# Fileset

[phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/39549f3a-f735-47de-b463-4ffaa216588b/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 LaPb6ClO7 / C2/m (12) / materials id 556523](https://mdr.nims.go.jp/datasets/e554cb68-63ff-4e1c-bf91-e06f8aeb3cbe)

## Fulltext

phono3py:  version: "3.21.0"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.177031930059675,    -4.045324025000001,     0.000000000000000 ] # a  - [     9.177031930059675,     4.045324025000001,     0.000000000000000 ] # b  - [    -4.451138757709521,     0.000000000000000,     8.266765592132282 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Pb # 3    coordinates: [  0.798054505068239,  0.798054505068239,  0.718238635390574 ]    mass: 207.200000  - symbol: Pb # 4    coordinates: [  0.894429476483100,  0.361125231658722,  0.546905487283530 ]    mass: 207.200000  - symbol: Pb # 5    coordinates: [  0.951020378199106,  0.951020378199106,  0.175399477427197 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.557458030534869,  0.557458030534869,  0.759148617367823 ]    mass: 207.200000  - symbol: Pb # 7    coordinates: [  0.638874768341277,  0.105570523516901,  0.453094512716470 ]    mass: 207.200000  - symbol: Pb # 8    coordinates: [  0.654177915222240,  0.654177915222240,  0.216287530182686 ]    mass: 207.200000  - symbol: Pb # 9    coordinates: [  0.345822084777760,  0.345822084777760,  0.783712469817314 ]    mass: 207.200000  - symbol: Pb # 10    coordinates: [  0.442541969465131,  0.442541969465131,  0.240851382632177 ]    mass: 207.200000  - symbol: Pb # 11    coordinates: [  0.201945494931761,  0.201945494931761,  0.281761364609426 ]    mass: 207.200000  - symbol: Pb # 12    coordinates: [  0.361125231658722,  0.894429476483100,  0.546905487283530 ]    mass: 207.200000  - symbol: Pb # 13    coordinates: [  0.105570523516900,  0.638874768341278,  0.453094512716470 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.048979621800894,  0.048979621800894,  0.824600522572803 ]    mass: 207.200000  - symbol: Cl # 15    coordinates: [  0.725114941638326,  0.274885058361674,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.274885058361673,  0.725114941638327,  0.000000000000000 ]    mass: 35.453000  - symbol: O # 17    coordinates: [  0.523302531886709,  0.960795045429671,  0.268253916450339 ]    mass: 15.999400  - symbol: O # 18    coordinates: [  0.668695284599997,  0.668695284599997,  0.992967070825277 ]    mass: 15.999400  - symbol: O # 19    coordinates: [  0.349563337703149,  0.349563337703149,  0.379732979514479 ]    mass: 15.999400  - symbol: O # 20    coordinates: [  0.325473462504756,  0.883862498114862,  0.754524448394172 ]    mass: 15.999400  - symbol: O # 21    coordinates: [  0.883862498114862,  0.325473462504756,  0.754524448394172 ]    mass: 15.999400  - symbol: O # 22    coordinates: [  0.674526537495244,  0.116137501885138,  0.245475551605828 ]    mass: 15.999400  - symbol: O # 23    coordinates: [  0.331304715400003,  0.331304715400003,  0.007032929174723 ]    mass: 15.999400  - symbol: O # 24    coordinates: [  0.116137501885138,  0.674526537495244,  0.245475551605828 ]    mass: 15.999400  - symbol: O # 25    coordinates: [  0.960795045429671,  0.523302531886709,  0.268253916450339 ]    mass: 15.999400  - symbol: O # 26    coordinates: [  0.178459989814303,  0.178459989814303,  0.031352972777567 ]    mass: 15.999400  - symbol: O # 27    coordinates: [  0.039204954570329,  0.476697468113291,  0.731746083549661 ]    mass: 15.999400  - symbol: O # 28    coordinates: [  0.650436662296851,  0.650436662296851,  0.620267020485521 ]    mass: 15.999400  - symbol: O # 29    coordinates: [  0.821540010185697,  0.821540010185697,  0.968647027222433 ]    mass: 15.999400  - symbol: O # 30    coordinates: [  0.476697468113292,  0.039204954570328,  0.731746083549661 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.054483846608644,    -0.123599493368149,     0.029336160388973 ] # a*  - [     0.054483846608644,     0.123599493368149,     0.029336160388973 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120966294357219 ] # c*unit_cell:  lattice:  - [    18.354063860119350,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.090648050000002,     0.000000000000000 ] # b  - [    -4.451138757709521,     0.000000000000000,     8.266765592132282 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Pb # 5    coordinates: [  0.798054505068239,  0.000000000000000,  0.718238635390574 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 6    coordinates: [  0.627777354070911,  0.733347877587811,  0.546905487283530 ]    mass: 207.200000    reduced_to: 6  - symbol: Pb # 7    coordinates: [  0.951020378199106,  0.000000000000000,  0.175399477427197 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 8    coordinates: [  0.557458030534869,  0.000000000000000,  0.759148617367823 ]    mass: 207.200000    reduced_to: 8  - symbol: Pb # 9    coordinates: [  0.872222645929089,  0.233347877587812,  0.453094512716470 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.654177915222240,  0.000000000000000,  0.216287530182686 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.845822084777760,  0.500000000000000,  0.783712469817314 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.942541969465131,  0.500000000000000,  0.240851382632177 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 13    coordinates: [  0.701945494931761,  0.500000000000000,  0.281761364609426 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.627777354070911,  0.266652122412189,  0.546905487283530 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 15    coordinates: [  0.872222645929089,  0.766652122412189,  0.453094512716470 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.548979621800894,  0.500000000000000,  0.824600522572803 ]    mass: 207.200000    reduced_to: 16  - symbol: Pb # 17    coordinates: [  0.298054505068239,  0.500000000000000,  0.718238635390574 ]    mass: 207.200000    reduced_to: 5  - symbol: Pb # 18    coordinates: [  0.127777354070911,  0.233347877587812,  0.546905487283530 ]    mass: 207.200000    reduced_to: 6  - symbol: Pb # 19    coordinates: [  0.451020378199106,  0.500000000000000,  0.175399477427197 ]    mass: 207.200000    reduced_to: 7  - symbol: Pb # 20    coordinates: [  0.057458030534869,  0.500000000000000,  0.759148617367823 ]    mass: 207.200000    reduced_to: 8  - symbol: Pb # 21    coordinates: [  0.372222645929089,  0.733347877587812,  0.453094512716470 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 22    coordinates: [  0.154177915222240,  0.500000000000000,  0.216287530182686 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 23    coordinates: [  0.345822084777760,  0.000000000000000,  0.783712469817314 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 24    coordinates: [  0.442541969465131,  0.000000000000000,  0.240851382632177 ]    mass: 207.200000    reduced_to: 12  - symbol: Pb # 25    coordinates: [  0.201945494931761,  0.000000000000000,  0.281761364609426 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 26    coordinates: [  0.127777354070911,  0.766652122412189,  0.546905487283530 ]    mass: 207.200000    reduced_to: 14  - symbol: Pb # 27    coordinates: [  0.372222645929089,  0.266652122412188,  0.453094512716470 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 28    coordinates: [  0.048979621800894,  0.000000000000000,  0.824600522572803 ]    mass: 207.200000    reduced_to: 16  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.274885058361674,  0.000000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.725114941638327,  0.000000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.774885058361673,  0.000000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.225114941638327,  0.000000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: O # 33    coordinates: [  0.742048788658190,  0.218746256771481,  0.268253916450339 ]    mass: 15.999400    reduced_to: 33  - symbol: O # 34    coordinates: [  0.668695284599997,  0.000000000000000,  0.992967070825277 ]    mass: 15.999400    reduced_to: 34  - symbol: O # 35    coordinates: [  0.849563337703149,  0.500000000000000,  0.379732979514479 ]    mass: 15.999400    reduced_to: 35  - symbol: O # 36    coordinates: [  0.604667980309809,  0.279194517805053,  0.754524448394172 ]    mass: 15.999400    reduced_to: 36  - symbol: O # 37    coordinates: [  0.604667980309809,  0.720805482194947,  0.754524448394172 ]    mass: 15.999400    reduced_to: 37  - symbol: O # 38    coordinates: [  0.895332019690191,  0.220805482194947,  0.245475551605828 ]    mass: 15.999400    reduced_to: 38  - symbol: O # 39    coordinates: [  0.831304715400003,  0.500000000000000,  0.007032929174723 ]    mass: 15.999400    reduced_to: 39  - symbol: O # 40    coordinates: [  0.895332019690191,  0.779194517805053,  0.245475551605828 ]    mass: 15.999400    reduced_to: 40  - symbol: O # 41    coordinates: [  0.742048788658190,  0.781253743228519,  0.268253916450339 ]    mass: 15.999400    reduced_to: 41  - symbol: O # 42    coordinates: [  0.678459989814303,  0.500000000000000,  0.031352972777567 ]    mass: 15.999400    reduced_to: 42  - symbol: O # 43    coordinates: [  0.757951211341810,  0.718746256771481,  0.731746083549661 ]    mass: 15.999400    reduced_to: 43  - symbol: O # 44    coordinates: [  0.650436662296851,  0.000000000000000,  0.620267020485521 ]    mass: 15.999400    reduced_to: 44  - symbol: O # 45    coordinates: [  0.821540010185697,  0.000000000000000,  0.968647027222433 ]    mass: 15.999400    reduced_to: 45  - symbol: O # 46    coordinates: [  0.757951211341810,  0.281253743228518,  0.731746083549661 ]    mass: 15.999400    reduced_to: 46  - symbol: O # 47    coordinates: [  0.242048788658190,  0.718746256771481,  0.268253916450339 ]    mass: 15.999400    reduced_to: 33  - symbol: O # 48    coordinates: [  0.168695284599997,  0.500000000000000,  0.992967070825277 ]    mass: 15.999400    reduced_to: 34  - symbol: O # 49    coordinates: [  0.349563337703149,  0.000000000000000,  0.379732979514479 ]    mass: 15.999400    reduced_to: 35  - symbol: O # 50    coordinates: [  0.104667980309809,  0.779194517805053,  0.754524448394172 ]    mass: 15.999400    reduced_to: 36  - symbol: O # 51    coordinates: [  0.104667980309809,  0.220805482194947,  0.754524448394172 ]    mass: 15.999400    reduced_to: 37  - symbol: O # 52    coordinates: [  0.395332019690191,  0.720805482194947,  0.245475551605828 ]    mass: 15.999400    reduced_to: 38  - symbol: O # 53    coordinates: [  0.331304715400003,  0.000000000000000,  0.007032929174723 ]    mass: 15.999400    reduced_to: 39  - symbol: O # 54    coordinates: [  0.395332019690191,  0.279194517805053,  0.245475551605828 ]    mass: 15.999400    reduced_to: 40  - symbol: O # 55    coordinates: [  0.242048788658190,  0.281253743228518,  0.268253916450339 ]    mass: 15.999400    reduced_to: 41  - symbol: O # 56    coordinates: [  0.178459989814303,  0.000000000000000,  0.031352972777567 ]    mass: 15.999400    reduced_to: 42  - symbol: O # 57    coordinates: [  0.257951211341810,  0.218746256771481,  0.731746083549661 ]    mass: 15.999400    reduced_to: 43  - symbol: O # 58    coordinates: [  0.150436662296852,  0.500000000000000,  0.620267020485521 ]    mass: 15.999400    reduced_to: 44  - symbol: O # 59    coordinates: [  0.321540010185697,  0.500000000000000,  0.968647027222433 ]    mass: 15.999400    reduced_to: 45  - symbol: O # 60    coordinates: [  0.257951211341810,  0.781253743228519,  0.731746083549661 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [    18.354063860119350,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.181296100000004,     0.000000000000000 ] # b  - [    -4.451138757709521,     0.000000000000000,     8.266765592132282 ] # c  points:  - symbol: La # 1    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 8    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: Pb # 9    coordinates: [  0.798054505068239,  0.000000000000000,  0.718238635390574 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.798054505068239,  0.500000000000000,  0.718238635390574 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 11    coordinates: [  0.627777354070911,  0.366673938793905,  0.546905487283530 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 12    coordinates: [  0.627777354070911,  0.866673938793906,  0.546905487283530 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 13    coordinates: [  0.951020378199106,  0.000000000000000,  0.175399477427197 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 14    coordinates: [  0.951020378199106,  0.500000000000000,  0.175399477427197 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 15    coordinates: [  0.557458030534869,  0.000000000000000,  0.759148617367823 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 16    coordinates: [  0.557458030534869,  0.500000000000000,  0.759148617367823 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 17    coordinates: [  0.872222645929089,  0.116673938793906,  0.453094512716470 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.872222645929089,  0.616673938793906,  0.453094512716470 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.654177915222240,  0.000000000000000,  0.216287530182686 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.654177915222240,  0.500000000000000,  0.216287530182686 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.845822084777760,  0.250000000000000,  0.783712469817314 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 22    coordinates: [  0.845822084777760,  0.750000000000000,  0.783712469817314 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 23    coordinates: [  0.942541969465131,  0.250000000000000,  0.240851382632177 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 24    coordinates: [  0.942541969465131,  0.750000000000000,  0.240851382632177 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 25    coordinates: [  0.701945494931761,  0.250000000000000,  0.281761364609426 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.701945494931761,  0.750000000000000,  0.281761364609426 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 27    coordinates: [  0.627777354070911,  0.133326061206094,  0.546905487283530 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.627777354070911,  0.633326061206094,  0.546905487283530 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 29    coordinates: [  0.872222645929089,  0.383326061206095,  0.453094512716470 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 30    coordinates: [  0.872222645929089,  0.883326061206094,  0.453094512716470 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 31    coordinates: [  0.548979621800894,  0.250000000000000,  0.824600522572803 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.548979621800894,  0.750000000000000,  0.824600522572803 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 33    coordinates: [  0.298054505068239,  0.250000000000000,  0.718238635390574 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 34    coordinates: [  0.298054505068239,  0.750000000000000,  0.718238635390574 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 35    coordinates: [  0.127777354070911,  0.116673938793906,  0.546905487283530 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 36    coordinates: [  0.127777354070911,  0.616673938793906,  0.546905487283530 ]    mass: 207.200000    reduced_to: 11  - symbol: Pb # 37    coordinates: [  0.451020378199106,  0.250000000000000,  0.175399477427197 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 38    coordinates: [  0.451020378199106,  0.750000000000000,  0.175399477427197 ]    mass: 207.200000    reduced_to: 13  - symbol: Pb # 39    coordinates: [  0.057458030534869,  0.250000000000000,  0.759148617367823 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 40    coordinates: [  0.057458030534869,  0.750000000000000,  0.759148617367823 ]    mass: 207.200000    reduced_to: 15  - symbol: Pb # 41    coordinates: [  0.372222645929089,  0.366673938793906,  0.453094512716470 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 42    coordinates: [  0.372222645929089,  0.866673938793906,  0.453094512716470 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 43    coordinates: [  0.154177915222240,  0.250000000000000,  0.216287530182686 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 44    coordinates: [  0.154177915222240,  0.750000000000000,  0.216287530182686 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 45    coordinates: [  0.345822084777760,  0.000000000000000,  0.783712469817314 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 46    coordinates: [  0.345822084777760,  0.500000000000000,  0.783712469817314 ]    mass: 207.200000    reduced_to: 21  - symbol: Pb # 47    coordinates: [  0.442541969465131,  0.000000000000000,  0.240851382632177 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 48    coordinates: [  0.442541969465131,  0.500000000000000,  0.240851382632177 ]    mass: 207.200000    reduced_to: 23  - symbol: Pb # 49    coordinates: [  0.201945494931761,  0.000000000000000,  0.281761364609426 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 50    coordinates: [  0.201945494931761,  0.500000000000000,  0.281761364609426 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 51    coordinates: [  0.127777354070911,  0.383326061206095,  0.546905487283530 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 52    coordinates: [  0.127777354070911,  0.883326061206094,  0.546905487283530 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 53    coordinates: [  0.372222645929089,  0.133326061206094,  0.453094512716470 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 54    coordinates: [  0.372222645929089,  0.633326061206094,  0.453094512716470 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 55    coordinates: [  0.048979621800894,  0.000000000000000,  0.824600522572803 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 56    coordinates: [  0.048979621800894,  0.500000000000000,  0.824600522572803 ]    mass: 207.200000    reduced_to: 31  - symbol: Cl # 57    coordinates: [  0.000000000000000,  0.137442529180837,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.637442529180837,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 59    coordinates: [  0.000000000000000,  0.362557470819164,  0.000000000000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 60    coordinates: [  0.000000000000000,  0.862557470819163,  0.000000000000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 61    coordinates: [  0.500000000000000,  0.387442529180836,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 62    coordinates: [  0.500000000000000,  0.887442529180837,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 63    coordinates: [  0.500000000000000,  0.112557470819163,  0.000000000000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 64    coordinates: [  0.500000000000000,  0.612557470819163,  0.000000000000000 ]    mass: 35.453000    reduced_to: 59  - symbol: O # 65    coordinates: [  0.742048788658190,  0.109373128385740,  0.268253916450339 ]    mass: 15.999400    reduced_to: 65  - symbol: O # 66    coordinates: [  0.742048788658190,  0.609373128385741,  0.268253916450339 ]    mass: 15.999400    reduced_to: 65  - symbol: O # 67    coordinates: [  0.668695284599997,  0.000000000000000,  0.992967070825277 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 68    coordinates: [  0.668695284599997,  0.500000000000000,  0.992967070825277 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 69    coordinates: [  0.849563337703149,  0.250000000000000,  0.379732979514479 ]    mass: 15.999400    reduced_to: 69  - symbol: O # 70    coordinates: [  0.849563337703149,  0.750000000000000,  0.379732979514479 ]    mass: 15.999400    reduced_to: 69  - symbol: O # 71    coordinates: [  0.604667980309809,  0.139597258902526,  0.754524448394172 ]    mass: 15.999400    reduced_to: 71  - symbol: O # 72    coordinates: [  0.604667980309809,  0.639597258902526,  0.754524448394172 ]    mass: 15.999400    reduced_to: 71  - symbol: O # 73    coordinates: [  0.604667980309809,  0.360402741097474,  0.754524448394172 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 74    coordinates: [  0.604667980309809,  0.860402741097474,  0.754524448394172 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 75    coordinates: [  0.895332019690191,  0.110402741097474,  0.245475551605828 ]    mass: 15.999400    reduced_to: 75  - symbol: O # 76    coordinates: [  0.895332019690191,  0.610402741097474,  0.245475551605828 ]    mass: 15.999400    reduced_to: 75  - symbol: O # 77    coordinates: [  0.831304715400003,  0.250000000000000,  0.007032929174723 ]    mass: 15.999400    reduced_to: 77  - symbol: O # 78    coordinates: [  0.831304715400003,  0.750000000000000,  0.007032929174723 ]    mass: 15.999400    reduced_to: 77  - symbol: O # 79    coordinates: [  0.895332019690191,  0.389597258902526,  0.245475551605828 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 80    coordinates: [  0.895332019690191,  0.889597258902526,  0.245475551605828 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 81    coordinates: [  0.742048788658190,  0.390626871614260,  0.268253916450339 ]    mass: 15.999400    reduced_to: 81  - symbol: O # 82    coordinates: [  0.742048788658190,  0.890626871614260,  0.268253916450339 ]    mass: 15.999400    reduced_to: 81  - symbol: O # 83    coordinates: [  0.678459989814303,  0.250000000000000,  0.031352972777567 ]    mass: 15.999400    reduced_to: 83  - symbol: O # 84    coordinates: [  0.678459989814303,  0.750000000000000,  0.031352972777567 ]    mass: 15.999400    reduced_to: 83  - symbol: O # 85    coordinates: [  0.757951211341810,  0.359373128385740,  0.731746083549661 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 86    coordinates: [  0.757951211341810,  0.859373128385740,  0.731746083549661 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 87    coordinates: [  0.650436662296851,  0.000000000000000,  0.620267020485521 ]    mass: 15.999400    reduced_to: 87  - symbol: O # 88    coordinates: [  0.650436662296851,  0.500000000000000,  0.620267020485521 ]    mass: 15.999400    reduced_to: 87  - symbol: O # 89    coordinates: [  0.821540010185697,  0.000000000000000,  0.968647027222433 ]    mass: 15.999400    reduced_to: 89  - symbol: O # 90    coordinates: [  0.821540010185697,  0.500000000000000,  0.968647027222433 ]    mass: 15.999400    reduced_to: 89  - symbol: O # 91    coordinates: [  0.757951211341810,  0.140626871614259,  0.731746083549661 ]    mass: 15.999400    reduced_to: 91  - symbol: O # 92    coordinates: [  0.757951211341810,  0.640626871614259,  0.731746083549661 ]    mass: 15.999400    reduced_to: 91  - symbol: O # 93    coordinates: [  0.242048788658190,  0.359373128385740,  0.268253916450339 ]    mass: 15.999400    reduced_to: 65  - symbol: O # 94    coordinates: [  0.242048788658190,  0.859373128385740,  0.268253916450339 ]    mass: 15.999400    reduced_to: 65  - symbol: O # 95    coordinates: [  0.168695284599997,  0.250000000000000,  0.992967070825277 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 96    coordinates: [  0.168695284599997,  0.750000000000000,  0.992967070825277 ]    mass: 15.999400    reduced_to: 67  - symbol: O # 97    coordinates: [  0.349563337703149,  0.000000000000000,  0.379732979514479 ]    mass: 15.999400    reduced_to: 69  - symbol: O # 98    coordinates: [  0.349563337703149,  0.500000000000000,  0.379732979514479 ]    mass: 15.999400    reduced_to: 69  - symbol: O # 99    coordinates: [  0.104667980309809,  0.389597258902526,  0.754524448394172 ]    mass: 15.999400    reduced_to: 71  - symbol: O # 100    coordinates: [  0.104667980309809,  0.889597258902526,  0.754524448394172 ]    mass: 15.999400    reduced_to: 71  - symbol: O # 101    coordinates: [  0.104667980309809,  0.110402741097474,  0.754524448394172 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 102    coordinates: [  0.104667980309809,  0.610402741097474,  0.754524448394172 ]    mass: 15.999400    reduced_to: 73  - symbol: O # 103    coordinates: [  0.395332019690191,  0.360402741097474,  0.245475551605828 ]    mass: 15.999400    reduced_to: 75  - symbol: O # 104    coordinates: [  0.395332019690191,  0.860402741097474,  0.245475551605828 ]    mass: 15.999400    reduced_to: 75  - symbol: O # 105    coordinates: [  0.331304715400003,  0.000000000000000,  0.007032929174723 ]    mass: 15.999400    reduced_to: 77  - symbol: O # 106    coordinates: [  0.331304715400003,  0.500000000000000,  0.007032929174723 ]    mass: 15.999400    reduced_to: 77  - symbol: O # 107    coordinates: [  0.395332019690191,  0.139597258902526,  0.245475551605828 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 108    coordinates: [  0.395332019690191,  0.639597258902526,  0.245475551605828 ]    mass: 15.999400    reduced_to: 79  - symbol: O # 109    coordinates: [  0.242048788658190,  0.140626871614259,  0.268253916450339 ]    mass: 15.999400    reduced_to: 81  - symbol: O # 110    coordinates: [  0.242048788658190,  0.640626871614259,  0.268253916450339 ]    mass: 15.999400    reduced_to: 81  - symbol: O # 111    coordinates: [  0.178459989814303,  0.000000000000000,  0.031352972777567 ]    mass: 15.999400    reduced_to: 83  - symbol: O # 112    coordinates: [  0.178459989814303,  0.500000000000000,  0.031352972777567 ]    mass: 15.999400    reduced_to: 83  - symbol: O # 113    coordinates: [  0.257951211341810,  0.109373128385740,  0.731746083549661 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 114    coordinates: [  0.257951211341810,  0.609373128385741,  0.731746083549661 ]    mass: 15.999400    reduced_to: 85  - symbol: O # 115    coordinates: [  0.150436662296852,  0.250000000000000,  0.620267020485521 ]    mass: 15.999400    reduced_to: 87  - symbol: O # 116    coordinates: [  0.150436662296852,  0.750000000000000,  0.620267020485521 ]    mass: 15.999400    reduced_to: 87  - symbol: O # 117    coordinates: [  0.321540010185697,  0.250000000000000,  0.968647027222433 ]    mass: 15.999400    reduced_to: 89  - symbol: O # 118    coordinates: [  0.321540010185697,  0.750000000000000,  0.968647027222433 ]    mass: 15.999400    reduced_to: 89  - symbol: O # 119    coordinates: [  0.257951211341810,  0.390626871614260,  0.731746083549661 ]    mass: 15.999400    reduced_to: 91  - symbol: O # 120    coordinates: [  0.257951211341810,  0.890626871614260,  0.731746083549661 ]    mass: 15.999400    reduced_to: 91nac:  born_effective_charge:  - # 1 (La)    - [  4.102453699333332, -0.096629090000000,  0.013170610000000 ]    - [ -0.043297740000000,  4.174257130000000, -0.251013510000000 ]    - [ -0.010471050000000, -0.123866030000000,  4.160797881333333 ]  - # 2 (La)    - [  4.102453699333332,  0.096629090000000,  0.013170610000000 ]    - [  0.043297740000000,  4.174257130000000,  0.251013510000000 ]    - [ -0.010471050000000,  0.123866030000000,  4.160797881333333 ]  - # 3 (Pb)    - [  2.321174429333333,  0.000000000000000,  0.084649940000000 ]    - [  0.000000000000000,  3.359700450000000,  0.000000000000000 ]    - [ -0.326146580000000,  0.000000000000000,  2.552952001333333 ]  - # 4 (Pb)    - [  2.320103319333334, -0.006813990000000, -0.091553940000000 ]    - [ -0.028549830000000,  2.307261840000000,  0.379790470000000 ]    - [ -0.006870520000000,  0.246696940000000,  2.806863561333333 ]  - # 5 (Pb)    - [  2.999751219333334,  0.000000000000000, -0.036572500000000 ]    - [  0.000000000000000,  3.983655310000001,  0.000000000000000 ]    - [  0.269253870000000,  0.000000000000000,  2.381162181333333 ]  - # 6 (Pb)    - [  2.759728389333334,  0.000000000000000, -0.225745850000000 ]    - [  0.000000000000000,  3.449247460000000,  0.000000000000000 ]    - [  0.206352320000000,  0.000000000000000,  2.645632991333333 ]  - # 7 (Pb)    - [  2.320103319333334,  0.006813990000000, -0.091553940000000 ]    - [  0.028549830000000,  2.307261840000000, -0.379790470000000 ]    - [ -0.006870520000000, -0.246696940000000,  2.806863561333333 ]  - # 8 (Pb)    - [  2.928348099333334,  0.000000000000000,  0.255882870000000 ]    - [  0.000000000000000,  3.455123360000001,  0.000000000000000 ]    - [ -0.085909820000000,  0.000000000000000,  2.640255561333333 ]  - # 9 (Pb)    - [  2.928348099333334,  0.000000000000000,  0.255882870000000 ]    - [  0.000000000000000,  3.455123360000001,  0.000000000000000 ]    - [ -0.085909820000000,  0.000000000000000,  2.640255561333333 ]  - # 10 (Pb)    - [  2.759728389333334,  0.000000000000000, -0.225745850000000 ]    - [  0.000000000000000,  3.449247460000000,  0.000000000000000 ]    - [  0.206352320000000,  0.000000000000000,  2.645632991333333 ]  - # 11 (Pb)    - [  2.321174429333333,  0.000000000000000,  0.084649940000000 ]    - [  0.000000000000000,  3.359700450000000,  0.000000000000000 ]    - [ -0.326146580000000,  0.000000000000000,  2.552952001333333 ]  - # 12 (Pb)    - [  2.320103319333334,  0.006813990000000, -0.091553940000000 ]    - [  0.028549830000000,  2.307261840000000, -0.379790470000000 ]    - [ -0.006870520000000, -0.246696940000000,  2.806863561333333 ]  - # 13 (Pb)    - [  2.320103319333334, -0.006813990000000, -0.091553940000000 ]    - [ -0.028549830000000,  2.307261840000000,  0.379790470000000 ]    - [ -0.006870520000000,  0.246696940000000,  2.806863561333333 ]  - # 14 (Pb)    - [  2.999751219333334,  0.000000000000000, -0.036572500000000 ]    - [  0.000000000000000,  3.983655310000001,  0.000000000000000 ]    - [  0.269253870000000,  0.000000000000000,  2.381162181333333 ]  - # 15 (Cl)    - [ -2.008009290666666,  0.000000000000000,  0.117849900000000 ]    - [  0.000000000000000, -2.244231759999999,  0.000000000000000 ]    - [  0.094987590000000,  0.000000000000000, -1.777827508666667 ]  - # 16 (Cl)    - [ -2.008009290666666,  0.000000000000000,  0.117849900000000 ]    - [  0.000000000000000, -2.244231759999999,  0.000000000000000 ]    - [  0.094987590000000,  0.000000000000000, -1.777827508666667 ]  - # 17 (O)    - [ -2.569757770666666, -0.536105290000000, -0.722425400000000 ]    - [ -0.644836430000000, -3.078053910000000, -0.455612480000000 ]    - [ -0.490729450000000, -0.347846720000000, -2.256229648666666 ]  - # 18 (O)    - [ -2.346462990666666,  0.000000000000000, -0.022013660000000 ]    - [  0.000000000000000, -2.189966739999999,  0.000000000000000 ]    - [  0.047937360000000,  0.000000000000000, -3.501355788666667 ]  - # 19 (O)    - [ -2.961638570666666,  0.000000000000000,  0.002099320000000 ]    - [  0.000000000000000, -4.278843570000000,  0.000000000000000 ]    - [  0.037643620000000,  0.000000000000000, -1.625089038666667 ]  - # 20 (O)    - [ -2.552172170666666,  0.406966220000000,  0.802175790000000 ]    - [  0.489292400000000, -3.010285719999999, -0.464016420000000 ]    - [  0.507340570000000, -0.328077510000000, -2.469247028666667 ]  - # 21 (O)    - [ -2.552172170666666, -0.406966220000000,  0.802175790000000 ]    - [ -0.489292400000000, -3.010285719999999,  0.464016420000000 ]    - [  0.507340570000000,  0.328077510000000, -2.469247028666667 ]  - # 22 (O)    - [ -2.552172170666666,  0.406966220000000,  0.802175790000000 ]    - [  0.489292400000000, -3.010285719999999, -0.464016420000000 ]    - [  0.507340570000000, -0.328077510000000, -2.469247028666667 ]  - # 23 (O)    - [ -2.346462990666666,  0.000000000000000, -0.022013660000000 ]    - [  0.000000000000000, -2.189966739999999,  0.000000000000000 ]    - [  0.047937360000000,  0.000000000000000, -3.501355788666667 ]  - # 24 (O)    - [ -2.552172170666666, -0.406966220000000,  0.802175790000000 ]    - [ -0.489292400000000, -3.010285719999999,  0.464016420000000 ]    - [  0.507340570000000,  0.328077510000000, -2.469247028666667 ]  - # 25 (O)    - [ -2.569757770666666,  0.536105290000000, -0.722425400000000 ]    - [  0.644836430000000, -3.078053910000000,  0.455612480000000 ]    - [ -0.490729450000000,  0.347846720000000, -2.256229648666666 ]  - # 26 (O)    - [ -2.191691740666666,  0.000000000000000, -0.165713530000000 ]    - [  0.000000000000000, -2.146786060000000,  0.000000000000000 ]    - [ -0.253128510000000,  0.000000000000000, -3.639302048666667 ]  - # 27 (O)    - [ -2.569757770666666,  0.536105290000000, -0.722425400000000 ]    - [  0.644836430000000, -3.078053910000000,  0.455612480000000 ]    - [ -0.490729450000000,  0.347846720000000, -2.256229648666666 ]  - # 28 (O)    - [ -2.961638570666666,  0.000000000000000,  0.002099320000000 ]    - [  0.000000000000000, -4.278843570000000,  0.000000000000000 ]    - [  0.037643620000000,  0.000000000000000, -1.625089038666667 ]  - # 29 (O)    - [ -2.191691740666666,  0.000000000000000, -0.165713530000000 ]    - [  0.000000000000000, -2.146786060000000,  0.000000000000000 ]    - [ -0.253128510000000,  0.000000000000000, -3.639302048666667 ]  - # 30 (O)    - [ -2.569757770666666, -0.536105290000000, -0.722425400000000 ]    - [ -0.644836430000000, -3.078053910000000, -0.455612480000000 ]    - [ -0.490729450000000, -0.347846720000000, -2.256229648666666 ]  dielectric_constant:    - [  5.798061680000000,  0.000000000000000, -0.056607690000000 ]    - [  0.000000000000000,  6.285561270000000,  0.000000000000000 ]    - [ -0.056616000000000,  0.000000000000000,  5.757844340000000 ]  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:    - [  0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 73, 74, 75, 76, 77, 78 ]  - atom:    2    pair_distance: 8.09064805    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 79, 80, 81, 82, 83, 84 ]  - atom:    3    pair_distance: 4.04532403    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 85, 86, 87, 88, 89, 90 ]  - atom:    4    pair_distance: 4.04532403    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 91, 92, 93, 94, 95, 96 ]  - atom:    5    pair_distance: 10.02908578    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 97, 98, 99, 100, 101, 102 ]  - atom:    6    pair_distance: 10.02908578    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 103, 104, 105, 106, 107, 108 ]  - atom:    7    pair_distance: 9.17703193    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 109, 110, 111, 112, 113, 114 ]  - atom:    8    pair_distance: 12.23423479    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 115, 116, 117, 118, 119, 120 ]  - atom:    9    pair_distance: 6.84171321    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 121, 122, 123, 124, 125, 126 ]  - atom:   10    pair_distance: 3.75229886    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 127, 128, 129, 130, 131, 132 ]  - atom:   11    pair_distance: 3.75488570    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 133, 134, 135, 136, 137, 138 ]  - atom:   12    pair_distance: 8.79645973    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 139, 140, 141, 142, 143, 144 ]  - atom:   13    pair_distance: 6.88361175    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 145, 146, 147, 148, 149, 150 ]  - atom:   14    pair_distance: 3.82816114    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 151, 152, 153, 154, 155, 156 ]  - atom:   15    pair_distance: 6.84438163    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 157, 158, 159, 160, 161, 162 ]  - atom:   16    pair_distance: 3.75716208    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 163, 164, 165, 166, 167, 168 ]  - atom:   17    pair_distance: 5.61728025    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 169, 170, 171, 172, 173, 174 ]  - atom:   18    pair_distance: 5.41975910    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 175, 176, 177, 178, 179, 180 ]  - atom:   19    pair_distance: 6.88648569    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 181, 182, 183, 184, 185, 186 ]  - atom:   20    pair_distance: 3.83332653    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 187, 188, 189, 190, 191, 192 ]  - atom:   21    pair_distance: 3.83332653    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 193, 194, 195, 196, 197, 198 ]  - atom:   22    pair_distance: 6.88648569    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 199, 200, 201, 202, 203, 204 ]  - atom:   23    pair_distance: 3.75716208    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 205, 206, 207, 208, 209, 210 ]  - atom:   24    pair_distance: 6.84438163    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 211, 212, 213, 214, 215, 216 ]  - atom:   25    pair_distance: 3.75229886    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 217, 218, 219, 220, 221, 222 ]  - atom:   26    pair_distance: 6.84171321    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 223, 224, 225, 226, 227, 228 ]  - atom:   27    pair_distance: 5.41975910    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 229, 230, 231, 232, 233, 234 ]  - atom:   28    pair_distance: 5.61728025    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 235, 236, 237, 238, 239, 240 ]  - atom:   29    pair_distance: 3.75488570    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 241, 242, 243, 244, 245, 246 ]  - atom:   30    pair_distance: 8.79645973    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 247, 248, 249, 250, 251, 252 ]  - atom:   31    pair_distance: 3.82816114    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 253, 254, 255, 256, 257, 258 ]  - atom:   32    pair_distance: 6.88361175    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 259, 260, 261, 262, 263, 264 ]  - atom:   33    pair_distance: 7.68703765    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 265, 266, 267, 268, 269, 270 ]  - atom:   34    pair_distance: 9.58226699    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 271, 272, 273, 274, 275, 276 ]  - atom:   35    pair_distance: 7.62614593    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 277, 278, 279, 280, 281, 282 ]  - atom:   36    pair_distance: 7.48184823    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 283, 284, 285, 286, 287, 288 ]  - atom:   37    pair_distance: 6.74419640    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 289, 290, 291, 292, 293, 294 ]  - atom:   38    pair_distance: 8.84383842    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 295, 296, 297, 298, 299, 300 ]  - 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[ -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]    - [  0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]    - [  0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41833, 41834, 41835, 41836, 41837, 41838 ]  - atom:  100    pair_distance: 9.53644607    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41839, 41840, 41841, 41842, 41843, 41844 ]  - atom:  103    pair_distance: 6.64400067    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41845, 41846, 41847, 41848, 41849, 41850 ]  - atom:  104    pair_distance: 8.98298957    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41851, 41852, 41853, 41854, 41855, 41856 ]  - atom:  105    pair_distance: 7.45895269    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41857, 41858, 41859, 41860, 41861, 41862 ]  - atom:  111    pair_distance: 10.02908578    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41863, 41864, 41865, 41866, 41867, 41868 ]  - atom:  113    pair_distance: 7.21621056    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41869, 41870, 41871, 41872, 41873, 41874 ]  - atom:  114    pair_distance: 8.98394881    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 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41875, 41876, 41877, 41878, 41879, 41880 ]  - atom:  115    pair_distance: 7.75882663    displacements:    - [  0.0075011082319800,  0.0066131214484630,  0.0000000000000000 ]    - [ -0.0075011082319800, -0.0066131214484630,  0.0000000000000000 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41881, 41882, 41883, 41884 ]  - atom:  116    pair_distance: 11.20972688    displacements:    - [  0.0075011082319800,  0.0066131214484630,  0.0000000000000000 ]    - [ -0.0075011082319800, -0.0066131214484630,  0.0000000000000000 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41885, 41886, 41887, 41888 ]  - atom:  117    pair_distance: 6.29320503    displacements:    - [  0.0075011082319800,  0.0066131214484630,  0.0000000000000000 ]    - [ -0.0075011082319800, -0.0066131214484630,  0.0000000000000000 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41889, 41890, 41891, 41892 ]  - atom:  118    pair_distance: 10.25002514    displacements:    - [  0.0075011082319800,  0.0066131214484630,  0.0000000000000000 ]    - [ -0.0075011082319800, -0.0066131214484630,  0.0000000000000000 ]    - [ -0.0047408359321135,  0.0000000000000000,  0.0088047983886504 ]    - [  0.0047408359321135,  0.0000000000000000, -0.0088047983886504 ]    displacement_ids: [ 41893, 41894, 41895, 41896 ]displacement_pair_info:  number_of_singles: 72  number_of_pairs: 41824  duplicated_supercell_ids: # 0 means perfect supercell  - [ 4393, 121 ]  - [ 4781, 122 ]  - [ 5169, 123 ]  - [ 5889, 124 ]  - [ 6609, 125 ]  - [ 6997, 126 ]  - [ 4394, 841 ]  - [ 4782, 842 ]  - [ 5170, 843 ]  - [ 5890, 844 ]  - [ 6610, 845 ]  - [ 6998, 846 ]  - [ 4395, 1561 ]  - [ 4783, 1562 ]  - [ 5171, 1563 ]  - [ 5891, 1564 ]  - [ 6611, 1565 ]  - [ 6999, 1566 ]  - [ 4396, 2281 ]  - [ 4784, 2282 ]  - [ 5172, 2283 ]  - [ 5892, 2284 ]  - [ 6612, 2285 ]  - [ 7000, 2286 ]  - [ 4397, 3001 ]  - [ 4785, 3002 ]  - [ 5173, 3003 ]  - [ 5893, 3004 ]  - [ 6613, 3005 ]  - [ 7001, 3006 ]  - [ 4398, 3721 ]  - [ 4786, 3722 ]  - [ 5174, 3723 ]  - [ 5894, 3724 ]  - [ 6614, 3725 ]  - [ 7002, 3726 ]  - [ 7385, 133 ]  - [ 8105, 134 ]  - [ 8825, 135 ]  - [ 9545, 136 ]  - [ 10265, 137 ]  - [ 10985, 138 ]  - [ 7386, 853 ]  - [ 8106, 854 ]  - [ 8826, 855 ]  - [ 9546, 856 ]  - [ 10266, 857 ]  - [ 10986, 858 ]  - [ 7387, 1573 ]  - [ 8107, 1574 ]  - [ 8827, 1575 ]  - [ 9547, 1576 ]  - [ 10267, 1577 ]  - [ 10987, 1578 ]  - [ 7388, 2293 ]  - [ 8108, 2294 ]  - [ 8828, 2295 ]  - [ 9548, 2296 ]  - [ 10268, 2297 ]  - [ 10988, 2298 ]  - [ 7389, 3013 ]  - [ 8109, 3014 ]  - [ 8829, 3015 ]  - [ 9549, 3016 ]  - [ 10269, 3017 ]  - [ 10989, 3018 ]  - [ 7390, 3733 ]  - [ 8110, 3734 ]  - [ 8830, 3735 ]  - [ 9550, 3736 ]  - [ 10270, 3737 ]  - [ 10990, 3738 ]  - [ 11705, 145 ]  - [ 12093, 146 ]  - [ 12481, 147 ]  - [ 13201, 148 ]  - [ 13921, 149 ]  - [ 14309, 150 ]  - [ 11706, 865 ]  - [ 12094, 866 ]  - [ 12482, 867 ]  - [ 13202, 868 ]  - [ 13922, 869 ]  - [ 14310, 870 ]  - [ 11707, 1585 ]  - [ 12095, 1586 ]  - [ 12483, 1587 ]  - [ 13203, 1588 ]  - [ 13923, 1589 ]  - [ 14311, 1590 ]  - [ 11708, 2305 ]  - [ 12096, 2306 ]  - [ 12484, 2307 ]  - [ 13204, 2308 ]  - [ 13924, 2309 ]  - [ 14312, 2310 ]  - [ 11709, 3025 ]  - [ 12097, 3026 ]  - [ 12485, 3027 ]  - [ 13205, 3028 ]  - [ 13925, 3029 ]  - [ 14313, 3030 ]  - [ 11710, 3745 ]  - [ 12098, 3746 ]  - [ 12486, 3747 ]  - [ 13206, 3748 ]  - [ 13926, 3749 ]  - [ 14314, 3750 ]  - [ 14697, 157 ]  - [ 15085, 158 ]  - [ 15473, 159 ]  - [ 16193, 160 ]  - [ 16913, 161 ]  - [ 17301, 162 ]  - [ 14698, 877 ]  - [ 15086, 878 ]  - [ 15474, 879 ]  - [ 16194, 880 ]  - [ 16914, 881 ]  - [ 17302, 882 ]  - [ 14699, 1597 ]  - [ 15087, 1598 ]  - [ 15475, 1599 ]  - [ 16195, 1600 ]  - [ 16915, 1601 ]  - [ 17303, 1602 ]  - [ 14700, 2317 ]  - [ 15088, 2318 ]  - [ 15476, 2319 ]  - [ 16196, 2320 ]  - [ 16916, 2321 ]  - [ 17304, 2322 ]  - [ 14701, 3037 ]  - [ 15089, 3038 ]  - [ 15477, 3039 ]  - [ 16197, 3040 ]  - [ 16917, 3041 ]  - [ 17305, 3042 ]  - [ 14702, 3757 ]  - [ 15090, 3758 ]  - [ 15478, 3759 ]  - [ 16198, 3760 ]  - [ 16918, 3761 ]  - [ 17306, 3762 ]  - [ 17689, 181 ]  - [ 18077, 182 ]  - [ 18465, 183 ]  - [ 19185, 184 ]  - [ 19905, 185 ]  - [ 20293, 186 ]  - [ 17690, 901 ]  - [ 18078, 902 ]  - [ 18466, 903 ]  - [ 19186, 904 ]  - [ 19906, 905 ]  - [ 20294, 906 ]  - [ 17691, 1621 ]  - [ 18079, 1622 ]  - [ 18467, 1623 ]  - [ 19187, 1624 ]  - [ 19907, 1625 ]  - [ 20295, 1626 ]  - [ 17692, 2341 ]  - [ 18080, 2342 ]  - [ 18468, 2343 ]  - [ 19188, 2344 ]  - [ 19908, 2345 ]  - [ 20296, 2346 ]  - [ 17693, 3061 ]  - [ 18081, 3062 ]  - [ 18469, 3063 ]  - [ 19189, 3064 ]  - [ 19909, 3065 ]  - [ 20297, 3066 ]  - [ 17694, 3781 ]  - [ 18082, 3782 ]  - [ 18470, 3783 ]  - [ 19190, 3784 ]  - [ 19910, 3785 ]  - [ 20298, 3786 ]  - [ 20681, 409 ]  - [ 21401, 410 ]  - [ 22121, 411 ]  - [ 22481, 412 ]  - [ 22841, 413 ]  - [ 23561, 414 ]  - [ 20682, 1129 ]  - [ 21402, 1130 ]  - [ 22122, 1131 ]  - [ 22482, 1132 ]  - [ 22842, 1133 ]  - [ 23562, 1134 ]  - [ 20683, 1849 ]  - [ 21403, 1850 ]  - [ 22123, 1851 ]  - [ 22483, 1852 ]  - [ 22843, 1853 ]  - [ 23563, 1854 ]  - [ 20684, 2569 ]  - [ 21404, 2570 ]  - [ 22124, 2571 ]  - [ 22484, 2572 ]  - [ 22844, 2573 ]  - [ 23564, 2574 ]  - [ 20685, 3289 ]  - [ 21405, 3290 ]  - [ 22125, 3291 ]  - [ 22485, 3292 ]  - [ 22845, 3293 ]  - [ 23565, 3294 ]  - [ 20686, 4009 ]  - [ 21406, 4010 ]  - [ 22126, 4011 ]  - [ 22486, 4012 ]  - [ 22846, 4013 ]  - [ 23566, 4014 ]  - [ 24281, 457 ]  - [ 25001, 458 ]  - [ 25721, 459 ]  - [ 26441, 460 ]  - [ 27161, 461 ]  - [ 27881, 462 ]  - [ 24282, 1177 ]  - [ 25002, 1178 ]  - [ 25722, 1179 ]  - [ 26442, 1180 ]  - [ 27162, 1181 ]  - [ 27882, 1182 ]  - [ 24283, 1897 ]  - [ 25003, 1898 ]  - [ 25723, 1899 ]  - [ 26443, 1900 ]  - [ 27163, 1901 ]  - [ 27883, 1902 ]  - [ 24284, 2617 ]  - [ 25004, 2618 ]  - [ 25724, 2619 ]  - [ 26444, 2620 ]  - [ 27164, 2621 ]  - [ 27884, 2622 ]  - [ 24285, 3337 ]  - [ 25005, 3338 ]  - [ 25725, 3339 ]  - [ 26445, 3340 ]  - [ 27165, 3341 ]  - [ 27885, 3342 ]  - [ 24286, 4057 ]  - [ 25006, 4058 ]  - [ 25726, 4059 ]  - [ 26446, 4060 ]  - [ 27166, 4061 ]  - [ 27886, 4062 ]  - [ 28601, 469 ]  - [ 28989, 470 ]  - [ 29377, 471 ]  - [ 30097, 472 ]  - [ 30817, 473 ]  - [ 31205, 474 ]  - [ 28602, 1189 ]  - [ 28990, 1190 ]  - [ 29378, 1191 ]  - [ 30098, 1192 ]  - [ 30818, 1193 ]  - [ 31206, 1194 ]  - [ 28603, 1909 ]  - [ 28991, 1910 ]  - [ 29379, 1911 ]  - [ 30099, 1912 ]  - [ 30819, 1913 ]  - [ 31207, 1914 ]  - [ 28604, 2629 ]  - [ 28992, 2630 ]  - [ 29380, 2631 ]  - [ 30100, 2632 ]  - [ 30820, 2633 ]  - [ 31208, 2634 ]  - [ 28605, 3349 ]  - [ 28993, 3350 ]  - [ 29381, 3351 ]  - [ 30101, 3352 ]  - [ 30821, 3353 ]  - [ 31209, 3354 ]  - [ 28606, 4069 ]  - [ 28994, 4070 ]  - [ 29382, 4071 ]  - [ 30102, 4072 ]  - [ 30822, 4073 ]  - [ 31210, 4074 ]  - [ 31593, 481 ]  - [ 31981, 482 ]  - [ 32369, 483 ]  - [ 33089, 484 ]  - [ 33809, 485 ]  - [ 34197, 486 ]  - [ 31594, 1201 ]  - [ 31982, 1202 ]  - [ 32370, 1203 ]  - [ 33090, 1204 ]  - [ 33810, 1205 ]  - [ 34198, 1206 ]  - [ 31595, 1921 ]  - [ 31983, 1922 ]  - [ 32371, 1923 ]  - [ 33091, 1924 ]  - [ 33811, 1925 ]  - [ 34199, 1926 ]  - [ 31596, 2641 ]  - [ 31984, 2642 ]  - [ 32372, 2643 ]  - [ 33092, 2644 ]  - [ 33812, 2645 ]  - [ 34200, 2646 ]  - [ 31597, 3361 ]  - [ 31985, 3362 ]  - [ 32373, 3363 ]  - [ 33093, 3364 ]  - [ 33813, 3365 ]  - [ 34201, 3366 ]  - [ 31598, 4081 ]  - [ 31986, 4082 ]  - [ 32374, 4083 ]  - [ 33094, 4084 ]  - [ 33814, 4085 ]  - [ 34202, 4086 ]  - [ 34585, 493 ]  - [ 35305, 494 ]  - [ 36025, 495 ]  - [ 36745, 496 ]  - [ 37465, 497 ]  - [ 38185, 498 ]  - [ 34586, 1213 ]  - [ 35306, 1214 ]  - [ 36026, 1215 ]  - [ 36746, 1216 ]  - [ 37466, 1217 ]  - [ 38186, 1218 ]  - [ 34587, 1933 ]  - [ 35307, 1934 ]  - [ 36027, 1935 ]  - [ 36747, 1936 ]  - [ 37467, 1937 ]  - [ 38187, 1938 ]  - [ 34588, 2653 ]  - [ 35308, 2654 ]  - [ 36028, 2655 ]  - [ 36748, 2656 ]  - [ 37468, 2657 ]  - [ 38188, 2658 ]  - [ 34589, 3373 ]  - [ 35309, 3374 ]  - [ 36029, 3375 ]  - [ 36749, 3376 ]  - [ 37469, 3377 ]  - [ 38189, 3378 ]  - [ 34590, 4093 ]  - [ 35310, 4094 ]  - [ 36030, 4095 ]  - [ 36750, 4096 ]  - [ 37470, 4097 ]  - [ 38190, 4098 ]  - [ 38905, 565 ]  - [ 39293, 566 ]  - [ 39681, 567 ]  - [ 40401, 568 ]  - [ 41121, 569 ]  - [ 41509, 570 ]  - [ 38906, 1285 ]  - [ 39294, 1286 ]  - [ 39682, 1287 ]  - [ 40402, 1288 ]  - [ 41122, 1289 ]  - [ 41510, 1290 ]  - [ 38907, 2005 ]  - [ 39295, 2006 ]  - [ 39683, 2007 ]  - [ 40403, 2008 ]  - [ 41123, 2009 ]  - [ 41511, 2010 ]  - [ 38908, 2725 ]  - [ 39296, 2726 ]  - [ 39684, 2727 ]  - [ 40404, 2728 ]  - [ 41124, 2729 ]  - [ 41512, 2730 ]  - [ 38909, 3445 ]  - [ 39297, 3446 ]  - [ 39685, 3447 ]  - [ 40405, 3448 ]  - [ 41125, 3449 ]  - [ 41513, 3450 ]  - [ 38910, 4165 ]  - [ 39298, 4166 ]  - [ 39686, 4167 ]  - [ 40406, 4168 ]  - [ 41126, 4169 ]  - [ 41514, 4170 ]  - [ 7433, 4425 ]  - [ 8153, 4426 ]  - [ 8873, 4427 ]  - [ 9593, 4428 ]  - [ 10313, 4429 ]  - [ 11033, 4430 ]  - [ 7434, 4813 ]  - [ 8154, 4814 ]  - [ 8874, 4815 ]  - [ 9594, 4816 ]  - [ 10314, 4817 ]  - [ 11034, 4818 ]  - [ 7435, 5229 ]  - [ 8155, 5230 ]  - [ 8875, 5231 ]  - [ 9595, 5232 ]  - [ 10315, 5233 ]  - [ 11035, 5234 ]  - [ 7436, 5949 ]  - [ 8156, 5950 ]  - [ 8876, 5951 ]  - [ 9596, 5952 ]  - [ 10316, 5953 ]  - [ 11036, 5954 ]  - [ 7437, 6641 ]  - [ 8157, 6642 ]  - [ 8877, 6643 ]  - [ 9597, 6644 ]  - [ 10317, 6645 ]  - [ 11037, 6646 ]  - [ 7438, 7029 ]  - [ 8158, 7030 ]  - [ 8878, 7031 ]  - [ 9598, 7032 ]  - [ 10318, 7033 ]  - [ 11038, 7034 ]  - [ 12531, 5243 ]  - [ 13251, 5244 ]  - [ 12532, 5963 ]  - [ 13252, 5964 ]  - [ 13947, 6655 ]  - [ 14335, 6656 ]  - [ 13948, 7043 ]  - [ 14336, 7044 ]  - [ 15523, 5255 ]  - [ 16243, 5256 ]  - [ 15524, 5975 ]  - [ 16244, 5976 ]  - [ 16939, 6663 ]  - [ 17327, 6664 ]  - [ 16940, 7051 ]  - [ 17328, 7052 ]  - [ 18515, 5279 ]  - [ 19235, 5280 ]  - [ 18516, 5999 ]  - [ 19236, 6000 ]  - [ 19931, 6683 ]  - [ 20319, 6684 ]  - [ 19932, 7071 ]  - [ 20320, 7072 ]  - [ 20729, 4577 ]  - [ 21449, 4578 ]  - [ 22145, 4579 ]  - [ 22505, 4580 ]  - [ 22889, 4581 ]  - [ 23609, 4582 ]  - [ 20730, 4965 ]  - [ 21450, 4966 ]  - [ 22146, 4967 ]  - [ 22506, 4968 ]  - [ 22890, 4969 ]  - [ 23610, 4970 ]  - [ 20731, 5505 ]  - [ 21451, 5506 ]  - [ 22147, 5507 ]  - [ 22507, 5508 ]  - [ 22891, 5509 ]  - [ 23611, 5510 ]  - [ 20732, 6225 ]  - [ 21452, 6226 ]  - [ 22148, 6227 ]  - [ 22508, 6228 ]  - [ 22892, 6229 ]  - [ 23612, 6230 ]  - [ 20733, 6793 ]  - [ 21453, 6794 ]  - [ 22149, 6795 ]  - [ 22509, 6796 ]  - [ 22893, 6797 ]  - [ 23613, 6798 ]  - [ 20734, 7181 ]  - [ 21454, 7182 ]  - [ 22150, 7183 ]  - [ 22510, 7184 ]  - [ 22894, 7185 ]  - [ 23614, 7186 ]  - [ 24329, 4601 ]  - [ 25049, 4602 ]  - [ 25769, 4603 ]  - [ 26489, 4604 ]  - [ 27209, 4605 ]  - [ 27929, 4606 ]  - [ 24330, 4989 ]  - [ 25050, 4990 ]  - [ 25770, 4991 ]  - [ 26490, 4992 ]  - [ 27210, 4993 ]  - [ 27930, 4994 ]  - [ 24331, 5553 ]  - [ 25051, 5554 ]  - [ 25771, 5555 ]  - [ 26491, 5556 ]  - [ 27211, 5557 ]  - [ 27931, 5558 ]  - [ 24332, 6273 ]  - [ 25052, 6274 ]  - [ 25772, 6275 ]  - [ 26492, 6276 ]  - [ 27212, 6277 ]  - [ 27932, 6278 ]  - [ 24333, 6817 ]  - [ 25053, 6818 ]  - [ 25773, 6819 ]  - [ 26493, 6820 ]  - [ 27213, 6821 ]  - [ 27933, 6822 ]  - [ 24334, 7205 ]  - [ 25054, 7206 ]  - [ 25774, 7207 ]  - [ 26494, 7208 ]  - [ 27214, 7209 ]  - [ 27934, 7210 ]  - [ 29427, 5567 ]  - [ 30147, 5568 ]  - [ 29428, 6287 ]  - [ 30148, 6288 ]  - [ 30843, 6831 ]  - [ 31231, 6832 ]  - [ 30844, 7219 ]  - [ 31232, 7220 ]  - [ 31617, 4621 ]  - [ 32005, 4622 ]  - [ 32417, 4623 ]  - [ 33137, 4624 ]  - [ 33833, 4625 ]  - [ 34221, 4626 ]  - [ 31618, 5009 ]  - [ 32006, 5010 ]  - [ 32418, 5011 ]  - [ 33138, 5012 ]  - [ 33834, 5013 ]  - [ 34222, 5014 ]  - [ 31619, 5577 ]  - [ 32007, 5578 ]  - [ 32419, 5579 ]  - [ 33139, 5580 ]  - [ 33835, 5581 ]  - [ 34223, 5582 ]  - [ 31620, 6297 ]  - 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