# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/70b0d768-f7bd-43bc-8a13-5339ec2b0ebb/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 MgH2 / P4_2/mnm (136) / materials id 23710](https://mdr.nims.go.jp/datasets/e62b2ef0-afb2-4c14-aa2a-56dd791accdb)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  1.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.469632400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.469632400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.006157190000000 ] # c  points:  - symbol: H # 1    coordinates: [  0.195556237624394,  0.195556237624394,  0.000000000000000 ]    mass: 1.007940  - symbol: H # 2    coordinates: [  0.304443762375606,  0.695556237624394,  0.500000000000000 ]    mass: 1.007940  - symbol: H # 3    coordinates: [  0.804443762375606,  0.804443762375606,  0.000000000000000 ]    mass: 1.007940  - symbol: H # 4    coordinates: [  0.695556237624394,  0.304443762375606,  0.500000000000000 ]    mass: 1.007940  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  reciprocal_lattice: # without 2pi  - [     0.223732045615205,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.223732045615205,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.332650602345914 ] # c*unit_cell:  lattice:  - [     4.469632400000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.469632400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.006157190000000 ] # c  points:  - symbol: H # 1    coordinates: [  0.195556237624394,  0.195556237624394,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 2    coordinates: [  0.304443762375606,  0.695556237624394,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H # 3    coordinates: [  0.804443762375606,  0.804443762375606,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H # 4    coordinates: [  0.695556237624394,  0.304443762375606,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 6supercell:  lattice:  - [     8.939264800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.939264800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.018471570000001 ] # c  points:  - symbol: H # 1    coordinates: [  0.097778118812197,  0.097778118812197,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 2    coordinates: [  0.597778118812197,  0.097778118812197,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 3    coordinates: [  0.097778118812197,  0.597778118812197,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 4    coordinates: [  0.597778118812197,  0.597778118812197,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 5    coordinates: [  0.097778118812197,  0.097778118812197,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 6    coordinates: [  0.597778118812197,  0.097778118812197,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 7    coordinates: [  0.097778118812197,  0.597778118812197,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 8    coordinates: [  0.597778118812197,  0.597778118812197,  0.333333333333333 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 9    coordinates: [  0.097778118812197,  0.097778118812197,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 10    coordinates: [  0.597778118812197,  0.097778118812197,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 11    coordinates: [  0.097778118812197,  0.597778118812197,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 12    coordinates: [  0.597778118812197,  0.597778118812197,  0.666666666666667 ]    mass: 1.007940    reduced_to: 1  - symbol: H # 13    coordinates: [  0.152221881187803,  0.347778118812197,  0.166666666666667 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 14    coordinates: [  0.652221881187803,  0.347778118812197,  0.166666666666667 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 15    coordinates: [  0.152221881187803,  0.847778118812197,  0.166666666666667 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 16    coordinates: [  0.652221881187803,  0.847778118812197,  0.166666666666667 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 17    coordinates: [  0.152221881187803,  0.347778118812197,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 18    coordinates: [  0.652221881187803,  0.347778118812197,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 19    coordinates: [  0.152221881187803,  0.847778118812197,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 20    coordinates: [  0.652221881187803,  0.847778118812197,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 21    coordinates: [  0.152221881187803,  0.347778118812197,  0.833333333333333 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 22    coordinates: [  0.652221881187803,  0.347778118812197,  0.833333333333333 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 23    coordinates: [  0.152221881187803,  0.847778118812197,  0.833333333333333 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 24    coordinates: [  0.652221881187803,  0.847778118812197,  0.833333333333333 ]    mass: 1.007940    reduced_to: 13  - symbol: H # 25    coordinates: [  0.402221881187803,  0.402221881187803,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 26    coordinates: [  0.902221881187803,  0.402221881187803,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 27    coordinates: [  0.402221881187803,  0.902221881187803,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 28    coordinates: [  0.902221881187803,  0.902221881187803,  0.000000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 29    coordinates: [  0.402221881187803,  0.402221881187803,  0.333333333333333 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 30    coordinates: [  0.902221881187803,  0.402221881187803,  0.333333333333333 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 31    coordinates: [  0.402221881187803,  0.902221881187803,  0.333333333333333 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 32    coordinates: [  0.902221881187803,  0.902221881187803,  0.333333333333333 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 33    coordinates: [  0.402221881187803,  0.402221881187803,  0.666666666666667 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 34    coordinates: [  0.902221881187803,  0.402221881187803,  0.666666666666667 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 35    coordinates: [  0.402221881187803,  0.902221881187803,  0.666666666666667 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 36    coordinates: [  0.902221881187803,  0.902221881187803,  0.666666666666667 ]    mass: 1.007940    reduced_to: 25  - symbol: H # 37    coordinates: [  0.347778118812197,  0.152221881187803,  0.166666666666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 38    coordinates: [  0.847778118812197,  0.152221881187803,  0.166666666666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 39    coordinates: [  0.347778118812197,  0.652221881187803,  0.166666666666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 40    coordinates: [  0.847778118812197,  0.652221881187803,  0.166666666666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 41    coordinates: [  0.347778118812197,  0.152221881187803,  0.500000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 42    coordinates: [  0.847778118812197,  0.152221881187803,  0.500000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 43    coordinates: [  0.347778118812197,  0.652221881187803,  0.500000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 44    coordinates: [  0.847778118812197,  0.652221881187803,  0.500000000000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 45    coordinates: [  0.347778118812197,  0.152221881187803,  0.833333333333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 46    coordinates: [  0.847778118812197,  0.152221881187803,  0.833333333333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 47    coordinates: [  0.347778118812197,  0.652221881187803,  0.833333333333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H # 48    coordinates: [  0.847778118812197,  0.652221881187803,  0.833333333333333 ]    mass: 1.007940    reduced_to: 37  - symbol: Mg # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 61  - symbol: Mg # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 24.305000    reduced_to: 61nac:  born_effective_charge:  - # 1 (H)    - [ -0.924054356666666, -0.215153660000000,  0.000000000000000 ]    - [ -0.215153660000000, -0.924054356666666,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.973014610000000 ]  - # 2 (H)    - [ -0.924054356666666,  0.215153660000000,  0.000000000000000 ]    - [  0.215153660000000, -0.924054356666666,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.973014610000000 ]  - # 3 (H)    - [ -0.924054356666666, -0.215153660000000,  0.000000000000000 ]    - [ -0.215153660000000, -0.924054356666666,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.973014610000000 ]  - # 4 (H)    - [ -0.924054356666666,  0.215153660000000,  0.000000000000000 ]    - [  0.215153660000000, -0.924054356666666,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -0.973014610000000 ]  - # 5 (Mg)    - [  1.848108713333332, -0.117462060000000,  0.000000000000000 ]    - [ -0.117462060000000,  1.848108713333332,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.946029220000000 ]  - # 6 (Mg)    - [  1.848108713333332,  0.117462060000000,  0.000000000000000 ]    - [  0.117462060000000,  1.848108713333332,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  1.946029220000000 ]  dielectric_constant:    - [  4.181759080000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.181759080000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  4.211039000000000 ]  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:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 9, 10, 11, 12 ]  - atom:    2    pair_distance: 4.46963240    displacements:    - 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atom:    5    pair_distance: 3.00615719    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: [ 25, 26, 27, 28, 29, 30 ]  - atom:    6    pair_distance: 5.38651973    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: [ 31, 32, 33, 34, 35, 36 ]  - atom:    7    pair_distance: 5.38651973    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: [ 37, 38, 39, 40, 41, 42 ]  - atom:    8    pair_distance: 6.99944345    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: [ 43, 44, 45, 46, 47, 48 ]  - atom:   13    pair_distance: 2.73688019    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: [ 49, 50, 51, 52, 53, 54 ]  - atom:   14    pair_distance: 4.80806625    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: [ 55, 56, 57, 58, 59, 60 ]  - 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atom:   61    pair_distance: 3.49972173    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: [ 1554, 1555, 1556, 1557 ]  - atom:   62    pair_distance: 3.49972173    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: [ 1558, 1559, 1560, 1561 ]  - atom:   65    pair_distance: 3.49972173    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: [ 1562, 1563, 1564, 1565 ]  - atom:   66    pair_distance: 3.49972173    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: [ 1566, 1567, 1568, 1569 ]  - atom:   69    pair_distance: 5.50654286    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: [ 1570, 1571, 1572, 1573 ]  - atom:   70    pair_distance: 5.50654286    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: [ 1574, 1575, 1576, 1577 ]- atom:   49  displacement:    [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  displacement_id: 8  paired_with:  - atom:    1    pair_distance: 1.94607881    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: [ 1578, 1579, 1580, 1581 ]  - atom:    2    pair_distance: 3.99391319    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: [ 1582, 1583, 1584, 1585, 1586, 1587 ]  - atom:    4    pair_distance: 5.30240157    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: [ 1588, 1589, 1590, 1591 ]  - atom:    5    pair_distance: 1.94607881    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: [ 1592, 1593, 1594, 1595 ]  - atom:    6    pair_distance: 3.99391319    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: [ 1596, 1597, 1598, 1599, 1600, 1601 ]  - atom:    8    pair_distance: 5.30240157    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: [ 1602, 1603, 1604, 1605 ]  - atom:    9    pair_distance: 4.67559460    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: [ 1606, 1607, 1608, 1609 ]  - atom:   10    pair_distance: 5.83312135    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: [ 1610, 1611, 1612, 1613, 1614, 1615 ]  - atom:   12    pair_distance: 6.79628019    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: [ 1616, 1617, 1618, 1619 ]  - atom:   13    pair_distance: 3.39363881    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: [ 1620, 1621, 1622, 1623, 1624, 1625 ]  - atom:   14    pair_distance: 4.39662124    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: [ 1626, 1627, 1628, 1629 ]  - atom:   15    pair_distance: 1.92439352    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: [ 1630, 1631, 1632, 1633 ]  - atom:   17    pair_distance: 4.53362608    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: [ 1634, 1635, 1636, 1637, 1638, 1639 ]  - atom:   18    pair_distance: 5.32609232    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: [ 1640, 1641, 1642, 1643 ]  - atom:   19    pair_distance: 3.56935169    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: [ 1644, 1645, 1646, 1647 ]  - atom:   21    pair_distance: 4.53362608    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: [ 1648, 1649, 1650, 1651, 1652, 1653 ]  - atom:   22    pair_distance: 5.32609232    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: [ 1654, 1655, 1656, 1657 ]  - atom:   23    pair_distance: 3.56935169    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: [ 1658, 1659, 1660, 1661 ]  - atom:   49    pair_distance: 0.00000000    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    displacement_ids: [ 1662, 1663 ]  - atom:   50    pair_distance: 4.46963240    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 1664, 1665, 1666 ]  - atom:   52    pair_distance: 6.32101476    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    displacement_ids: [ 1667, 1668 ]  - atom:   53    pair_distance: 3.00615719    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    displacement_ids: [ 1669, 1670 ]  - atom:   54    pair_distance: 5.38651973    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 1671, 1672, 1673 ]  - atom:   56    pair_distance: 6.99944345    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    displacement_ids: [ 1674, 1675 ]  - atom:   57    pair_distance: 3.00615719    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    displacement_ids: [ 1676, 1677 ]  - atom:   58    pair_distance: 5.38651973    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 1678, 1679, 1680 ]  - atom:   60    pair_distance: 6.99944345    displacements:    - [  0.0070398107459435,  0.0000000000000000,  0.0071021873152781 ]    - [ -0.0070398107459435,  0.0000000000000000, -0.0071021873152781 ]    displacement_ids: [ 1681, 1682 ]  - atom:   61    pair_distance: 3.49972173    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: [ 1683, 1684, 1685, 1686 ]  - atom:   62    pair_distance: 3.49972173    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: [ 1687, 1688, 1689, 1690 ]  - atom:   65    pair_distance: 3.49972173    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: [ 1691, 1692, 1693, 1694 ]  - atom:   66    pair_distance: 3.49972173    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: [ 1695, 1696, 1697, 1698 ]  - atom:   69    pair_distance: 5.50654286    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: [ 1699, 1700, 1701, 1702 ]  - atom:   70    pair_distance: 5.50654286    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: [ 1703, 1704, 1705, 1706 ]displacement_pair_info:  number_of_singles: 8  number_of_pairs: 1698  duplicated_supercell_ids: # 0 means perfect supercell  - [ 969, 169 ]  - [ 1209, 170 ]  - [ 1449, 173 ]  - [ 1578, 174 ]  - [ 970, 409 ]  - [ 1210, 410 ]  - [ 1450, 413 ]  - [ 1579, 414 ]  - [ 973, 645 ]  - [ 1213, 646 ]  - [ 1451, 647 ]  - [ 1580, 648 ]  - [ 974, 885 ]  - [ 1214, 886 ]  - [ 1452, 887 ]  - [ 1581, 888 ]  - [ 732, 0 ]  - [ 492, 0 ]  - [ 731, 0 ]  - [ 491, 0 ]