, 1264, 1265, 1266, 1267, 1268 ]  - atom:   20    pair_distance: 4.76857740    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: [ 1269, 1270, 1271, 1272, 1273, 1274 ]  - atom:   22    pair_distance: 2.53057907    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: [ 1275, 1276, 1277, 1278, 1279, 1280 ]  - atom:   23    pair_distance: 4.89151532    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: [ 1281, 1282, 1283, 1284, 1285, 1286 ]  - atom:   24    pair_distance: 2.54273851    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: [ 1287, 1288, 1289, 1290, 1291, 1292 ]  - atom:   25    pair_distance: 7.25046724    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1293, 1294, 1295, 1296 ]  - atom:   27    pair_distance: 4.88520557    displacements:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 1297, 1298, 1299, 1300 ]  - atom:   29    pair_distance: 4.33270956    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: [ 1301, 1302, 1303, 1304, 1305, 1306 ]  - atom:   30    pair_distance: 2.53057907    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: [ 1307, 1308, 1309, 1310, 1311, 1312 ]displacement_pair_info:  number_of_singles: 8  number_of_pairs: 1304  duplicated_supercell_ids: # 0 means perfect supercell  - [ 659, 81 ]  - [ 875, 82 ]  - [ 1091, 85 ]  - [ 1203, 86 ]  - [ 660, 297 ]  - [ 876, 298 ]  - [ 1092, 301 ]  - [ 1204, 302 ]  - [ 657, 477 ]  - [ 873, 478 ]  - [ 1089, 481 ]  - [ 1201, 482 ]  - [ 658, 585 ]  - [ 874, 586 ]  - [ 1090, 589 ]  - [ 1202, 590 ]  - [ 228, 0 ]  - [ 12, 0 ]  - [ 227, 0 ]  - [ 11, 0 ]  - [ 946, 0 ]  - [ 730, 0 ]  - [ 1238, 0 ]  - [ 1126, 0 ]  - [ 945, 0 ]  - [ 729, 0 ]  - [ 1237, 0 ]  - [ 1125, 0 ]  - [ 950, 0 ]  - [ 734, 0 ]  - [ 1240, 0 ]  - [ 1128, 0 ]  - [ 949, 0 ]  - [ 733, 0 ]  - [ 1239, 0 ]  - [ 1127, 0 ]