# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6a298bc7-534f-495c-9009-22c45bc03a41/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 MgSO4 / Cmcm (63) / materials id 7572](https://mdr.nims.go.jp/datasets/640aa87d-8c22-4548-bd66-6a160b491ab0)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.587607190000000,    -3.958627655000000,     0.000000000000000 ] # a  - [     2.587607190000000,     3.958627655000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.492746160000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.773432385805372,  0.697727369554488,  0.750000000000000 ]    mass: 15.999400  - symbol: O # 2    coordinates: [  0.226567614194628,  0.302272630445512,  0.250000000000000 ]    mass: 15.999400  - symbol: O # 3    coordinates: [  0.697727369554488,  0.773432385805372,  0.250000000000000 ]    mass: 15.999400  - symbol: O # 4    coordinates: [  0.302272630445512,  0.226567614194628,  0.750000000000000 ]    mass: 15.999400  - symbol: O # 5    coordinates: [  0.750711103200486,  0.249288896799514,  0.937879775486800 ]    mass: 15.999400  - symbol: O # 6    coordinates: [  0.249288896799514,  0.750711103200486,  0.437879775486800 ]    mass: 15.999400  - symbol: O # 7    coordinates: [  0.249288896799514,  0.750711103200486,  0.062120224513200 ]    mass: 15.999400  - symbol: O # 8    coordinates: [  0.750711103200486,  0.249288896799514,  0.562120224513200 ]    mass: 15.999400  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: S # 11    coordinates: [  0.649383773804643,  0.350616226195357,  0.750000000000000 ]    mass: 32.065000  - symbol: S # 12    coordinates: [  0.350616226195357,  0.649383773804643,  0.250000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.193228710266491,    -0.126306397968111,     0.000000000000000 ] # a*  - [     0.193228710266491,     0.126306397968111,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.154018034181087 ] # c*unit_cell:  lattice:  - [     5.175214380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.917255310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.492746160000000 ] # c  points:  - symbol: O # 1    coordinates: [  0.735579877679930,  0.962147491874558,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.264420122320070,  0.037852508125442,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 3    coordinates: [  0.735579877679930,  0.037852508125442,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 4    coordinates: [  0.264420122320070,  0.962147491874558,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 5    coordinates: [  0.500000000000000,  0.749288896799514,  0.937879775486800 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.500000000000000,  0.250711103200486,  0.437879775486800 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 7    coordinates: [  0.500000000000000,  0.250711103200486,  0.062120224513200 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 8    coordinates: [  0.500000000000000,  0.749288896799514,  0.562120224513200 ]    mass: 15.999400    reduced_to: 8  - symbol: O # 9    coordinates: [  0.235579877679930,  0.462147491874558,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 10    coordinates: [  0.764420122320070,  0.537852508125442,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O # 11    coordinates: [  0.235579877679930,  0.537852508125442,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O # 12    coordinates: [  0.764420122320070,  0.462147491874558,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O # 13    coordinates: [  0.000000000000000,  0.249288896799514,  0.937879775486800 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 14    coordinates: [  0.000000000000000,  0.750711103200486,  0.437879775486800 ]    mass: 15.999400    reduced_to: 6  - symbol: O # 15    coordinates: [  0.000000000000000,  0.750711103200486,  0.062120224513200 ]    mass: 15.999400    reduced_to: 7  - symbol: O # 16    coordinates: [  0.000000000000000,  0.249288896799514,  0.562120224513200 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 18  - symbol: Mg # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 18  - symbol: S # 21    coordinates: [  0.500000000000000,  0.850616226195357,  0.750000000000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 22    coordinates: [  0.500000000000000,  0.149383773804643,  0.250000000000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S # 23    coordinates: [  0.000000000000000,  0.350616226195357,  0.750000000000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S # 24    coordinates: [  0.000000000000000,  0.649383773804643,  0.250000000000000 ]    mass: 32.065000    reduced_to: 22supercell:  lattice:  - [    10.350428760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.917255310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.985492320000001 ] # c  points:  - symbol: O # 1    coordinates: [  0.367789938839965,  0.962147491874558,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.867789938839965,  0.962147491874558,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 3    coordinates: [  0.367789938839965,  0.962147491874558,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 4    coordinates: [  0.867789938839965,  0.962147491874558,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 5    coordinates: [  0.132210061160035,  0.037852508125442,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 6    coordinates: [  0.632210061160035,  0.037852508125442,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 7    coordinates: [  0.132210061160035,  0.037852508125442,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 8    coordinates: [  0.632210061160035,  0.037852508125442,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O # 9    coordinates: [  0.367789938839965,  0.037852508125442,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O # 10    coordinates: [  0.867789938839965,  0.037852508125442,  0.125000000000000 ]    mass: 15.999400    reduced_to: 9  - 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symbol: S # 91    coordinates: [  0.000000000000000,  0.350616226195357,  0.875000000000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S # 92    coordinates: [  0.500000000000000,  0.350616226195357,  0.875000000000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S # 93    coordinates: [  0.000000000000000,  0.649383773804643,  0.125000000000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 94    coordinates: [  0.500000000000000,  0.649383773804643,  0.125000000000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 95    coordinates: [  0.000000000000000,  0.649383773804643,  0.625000000000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S # 96    coordinates: [  0.500000000000000,  0.649383773804643,  0.625000000000000 ]    mass: 32.065000    reduced_to: 85nac:  born_effective_charge:  - # 1 (O)    - [ -2.097265740000001, -0.712900930000000,  0.000000000000000 ]    - [ -0.683830240000000, -1.317714573333333,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.189647611666668 ]  - # 2 (O)    - [ -2.097265740000001, -0.712900930000000,  0.000000000000000 ]    - [ -0.683830240000000, -1.317714573333333,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.189647611666668 ]  - # 3 (O)    - [ -2.097265740000001,  0.712900930000000,  0.000000000000000 ]    - [  0.683830240000000, -1.317714573333333,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.189647611666668 ]  - # 4 (O)    - [ -2.097265740000001,  0.712900930000000,  0.000000000000000 ]    - [  0.683830240000000, -1.317714573333333,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.189647611666668 ]  - # 5 (O)    - [ -0.922606180000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.587082183333333,  0.561768340000000 ]    - [  0.000000000000000,  0.605249450000000, -1.607425291666667 ]  - # 6 (O)    - [ -0.922606180000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.587082183333333, -0.561768340000000 ]    - [  0.000000000000000, -0.605249450000000, -1.607425291666667 ]  - # 7 (O)    - [ -0.922606180000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.587082183333333,  0.561768340000000 ]    - [  0.000000000000000,  0.605249450000000, -1.607425291666667 ]  - # 8 (O)    - [ -0.922606180000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -1.587082183333333, -0.561768340000000 ]    - [  0.000000000000000, -0.605249450000000, -1.607425291666667 ]  - # 9 (Mg)    - [  2.406930300000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.342144476666667,  0.342995180000000 ]    - [  0.000000000000000, -0.304219690000000,  2.192340468333333 ]  - # 10 (Mg)    - [  2.406930300000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.342144476666667, -0.342995180000000 ]    - [  0.000000000000000,  0.304219690000000,  2.192340468333333 ]  - # 11 (S)    - [  3.632813540000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.467449036666665,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.401805338333333 ]  - # 12 (S)    - [  3.632813540000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.467449036666665,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  3.401805338333333 ]  dielectric_constant:    - [  2.661437970000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.609117780000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.607430520000000 ]  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:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 25, 26, 27, 28 ]  - atom:    2    pair_distance: 5.17521438    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 29, 30, 31, 32 ]  - atom:    3    pair_distance: 6.49274616    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 33, 34, 35, 36 ]  - atom:    4    pair_distance: 8.30292699    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 37, 38, 39, 40 ]  - atom:    5    pair_distance: 4.10411425    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:    6    pair_distance: 4.28819325    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: [ 47, 48, 49, 50, 51, 52 ]  - atom:    9    pair_distance: 3.30124063    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: [ 53, 54, 55, 56, 57, 58 ]  - atom:   10    pair_distance: 6.13848789    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: [ 59, 60, 61, 62, 63, 64 ]  - atom:   13    pair_distance: 2.43835274    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 65, 66, 67, 68 ]  - atom:   14    pair_distance: 2.73686164    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 69, 70, 71, 72 ]  - atom:   15    pair_distance: 6.93551129    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 73, 74, 75, 76 ]  - atom:   16    pair_distance: 7.04600343    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 77, 78, 79, 80 ]  - atom:   17    pair_distance: 2.41133286    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: [ 81, 82, 83, 84, 85, 86 ]  - atom:   18    pair_distance: 4.46971720    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: [ 87, 88, 89, 90, 91, 92 ]  - atom:   19    pair_distance: 5.66832005    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: [ 93, 94, 95, 96, 97, 98 ]  - atom:   20    pair_distance: 6.80394723    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: [ 99, 100, 101, 102, 103, 104 ]  - atom:   21    pair_distance: 3.28826795    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: [ 105, 106, 107, 108, 109, 110 ]  - atom:   22    pair_distance: 4.99765463    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: [ 111, 112, 113, 114, 115, 116 ]  - atom:   23    pair_distance: 5.16266722    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: [ 117, 118, 119, 120, 121, 122 ]  - atom:   24    pair_distance: 6.38881668    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: [ 123, 124, 125, 126, 127, 128 ]  - atom:   33    pair_distance: 4.72931749    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 129, 130, 131, 132 ]  - atom:   34    pair_distance: 4.72931749    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 133, 134, 135, 136 ]  - atom:   35    pair_distance: 8.03257098    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 137, 138, 139, 140 ]  - atom:   36    pair_distance: 8.03257098    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 141, 142, 143, 144 ]  - atom:   37    pair_distance: 4.67394770    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: [ 145, 146, 147, 148, 149, 150 ]  - atom:   38    pair_distance: 6.86176242    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: [ 151, 152, 153, 154, 155, 156 ]  - atom:   41    pair_distance: 5.34033905    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: [ 157, 158, 159, 160, 161, 162 ]  - atom:   42    pair_distance: 5.34033905    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: [ 163, 164, 165, 166, 167, 168 ]  - atom:   45    pair_distance: 3.96144037    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 169, 170, 171, 172 ]  - atom:   46    pair_distance: 6.39773445    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 173, 174, 175, 176 ]  - atom:   47    pair_distance: 7.60583740    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 177, 178, 179, 180 ]  - atom:   48    pair_distance: 9.11519385    displacements:    - [  0.0062329999855933,  0.0000000000000000,  0.0078198280786469 ]    - [ -0.0062329999855933,  0.0000000000000000, -0.0078198280786469 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 181, 182, 183, 184 ]  - atom:   49    pair_distance: 4.59868116    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: [ 185, 186, 187, 188, 189, 190 ]  - atom:   50    pair_distance: 2.92042295    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: [ 191, 192, 193, 194, 195, 196 ]  - atom:   51    pair_distance: 6.88935370    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: [ 197, 198, 199, 200, 201, 202 ]  - atom:   52    pair_distance: 5.90289727    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: [ 203, 204, 205, 206, 207, 208 ]  - atom:   53    pair_distance: 4.62608214    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: [ 209, 210, 211, 212, 213, 214 ]  - atom:   54    pair_distance: 2.96338283    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: [ 215, 216, 217, 218, 219, 220 ]  - atom:   55    pair_distance: 6.10254559    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: [ 221, 222, 223, 224, 225, 226 ]  - atom:   56    pair_distance: 4.96206253    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: [ 227, 228, 229, 230, 231, 232 ]  - 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atom:   39    pair_distance: 4.30618824    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: [ 8145, 8146, 8147, 8148, 8149, 8150 ]  - atom:   40    pair_distance: 5.58231630    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: [ 8151, 8152, 8153, 8154, 8155, 8156 ]  - atom:   49    pair_distance: 4.25988000    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: [ 8157, 8158, 8159, 8160, 8161, 8162 ]  - atom:   51    pair_distance: 6.66797598    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: [ 8163, 8164, 8165, 8166, 8167, 8168 ]  - 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atom:   57    pair_distance: 5.22192980    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: [ 8181, 8182, 8183, 8184, 8185, 8186 ]  - atom:   59    pair_distance: 3.38055086    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: [ 8187, 8188, 8189, 8190, 8191, 8192 ]  - atom:   61    pair_distance: 4.25988000    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: [ 8193, 8194, 8195, 8196, 8197, 8198 ]  - atom:   63    pair_distance: 6.66797598    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: [ 8199, 8200, 8201, 8202, 8203, 8204 ]  - atom:   65    pair_distance: 5.63978045    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: [ 8205, 8206, 8207, 8208, 8209, 8210 ]  - atom:   67    pair_distance: 3.27555296    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: [ 8211, 8212, 8213, 8214, 8215, 8216 ]  - atom:   69    pair_distance: 3.27555296    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: [ 8217, 8218, 8219, 8220, 8221, 8222 ]  - atom:   71    pair_distance: 5.63978045    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: [ 8223, 8224, 8225, 8226, 8227, 8228 ]  - atom:   73    pair_distance: 5.60520585    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8229, 8230, 8231, 8232 ]  - atom:   74    pair_distance: 7.62896956    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8233, 8234, 8235, 8236 ]  - atom:   75    pair_distance: 3.21565799    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8237, 8238, 8239, 8240 ]  - atom:   76    pair_distance: 6.09288931    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8241, 8242, 8243, 8244 ]  - atom:   77    pair_distance: 3.21565799    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8245, 8246, 8247, 8248 ]  - atom:   78    pair_distance: 6.09288931    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8249, 8250, 8251, 8252 ]  - atom:   79    pair_distance: 5.60520585    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8253, 8254, 8255, 8256 ]  - atom:   80    pair_distance: 7.62896956    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8257, 8258, 8259, 8260 ]  - atom:   81    pair_distance: 0.00000000    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8261, 8262, 8263, 8264 ]  - atom:   82    pair_distance: 5.17521438    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8265, 8266, 8267, 8268 ]  - atom:   83    pair_distance: 6.49274616    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8269, 8270, 8271, 8272 ]  - atom:   84    pair_distance: 8.30292699    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8273, 8274, 8275, 8276 ]  - atom:   85    pair_distance: 4.01673312    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8277, 8278, 8279, 8280 ]  - atom:   86    pair_distance: 6.55110593    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8281, 8282, 8283, 8284 ]  - atom:   87    pair_distance: 4.01673312    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8285, 8286, 8287, 8288 ]  - atom:   88    pair_distance: 6.55110593    displacements:    - [  0.0079427556427206,  0.0060755767462876,  0.0000000000000000 ]    - [ -0.0079427556427206, -0.0060755767462876,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 8289, 8290, 8291, 8292 ]  - atom:   89    pair_distance: 4.72931749    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: [ 8293, 8294, 8295, 8296, 8297, 8298 ]  - atom:   91    pair_distance: 8.03257098    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: [ 8299, 8300, 8301, 8302, 8303, 8304 ]  - atom:   93    pair_distance: 4.44668001    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: [ 8305, 8306, 8307, 8308, 8309, 8310 ]  - atom:   95    pair_distance: 4.44668001    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: [ 8311, 8312, 8313, 8314, 8315, 8316 ]displacement_pair_info:  number_of_singles: 24  number_of_pairs: 8292  duplicated_supercell_ids: # 0 means perfect supercell  - [ 2425, 81 ]  - [ 3001, 82 ]  - [ 3577, 83 ]  - [ 3897, 84 ]  - [ 4217, 85 ]  - [ 4537, 86 ]  - [ 2426, 393 ]  - [ 3002, 394 ]  - [ 3578, 395 ]  - [ 3898, 396 ]  - [ 4218, 397 ]  - [ 4538, 398 ]  - [ 2427, 705 ]  - [ 3003, 706 ]  - [ 3579, 707 ]  - [ 3899, 708 ]  - [ 4219, 709 ]  - [ 4539, 710 ]  - [ 2428, 1017 ]  - [ 3004, 1018 ]  - [ 3580, 1019 ]  - [ 3900, 1020 ]  - [ 4220, 1021 ]  - [ 4540, 1022 ]  - [ 2429, 1369 ]  - [ 3005, 1370 ]  - [ 3581, 1371 ]  - [ 3901, 1372 ]  - [ 4221, 1373 ]  - [ 4541, 1374 ]  - [ 2430, 1945 ]  - [ 3006, 1946 ]  - [ 3582, 1947 ]  - [ 3902, 1948 ]  - [ 4222, 1949 ]  - [ 4542, 1950 ]  - [ 4857, 233 ]  - [ 5145, 234 ]  - [ 5433, 235 ]  - [ 5753, 236 ]  - [ 6073, 237 ]  - [ 6393, 238 ]  - [ 4858, 545 ]  - [ 5146, 546 ]  - [ 5434, 547 ]  - [ 5754, 548 ]  - [ 6074, 549 ]  - [ 6394, 550 ]  - [ 4859, 857 ]  - [ 5147, 858 ]  - [ 5435, 859 ]  - [ 5755, 860 ]  - [ 6075, 861 ]  - [ 6395, 862 ]  - [ 4860, 1169 ]  - [ 5148, 1170 ]  - [ 5436, 1171 ]  - [ 5756, 1172 ]  - 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