# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad1a1c14-7caf-43f1-a509-ea0dae055945/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

[Ab-initio phonon calculation for LiSi6Bi9O26 / P-3 (147) / materials id 772721](https://mdr.nims.go.jp/datasets/ecd5384d-cfe7-48ae-864a-b7210b32e5a2)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-3"  number: 147  Hall_symbol: "-P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.586558459999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.793279250000000,     8.302203150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.961559930000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.251192440000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.748807560000000 ]    mass: 6.941000  - symbol: Si # 3    coordinates: [  0.030940500000000,  0.405931860000000,  0.129784990000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.022253350000000,  0.399811330000000,  0.628010970000000 ]    mass: 28.085500  - symbol: Si # 5    coordinates: [  0.600188670000000,  0.622442030000000,  0.628010970000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.594068140000000,  0.625008640000000,  0.129784990000000 ]    mass: 28.085500  - symbol: Si # 7    coordinates: [  0.377557970000000,  0.977746650000000,  0.628010970000000 ]    mass: 28.085500  - symbol: Si # 8    coordinates: [  0.374991360000000,  0.969059500000000,  0.129784990000000 ]    mass: 28.085500  - symbol: Si # 9    coordinates: [  0.625008640000000,  0.030940500000000,  0.870215010000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.622442030000000,  0.022253350000000,  0.371989030000000 ]    mass: 28.085500  - symbol: Si # 11    coordinates: [  0.405931860000000,  0.374991360000000,  0.870215010000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.399811330000000,  0.377557970000000,  0.371989030000000 ]    mass: 28.085500  - symbol: Si # 13    coordinates: [  0.969059500000000,  0.594068140000000,  0.870215010000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.977746650000000,  0.600188670000000,  0.371989030000000 ]    mass: 28.085500  - symbol: Bi # 15    coordinates: [  0.989669390000000,  0.230536570000000,  0.873096020000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.991112870000000,  0.231318430000000,  0.373702530000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.758501930000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.482096250000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.015953180000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.240867190000000,  0.010330610000000,  0.873096020000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.240205570000000,  0.008887130000000,  0.373702530000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.230536570000000,  0.240867190000000,  0.126903980000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.231318430000000,  0.240205570000000,  0.626297470000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.769463430000000,  0.759132810000000,  0.873096020000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.768681570000000,  0.759794430000000,  0.373702530000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.759794430000000,  0.991112870000000,  0.626297470000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.759132810000000,  0.989669390000000,  0.126903980000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.517903750000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.984046820000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.241498070000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.008887130000000,  0.768681570000000,  0.626297470000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.010330610000000,  0.769463430000000,  0.126903980000000 ]    mass: 208.980400  - symbol: O  # 33    coordinates: [  0.067000730000000,  0.304030460000000,  0.211972660000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.082453240000000,  0.327237290000000,  0.716447910000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.095220040000000,  0.352250230000000,  0.534146140000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.106616370000000,  0.364814970000000,  0.033842260000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.136069940000000,  0.601728230000000,  0.143331100000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.119356590000000,  0.596372380000000,  0.638520280000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.342130590000000,  0.503031780000000,  0.877849790000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.320835920000000,  0.493107990000000,  0.372698210000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.172272050000000,  0.679164080000000,  0.372698210000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.160901200000000,  0.657869410000000,  0.877849790000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.398271770000000,  0.534341700000000,  0.143331100000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.403627620000000,  0.522984210000000,  0.638520280000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.623716120000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.883779150000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.116220850000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.376283880000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.258198590000000,  0.893383630000000,  0.033842260000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.244784070000000,  0.917546760000000,  0.716447910000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.257030200000000,  0.904779960000000,  0.534146140000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.237029730000000,  0.932999270000000,  0.211972660000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.496968220000000,  0.839098800000000,  0.877849790000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.506892010000000,  0.827727950000000,  0.372698210000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.465658300000000,  0.863930060000000,  0.143331100000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.477015790000000,  0.880643410000000,  0.638520280000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.635185030000000,  0.741801410000000,  0.033842260000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.647749770000000,  0.742969800000000,  0.534146140000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.672762710000000,  0.755215930000000,  0.716447910000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.695969540000000,  0.762970270000000,  0.211972660000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.364814970000000,  0.258198590000000,  0.966157740000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.304030460000000,  0.237029730000000,  0.788027340000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.352250230000000,  0.257030200000000,  0.465853860000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.327237290000000,  0.244784070000000,  0.283552090000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.534341700000000,  0.136069940000000,  0.856668900000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.522984210000000,  0.119356590000000,  0.361479720000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.493107990000000,  0.172272050000000,  0.627301790000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.503031780000000,  0.160901200000000,  0.122150210000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.742969800000000,  0.095220040000000,  0.465853860000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.755215930000000,  0.082453240000000,  0.283552090000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.741801410000000,  0.106616370000000,  0.966157740000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.762970270000000,  0.067000730000000,  0.788027340000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.601728230000000,  0.465658300000000,  0.856668900000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.596372380000000,  0.477015790000000,  0.361479720000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.827727950000000,  0.320835920000000,  0.627301790000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.839098800000000,  0.342130590000000,  0.122150210000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.679164080000000,  0.506892010000000,  0.627301790000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.657869410000000,  0.496968220000000,  0.122150210000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.863930060000000,  0.398271770000000,  0.856668900000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.880643410000000,  0.403627620000000,  0.361479720000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.904779960000000,  0.647749770000000,  0.465853860000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.893383630000000,  0.635185030000000,  0.966157740000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.932999270000000,  0.695969540000000,  0.788027340000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.917546760000000,  0.672762710000000,  0.283552090000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.104312721084215,     0.060224977930588,     0.000000000000000 ] # a*  - [    -0.000000000251289,     0.120449955358597,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071625234215501 ] # c*unit_cell:  lattice:  - [     9.586558459999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.793279250000000,     8.302203150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.961559930000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.251192440000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.748807560000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.030940500000000,  0.405931860000000,  0.129784990000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.022253350000000,  0.399811330000000,  0.628010970000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.600188670000000,  0.622442030000000,  0.628010970000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.594068140000000,  0.625008640000000,  0.129784990000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.377557970000000,  0.977746650000000,  0.628010970000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.374991360000000,  0.969059500000000,  0.129784990000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.625008640000000,  0.030940500000000,  0.870215010000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.622442030000000,  0.022253350000000,  0.371989030000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.405931860000000,  0.374991360000000,  0.870215010000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.399811330000000,  0.377557970000000,  0.371989030000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.969059500000000,  0.594068140000000,  0.870215010000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.977746650000000,  0.600188670000000,  0.371989030000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.989669390000000,  0.230536570000000,  0.873096020000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.991112870000000,  0.231318430000000,  0.373702530000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.758501930000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.482096250000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.015953180000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.240867190000000,  0.010330610000000,  0.873096020000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.240205570000000,  0.008887130000000,  0.373702530000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.230536570000000,  0.240867190000000,  0.126903980000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.231318430000000,  0.240205570000000,  0.626297470000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.769463430000000,  0.759132810000000,  0.873096020000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.768681570000000,  0.759794430000000,  0.373702530000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.759794430000000,  0.991112870000000,  0.626297470000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.759132810000000,  0.989669390000000,  0.126903980000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.517903750000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.984046820000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.241498070000000 ]    mass: 208.980400    reduced_to: 30  - symbol: Bi # 31    coordinates: [  0.008887130000000,  0.768681570000000,  0.626297470000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.010330610000000,  0.769463430000000,  0.126903980000000 ]    mass: 208.980400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.067000730000000,  0.304030460000000,  0.211972660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.082453240000000,  0.327237290000000,  0.716447910000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.095220040000000,  0.352250230000000,  0.534146140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.106616370000000,  0.364814970000000,  0.033842260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.136069940000000,  0.601728230000000,  0.143331100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.119356590000000,  0.596372380000000,  0.638520280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.342130590000000,  0.503031780000000,  0.877849790000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.320835920000000,  0.493107990000000,  0.372698210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.172272050000000,  0.679164080000000,  0.372698210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.160901200000000,  0.657869410000000,  0.877849790000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.398271770000000,  0.534341700000000,  0.143331100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.403627620000000,  0.522984210000000,  0.638520280000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.623716120000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.883779150000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.116220850000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.376283880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.258198590000000,  0.893383630000000,  0.033842260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.244784070000000,  0.917546760000000,  0.716447910000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.257030200000000,  0.904779960000000,  0.534146140000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.237029730000000,  0.932999270000000,  0.211972660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.496968220000000,  0.839098800000000,  0.877849790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.506892010000000,  0.827727950000000,  0.372698210000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.465658300000000,  0.863930060000000,  0.143331100000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.477015790000000,  0.880643410000000,  0.638520280000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.635185030000000,  0.741801410000000,  0.033842260000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.647749770000000,  0.742969800000000,  0.534146140000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.672762710000000,  0.755215930000000,  0.716447910000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.695969540000000,  0.762970270000000,  0.211972660000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.364814970000000,  0.258198590000000,  0.966157740000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.304030460000000,  0.237029730000000,  0.788027340000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.352250230000000,  0.257030200000000,  0.465853860000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.327237290000000,  0.244784070000000,  0.283552090000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.534341700000000,  0.136069940000000,  0.856668900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.522984210000000,  0.119356590000000,  0.361479720000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.493107990000000,  0.172272050000000,  0.627301790000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.503031780000000,  0.160901200000000,  0.122150210000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.742969800000000,  0.095220040000000,  0.465853860000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.755215930000000,  0.082453240000000,  0.283552090000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.741801410000000,  0.106616370000000,  0.966157740000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.762970270000000,  0.067000730000000,  0.788027340000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.601728230000000,  0.465658300000000,  0.856668900000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.596372380000000,  0.477015790000000,  0.361479720000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.827727950000000,  0.320835920000000,  0.627301790000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.839098800000000,  0.342130590000000,  0.122150210000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.679164080000000,  0.506892010000000,  0.627301790000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.657869410000000,  0.496968220000000,  0.122150210000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.863930060000000,  0.398271770000000,  0.856668900000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.880643410000000,  0.403627620000000,  0.361479720000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.904779960000000,  0.647749770000000,  0.465853860000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.893383630000000,  0.635185030000000,  0.966157740000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.932999270000000,  0.695969540000000,  0.788027340000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.917546760000000,  0.672762710000000,  0.283552090000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [     9.586558459999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -4.793279250000000,     8.302203150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.961559930000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.251192440000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.748807560000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.030940500000000,  0.405931860000000,  0.129784990000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.022253350000000,  0.399811330000000,  0.628010970000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.600188670000000,  0.622442030000000,  0.628010970000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.594068140000000,  0.625008640000000,  0.129784990000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.377557970000000,  0.977746650000000,  0.628010970000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.374991360000000,  0.969059500000000,  0.129784990000000 ]    mass: 28.085500    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.625008640000000,  0.030940500000000,  0.870215010000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.622442030000000,  0.022253350000000,  0.371989030000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.405931860000000,  0.374991360000000,  0.870215010000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.399811330000000,  0.377557970000000,  0.371989030000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.969059500000000,  0.594068140000000,  0.870215010000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.977746650000000,  0.600188670000000,  0.371989030000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.989669390000000,  0.230536570000000,  0.873096020000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.991112870000000,  0.231318430000000,  0.373702530000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.758501930000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.482096250000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.015953180000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.240867190000000,  0.010330610000000,  0.873096020000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.240205570000000,  0.008887130000000,  0.373702530000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.230536570000000,  0.240867190000000,  0.126903980000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.231318430000000,  0.240205570000000,  0.626297470000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.769463430000000,  0.759132810000000,  0.873096020000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.768681570000000,  0.759794430000000,  0.373702530000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.759794430000000,  0.991112870000000,  0.626297470000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.759132810000000,  0.989669390000000,  0.126903980000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.517903750000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.984046820000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.241498070000000 ]    mass: 208.980400    reduced_to: 30  - symbol: Bi # 31    coordinates: [  0.008887130000000,  0.768681570000000,  0.626297470000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.010330610000000,  0.769463430000000,  0.126903980000000 ]    mass: 208.980400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.067000730000000,  0.304030460000000,  0.211972660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.082453240000000,  0.327237290000000,  0.716447910000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.095220040000000,  0.352250230000000,  0.534146140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.106616370000000,  0.364814970000000,  0.033842260000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.136069940000000,  0.601728230000000,  0.143331100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.119356590000000,  0.596372380000000,  0.638520280000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.342130590000000,  0.503031780000000,  0.877849790000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.320835920000000,  0.493107990000000,  0.372698210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.172272050000000,  0.679164080000000,  0.372698210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.160901200000000,  0.657869410000000,  0.877849790000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.398271770000000,  0.534341700000000,  0.143331100000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.403627620000000,  0.522984210000000,  0.638520280000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.623716120000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.883779150000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.116220850000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.376283880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.258198590000000,  0.893383630000000,  0.033842260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.244784070000000,  0.917546760000000,  0.716447910000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.257030200000000,  0.904779960000000,  0.534146140000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.237029730000000,  0.932999270000000,  0.211972660000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.496968220000000,  0.839098800000000,  0.877849790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.506892010000000,  0.827727950000000,  0.372698210000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.465658300000000,  0.863930060000000,  0.143331100000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.477015790000000,  0.880643410000000,  0.638520280000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.635185030000000,  0.741801410000000,  0.033842260000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.647749770000000,  0.742969800000000,  0.534146140000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.672762710000000,  0.755215930000000,  0.716447910000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.695969540000000,  0.762970270000000,  0.211972660000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.364814970000000,  0.258198590000000,  0.966157740000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.304030460000000,  0.237029730000000,  0.788027340000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.352250230000000,  0.257030200000000,  0.465853860000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.327237290000000,  0.244784070000000,  0.283552090000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.534341700000000,  0.136069940000000,  0.856668900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.522984210000000,  0.119356590000000,  0.361479720000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.493107990000000,  0.172272050000000,  0.627301790000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.503031780000000,  0.160901200000000,  0.122150210000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.742969800000000,  0.095220040000000,  0.465853860000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.755215930000000,  0.082453240000000,  0.283552090000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.741801410000000,  0.106616370000000,  0.966157740000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.762970270000000,  0.067000730000000,  0.788027340000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.601728230000000,  0.465658300000000,  0.856668900000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.596372380000000,  0.477015790000000,  0.361479720000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.827727950000000,  0.320835920000000,  0.627301790000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.839098800000000,  0.342130590000000,  0.122150210000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.679164080000000,  0.506892010000000,  0.627301790000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.657869410000000,  0.496968220000000,  0.122150210000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.863930060000000,  0.398271770000000,  0.856668900000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.880643410000000,  0.403627620000000,  0.361479720000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.904779960000000,  0.647749770000000,  0.465853860000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.893383630000000,  0.635185030000000,  0.966157740000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.932999270000000,  0.695969540000000,  0.788027340000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.917546760000000,  0.672762710000000,  0.283552090000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000208625,  0.0000000000000000 ]  forces:  - [  -0.0092383900000000,  0.0000368500000000,  0.0004759700000000 ]  - [  -0.0000054400000000,  0.0000031600000000, -0.0004164300000000 ]  - [   0.0002023200000000,  0.0073257600000000,  0.0021963000000000 ]  - 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