# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5d15b3a2-88bb-47b7-8f3d-c06bc8453cca/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 UCdO4 / Cmmm (65) / materials id 545598](https://mdr.nims.go.jp/datasets/82498e10-4ef0-43d9-9e58-0062b8de034a)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "Cmmm"  number: 65  Hall_symbol: "-C 2 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,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.443826394999999,    -3.538931364999999,     0.000000000000000 ] # a  - [     3.443826394999999,     3.538931364999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.496080189999999 ] # c  points:  - symbol: O # 1    coordinates: [  0.284610984280903,  0.284610984280903,  0.000000000000000 ]    mass: 15.999400  - symbol: O # 2    coordinates: [  0.177519948473161,  0.822480051526839,  0.500000000000000 ]    mass: 15.999400  - symbol: O # 3    coordinates: [  0.715389015719097,  0.715389015719097,  0.000000000000000 ]    mass: 15.999400  - symbol: O # 4    coordinates: [  0.822480051526839,  0.177519948473161,  0.500000000000000 ]    mass: 15.999400  - symbol: U # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.145187341825923,    -0.141285588340310,     0.000000000000000 ] # a*  - [     0.145187341825923,     0.141285588340310,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.286034628971139 ] # c*unit_cell:  lattice:  - [     6.887652789999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.077862729999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.496080189999999 ] # c  points:  - symbol: O # 1    coordinates: [  0.284610984280903,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: U # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 11supercell:  lattice:  - [    13.775305579999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.155725459999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.488240569999997 ] # c  points:  - symbol: O # 1    coordinates: [  0.142305492140451,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 2    coordinates: [  0.642305492140452,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O # 3    coordinates: [  0.142305492140451,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: Cd # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 125    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 126    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 127    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 128    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 129    coordinates: [  0.250000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 130    coordinates: [  0.750000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 131    coordinates: [  0.250000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 132    coordinates: [  0.750000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 134    coordinates: [  0.500000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 135    coordinates: [  0.000000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 136    coordinates: [  0.500000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 137    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 138    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 139    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 140    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 141    coordinates: [  0.000000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 142    coordinates: [  0.500000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 143    coordinates: [  0.000000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 144    coordinates: [  0.500000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 112.411000    reduced_to: 121nac:  born_effective_charge:  - # 1 (O)    - [ -4.147522279999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.944032390000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.378852221666668 ]  - # 2 (O)    - [ -0.752246579999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.188185280000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.089161431666667 ]  - # 3 (O)    - [ -4.147522279999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -0.944032390000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -1.378852221666668 ]  - # 4 (O)    - [ -0.752246579999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000, -2.188185280000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000, -4.089161431666667 ]  - # 5 (U)    - [  6.631528689999997,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  3.354219520000000,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  8.572253288333334 ]  - # 6 (Cd)    - [  3.168009030000000,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  2.910215819999999,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  2.363774018333332 ]  dielectric_constant:    - [  5.461175859999999,  0.000000000000000,  0.000000000000000 ]    - [  0.000000000000000,  4.137881110000001,  0.000000000000000 ]    - [  0.000000000000000,  0.000000000000000,  6.484848970000001 ]  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:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 25, 26 ]  - atom:    2    pair_distance: 6.88765279    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 27, 28 ]  - atom:    3    pair_distance: 7.07786273    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 29, 30 ]  - atom:    4    pair_distance: 9.87602662    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 31, 32 ]  - atom:    5    pair_distance: 3.49608019    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 33, 34, 35, 36 ]  - atom:    6    pair_distance: 7.72413993    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 37, 38, 39, 40 ]  - atom:    7    pair_distance: 7.89422051    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 41, 42, 43, 44 ]  - atom:    8    pair_distance: 10.47656807    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 45, 46, 47, 48 ]  - atom:   13    pair_distance: 3.23514406    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: 6.12126712    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 ]  - atom:   15    pair_distance: 5.31528793    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: [ 61, 62, 63, 64, 65, 66 ]  - atom:   16    pair_distance: 7.43344065    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: [ 67, 68, 69, 70, 71, 72 ]  - atom:   17    pair_distance: 5.90857939    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 73, 74, 75, 76 ]  - atom:   18    pair_distance: 7.86861262    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 77, 78, 79, 80 ]  - atom:   19    pair_distance: 7.25930018    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 81, 82, 83, 84 ]  - atom:   20    pair_distance: 8.92755248    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 85, 86, 87, 88 ]  - atom:   25    pair_distance: 2.96704951    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 89, 90 ]  - atom:   26    pair_distance: 3.92060328    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 91, 92 ]  - atom:   27    pair_distance: 7.67460251    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 93, 94 ]  - atom:   28    pair_distance: 8.09118477    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 95, 96 ]  - atom:   29    pair_distance: 4.58540723    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 97, 98, 99, 100 ]  - atom:   30    pair_distance: 5.25297123    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 101, 102, 103, 104 ]  - atom:   31    pair_distance: 8.43339198    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 105, 106, 107, 108 ]  - atom:   32    pair_distance: 8.81418445    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 109, 110, 111, 112 ]  - atom:   49    pair_distance: 4.93801331    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 113, 114, 115, 116 ]  - atom:   50    pair_distance: 4.93801331    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 117, 118, 119, 120 ]  - atom:   53    pair_distance: 6.05033488    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: [ 121, 122, 123, 124, 125, 126 ]  - atom:   54    pair_distance: 6.05033488    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: [ 127, 128, 129, 130, 131, 132 ]  - atom:   61    pair_distance: 6.38648066    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: [ 133, 134, 135, 136, 137, 138 ]  - atom:   62    pair_distance: 7.82452184    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: [ 139, 140, 141, 142, 143, 144 ]  - atom:   63    pair_distance: 2.91154993    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:   64    pair_distance: 5.37709307    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:   65    pair_distance: 8.07665083    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 157, 158, 159, 160 ]  - atom:   66    pair_distance: 9.25571690    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 161, 162, 163, 164 ]  - atom:   67    pair_distance: 5.73779369    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 165, 166, 167, 168 ]  - atom:   68    pair_distance: 7.30467544    displacements:    - [  0.0079563299166244,  0.0000000000000000,  0.0060577895521244 ]    - [ -0.0079563299166244,  0.0000000000000000, -0.0060577895521244 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    displacement_ids: [ 169, 170, 171, 172 ]  - 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atom:   69    pair_distance: 7.61388373    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: [ 7867, 7868, 7869, 7870, 7871, 7872 ]  - atom:   71    pair_distance: 5.06568981    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: [ 7873, 7874, 7875, 7876, 7877, 7878 ]  - atom:   97    pair_distance: 3.86206996    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7879, 7880, 7881, 7882 ]  - atom:   99    pair_distance: 8.06298488    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7883, 7884, 7885, 7886 ]  - atom:  101    pair_distance: 3.86206996    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7887, 7888, 7889, 7890 ]  - atom:  103    pair_distance: 8.06298488    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7891, 7892, 7893, 7894 ]  - atom:  105    pair_distance: 6.27381366    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7895, 7896, 7897, 7898 ]  - atom:  107    pair_distance: 9.45816465    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7899, 7900, 7901, 7902 ]  - atom:  109    pair_distance: 3.94711026    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7903, 7904, 7905, 7906 ]  - atom:  110    pair_distance: 7.93847846    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7907, 7908, 7909, 7910 ]  - atom:  113    pair_distance: 3.94711026    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7911, 7912, 7913, 7914 ]  - atom:  114    pair_distance: 7.93847846    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7915, 7916, 7917, 7918 ]  - atom:  117    pair_distance: 6.32651822    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7919, 7920, 7921, 7922 ]  - atom:  118    pair_distance: 9.35225073    displacements:    - [  0.0069741132296156,  0.0071667108676505,  0.0000000000000000 ]    - [ -0.0069741132296156, -0.0071667108676505,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]    - [  0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]    displacement_ids: [ 7923, 7924, 7925, 7926 ]  - atom:  121    pair_distance: 0.00000000    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7927, 7928 ]  - atom:  122    pair_distance: 6.88765279    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7929, 7930 ]  - atom:  123    pair_distance: 7.07786273    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7931, 7932 ]  - atom:  124    pair_distance: 9.87602662    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7933, 7934 ]  - atom:  125    pair_distance: 3.49608019    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7935, 7936 ]  - atom:  126    pair_distance: 7.72413993    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7937, 7938 ]  - atom:  127    pair_distance: 7.89422051    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7939, 7940 ]  - atom:  128    pair_distance: 10.47656807    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7941, 7942 ]  - atom:  129    pair_distance: 3.49608019    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7943, 7944 ]  - atom:  130    pair_distance: 7.72413993    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7945, 7946 ]  - atom:  131    pair_distance: 7.89422051    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7947, 7948 ]  - atom:  132    pair_distance: 10.47656807    displacements:    - [  0.0061595997908175,  0.0063297037641677,  0.0046897953766494 ]    - [ -0.0061595997908175, -0.0063297037641677, -0.0046897953766494 ]    displacement_ids: [ 7949, 7950 ]  - atom:  133    pair_distance: 4.93801331    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: [ 7951, 7952, 7953, 7954, 7955, 7956 ]  - atom:  137    pair_distance: 6.05033488    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: [ 7957, 7958, 7959, 7960, 7961, 7962 ]  - atom:  141    pair_distance: 6.05033488    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: [ 7963, 7964, 7965, 7966, 7967, 7968 ]displacement_pair_info:  number_of_singles: 24  number_of_pairs: 7944  duplicated_supercell_ids: # 0 means perfect supercell  - [ 2457, 49 ]  - [ 2937, 50 ]  - [ 3417, 51 ]  - [ 3673, 52 ]  - [ 3929, 53 ]  - [ 4409, 54 ]  - [ 2458, 305 ]  - [ 2938, 306 ]  - [ 3418, 307 ]  - [ 3674, 308 ]  - [ 3930, 309 ]  - [ 4410, 310 ]  - [ 2459, 577 ]  - [ 2939, 578 ]  - [ 3419, 579 ]  - [ 3675, 580 ]  - [ 3931, 581 ]  - [ 4411, 582 ]  - [ 2460, 1057 ]  - [ 2940, 1058 ]  - [ 3420, 1059 ]  - [ 3676, 1060 ]  - [ 3932, 1061 ]  - [ 4412, 1062 ]  - [ 2461, 1545 ]  - [ 2941, 1546 ]  - [ 3421, 1547 ]  - [ 3677, 1548 ]  - [ 3933, 1549 ]  - [ 4413, 1550 ]  - [ 2462, 2025 ]  - [ 2942, 2026 ]  - [ 3422, 2027 ]  - [ 3678, 2028 ]  - [ 3934, 2029 ]  - [ 4414, 2030 ]  - [ 5403, 859 ]  - [ 5659, 860 ]  - [ 5404, 1339 ]  - [ 5660, 1340 ]  - [ 5915, 1811 ]  - [ 6173, 1812 ]  - [ 5916, 2291 ]  - [ 6174, 2292 ]  - [ 6943, 939 ]  - [ 7199, 940 ]  - [ 6944, 1419 ]  - [ 7200, 1420 ]  - [ 7455, 1895 ]  - [ 7713, 1896 ]  - [ 7456, 2375 ]  - [ 7714, 2376 ]  - [ 4913, 2777 ]  - [ 5169, 2778 ]  - [ 5441, 2779 ]  - [ 5697, 2780 ]  - [ 5961, 2781 ]  - [ 6219, 2782 ]  - [ 4914, 3257 ]  - [ 5170, 3258 ]  - [ 5442, 3259 ]  - [ 5698, 3260 ]  - [ 5962, 3261 ]  - [ 6220, 3262 ]  - [ 4915, 3585 ]  - [ 5171, 3586 ]  - [ 5443, 3587 ]  - [ 5699, 3588 ]  - [ 5963, 3589 ]  - [ 6221, 3590 ]  - [ 4916, 3841 ]  - [ 5172, 3842 ]  - [ 5444, 3843 ]  - [ 5700, 3844 ]  - [ 5964, 3845 ]  - [ 6222, 3846 ]  - [ 4917, 4241 ]  - [ 5173, 4242 ]  - [ 5445, 4243 ]  - [ 5701, 4244 ]  - [ 5965, 4245 ]  - [ 6223, 4246 ]  - [ 4918, 4721 ]  - [ 5174, 4722 ]  - [ 5446, 4723 ]  - [ 5702, 4724 ]  - [ 5966, 4725 ]  - [ 6224, 4726 ]  - [ 7503, 4327 ]  - [ 7761, 4328 ]  - [ 7504, 4807 ]  - [ 7762, 4808 ]  - [ 7111, 5615 ]  - [ 7367, 5616 ]  - [ 7112, 5871 ]  - [ 7368, 5872 ]  - [ 7623, 6125 ]  - [ 7881, 6126 ]  - [ 7624, 6383 ]  - [ 7882, 6384 ]  - [ 1020, 0 ]  - [ 540, 0 ]  - [ 1019, 0 ]  - [ 539, 0 ]  - [ 1980, 0 ]  - [ 1500, 0 ]  - [ 1979, 0 ]  - [ 1499, 0 ]  - [ 4484, 0 ]  - [ 4004, 0 ]  - [ 4483, 0 ]  - [ 4003, 0 ]