# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73bdca7a-99ae-49ab-bb9b-3ddfe2dc8cf1/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 MgAl2O4 / P3m1 (156) / materials id 530146](https://mdr.nims.go.jp/datasets/bb2ee505-f68a-4472-a77c-9d71cfeda479)

## 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: "P3m1"  number: 156  Hall_symbol: "P 3 -2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.728046270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.864023120000000,     4.960633570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.102246160000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.828873820000000,  0.657747640000000,  0.916516820000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.828873820000000,  0.171126180000000,  0.916516820000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.164019610000000,  0.328039210000000,  0.749401510000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.342252360000000,  0.171126180000000,  0.916516820000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.164019610000000,  0.835980390000000,  0.749401510000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.856397110000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.666875430000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.499984100000000,  0.999968200000000,  0.583746290000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.671960790000000,  0.835980390000000,  0.749401510000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.499984100000000,  0.500015900000000,  0.583746290000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.500481950000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.833208950000000,  0.666417890000000,  0.417034220000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.000031800000000,  0.500015900000000,  0.583746290000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.833208950000000,  0.166791050000000,  0.417034220000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.667281360000000,  0.833640670000000,  0.250407920000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.333839730000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.166359330000000,  0.332718640000000,  0.250407920000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.333582110000000,  0.166791050000000,  0.417034220000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.166359330000000,  0.833640670000000,  0.250407920000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.004984390000000,  0.502492190000000,  0.083782750000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.167693200000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.497507810000000,  0.995015610000000,  0.083782750000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.497507810000000,  0.502492190000000,  0.083782750000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.021429820000000 ]    mass: 26.981539  - symbol: Mg # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.977045570000000 ]    mass: 24.305000  - symbol: Mg # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.999133840000000 ]    mass: 24.305000  - symbol: Mg # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.809686490000000 ]    mass: 24.305000  - symbol: Mg # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.831268460000000 ]    mass: 24.305000  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.645035990000000 ]    mass: 24.305000  - symbol: Mg # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.479673170000000 ]    mass: 24.305000  - symbol: Mg # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.689480530000000 ]    mass: 24.305000  - symbol: Mg # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.312947490000000 ]    mass: 24.305000  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.521248460000000 ]    mass: 24.305000  - symbol: Mg # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.145974260000000 ]    mass: 24.305000  - symbol: Mg # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.354572300000000 ]    mass: 24.305000  - symbol: Mg # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.187033970000000 ]    mass: 24.305000  - symbol: O  # 37    coordinates: [  0.513939760000000,  0.486060240000000,  0.953298950000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.879845110000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.513939760000000,  0.027879520000000,  0.953298950000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.972120480000000,  0.486060240000000,  0.953298950000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.846127310000000,  0.153872690000000,  0.785168120000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.680389580000000,  0.840194790000000,  0.879199870000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.955852930000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.159805210000000,  0.319610420000000,  0.879199870000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.713179960000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.846127310000000,  0.692254620000000,  0.785168120000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.159805210000000,  0.840194790000000,  0.879199870000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.307745380000000,  0.153872690000000,  0.785168120000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.184897480000000,  0.815102520000000,  0.622442030000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.041658140000000,  0.520829070000000,  0.710827710000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.479170930000000,  0.958341860000000,  0.710827710000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.791409150000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.548450060000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.184897480000000,  0.369794970000000,  0.622442030000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.479170930000000,  0.520829070000000,  0.710827710000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.630205030000000,  0.815102520000000,  0.622442030000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.517965500000000,  0.482034500000000,  0.456011900000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.369966600000000,  0.184983290000000,  0.543954330000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.815016710000000,  0.630033400000000,  0.543954330000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.517965500000000,  0.035931000000000,  0.456011900000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.618894220000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.381874910000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.815016710000000,  0.184983290000000,  0.543954330000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.964069000000000,  0.482034500000000,  0.456011900000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.851370280000000,  0.148629720000000,  0.289385980000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.703109950000000,  0.851554980000000,  0.377214240000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.215110150000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.148445020000000,  0.296890050000000,  0.377214240000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.451617530000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.851370280000000,  0.702740550000000,  0.289385980000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.148445020000000,  0.851554980000000,  0.377214240000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.297259450000000,  0.148629720000000,  0.289385980000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.185744990000000,  0.814255010000000,  0.123481900000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.035406460000000,  0.517703230000000,  0.210631300000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.482296770000000,  0.964593540000000,  0.210631300000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.333333330000000,  0.666666670000000,  0.284875360000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.048083550000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.185744990000000,  0.371489960000000,  0.123481900000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.482296770000000,  0.517703230000000,  0.210631300000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.628510040000000,  0.814255010000000,  0.123481900000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.339476430000000,  0.169738210000000,  0.045781960000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.830261790000000,  0.660523570000000,  0.045781960000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.666666670000000,  0.333333330000000,  0.116125790000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.830261790000000,  0.169738210000000,  0.045781960000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174579595356516,     0.100793576128080,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.201587153311951,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.035584344194642 ] # c*unit_cell:  lattice:  - [     5.728046270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.864023120000000,     4.960633570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.102246160000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.828873820000000,  0.657747640000000,  0.916516820000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.828873820000000,  0.171126180000000,  0.916516820000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.164019610000000,  0.328039210000000,  0.749401510000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.342252360000000,  0.171126180000000,  0.916516820000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.164019610000000,  0.835980390000000,  0.749401510000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.856397110000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.666875430000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.499984100000000,  0.999968200000000,  0.583746290000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.671960790000000,  0.835980390000000,  0.749401510000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.499984100000000,  0.500015900000000,  0.583746290000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.500481950000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.833208950000000,  0.666417890000000,  0.417034220000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.000031800000000,  0.500015900000000,  0.583746290000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.833208950000000,  0.166791050000000,  0.417034220000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.667281360000000,  0.833640670000000,  0.250407920000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.333839730000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.166359330000000,  0.332718640000000,  0.250407920000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.333582110000000,  0.166791050000000,  0.417034220000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.166359330000000,  0.833640670000000,  0.250407920000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.004984390000000,  0.502492190000000,  0.083782750000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.167693200000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.497507810000000,  0.995015610000000,  0.083782750000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.497507810000000,  0.502492190000000,  0.083782750000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.021429820000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Mg # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.977045570000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.999133840000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.809686490000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.831268460000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.645035990000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.479673170000000 ]    mass: 24.305000    reduced_to: 30  - symbol: Mg # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.689480530000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.312947490000000 ]    mass: 24.305000    reduced_to: 32  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.521248460000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.145974260000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.354572300000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.187033970000000 ]    mass: 24.305000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.513939760000000,  0.486060240000000,  0.953298950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.879845110000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.513939760000000,  0.027879520000000,  0.953298950000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.972120480000000,  0.486060240000000,  0.953298950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.846127310000000,  0.153872690000000,  0.785168120000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.680389580000000,  0.840194790000000,  0.879199870000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.955852930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.159805210000000,  0.319610420000000,  0.879199870000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.713179960000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.846127310000000,  0.692254620000000,  0.785168120000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.159805210000000,  0.840194790000000,  0.879199870000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.307745380000000,  0.153872690000000,  0.785168120000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.184897480000000,  0.815102520000000,  0.622442030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.041658140000000,  0.520829070000000,  0.710827710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.479170930000000,  0.958341860000000,  0.710827710000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.791409150000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.548450060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.184897480000000,  0.369794970000000,  0.622442030000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.479170930000000,  0.520829070000000,  0.710827710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.630205030000000,  0.815102520000000,  0.622442030000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.517965500000000,  0.482034500000000,  0.456011900000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.369966600000000,  0.184983290000000,  0.543954330000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.815016710000000,  0.630033400000000,  0.543954330000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.517965500000000,  0.035931000000000,  0.456011900000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.618894220000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.381874910000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.815016710000000,  0.184983290000000,  0.543954330000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.964069000000000,  0.482034500000000,  0.456011900000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.851370280000000,  0.148629720000000,  0.289385980000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.703109950000000,  0.851554980000000,  0.377214240000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.215110150000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.148445020000000,  0.296890050000000,  0.377214240000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.451617530000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.851370280000000,  0.702740550000000,  0.289385980000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.148445020000000,  0.851554980000000,  0.377214240000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.297259450000000,  0.148629720000000,  0.289385980000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.185744990000000,  0.814255010000000,  0.123481900000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.035406460000000,  0.517703230000000,  0.210631300000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.482296770000000,  0.964593540000000,  0.210631300000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.333333330000000,  0.666666670000000,  0.284875360000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.048083550000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.185744990000000,  0.371489960000000,  0.123481900000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.482296770000000,  0.517703230000000,  0.210631300000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.628510040000000,  0.814255010000000,  0.123481900000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.339476430000000,  0.169738210000000,  0.045781960000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.830261790000000,  0.660523570000000,  0.045781960000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.666666670000000,  0.333333330000000,  0.116125790000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.830261790000000,  0.169738210000000,  0.045781960000000 ]    mass: 15.999400    reduced_to: 84supercell:  lattice:  - [     5.728046270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.864023120000000,     4.960633570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    28.102246160000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.828873820000000,  0.657747640000000,  0.916516820000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.828873820000000,  0.171126180000000,  0.916516820000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.164019610000000,  0.328039210000000,  0.749401510000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.342252360000000,  0.171126180000000,  0.916516820000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.164019610000000,  0.835980390000000,  0.749401510000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.856397110000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.666875430000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.499984100000000,  0.999968200000000,  0.583746290000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.671960790000000,  0.835980390000000,  0.749401510000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.499984100000000,  0.500015900000000,  0.583746290000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.500481950000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.833208950000000,  0.666417890000000,  0.417034220000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.000031800000000,  0.500015900000000,  0.583746290000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.833208950000000,  0.166791050000000,  0.417034220000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.667281360000000,  0.833640670000000,  0.250407920000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.333839730000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.166359330000000,  0.332718640000000,  0.250407920000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.333582110000000,  0.166791050000000,  0.417034220000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.166359330000000,  0.833640670000000,  0.250407920000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.004984390000000,  0.502492190000000,  0.083782750000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.167693200000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.497507810000000,  0.995015610000000,  0.083782750000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.497507810000000,  0.502492190000000,  0.083782750000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.021429820000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Mg # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.977045570000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.999133840000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.809686490000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.831268460000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.645035990000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.479673170000000 ]    mass: 24.305000    reduced_to: 30  - symbol: Mg # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.689480530000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.312947490000000 ]    mass: 24.305000    reduced_to: 32  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.521248460000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.145974260000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.354572300000000 ]    mass: 24.305000    reduced_to: 35  - symbol: Mg # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.187033970000000 ]    mass: 24.305000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.513939760000000,  0.486060240000000,  0.953298950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.879845110000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.513939760000000,  0.027879520000000,  0.953298950000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.972120480000000,  0.486060240000000,  0.953298950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.846127310000000,  0.153872690000000,  0.785168120000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.680389580000000,  0.840194790000000,  0.879199870000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.955852930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.159805210000000,  0.319610420000000,  0.879199870000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.713179960000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.846127310000000,  0.692254620000000,  0.785168120000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.159805210000000,  0.840194790000000,  0.879199870000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.307745380000000,  0.153872690000000,  0.785168120000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.184897480000000,  0.815102520000000,  0.622442030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.041658140000000,  0.520829070000000,  0.710827710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.479170930000000,  0.958341860000000,  0.710827710000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.791409150000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.548450060000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.184897480000000,  0.369794970000000,  0.622442030000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.479170930000000,  0.520829070000000,  0.710827710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.630205030000000,  0.815102520000000,  0.622442030000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.517965500000000,  0.482034500000000,  0.456011900000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.369966600000000,  0.184983290000000,  0.543954330000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.815016710000000,  0.630033400000000,  0.543954330000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.517965500000000,  0.035931000000000,  0.456011900000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.618894220000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.381874910000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.815016710000000,  0.184983290000000,  0.543954330000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.964069000000000,  0.482034500000000,  0.456011900000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.851370280000000,  0.148629720000000,  0.289385980000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.703109950000000,  0.851554980000000,  0.377214240000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.215110150000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.148445020000000,  0.296890050000000,  0.377214240000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.451617530000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.851370280000000,  0.702740550000000,  0.289385980000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.148445020000000,  0.851554980000000,  0.377214240000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.297259450000000,  0.148629720000000,  0.289385980000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.185744990000000,  0.814255010000000,  0.123481900000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.035406460000000,  0.517703230000000,  0.210631300000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.482296770000000,  0.964593540000000,  0.210631300000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.333333330000000,  0.666666670000000,  0.284875360000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.048083550000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.185744990000000,  0.371489960000000,  0.123481900000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.482296770000000,  0.517703230000000,  0.210631300000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.628510040000000,  0.814255010000000,  0.123481900000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.339476430000000,  0.169738210000000,  0.045781960000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.830261790000000,  0.660523570000000,  0.045781960000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.666666670000000,  0.333333330000000,  0.116125790000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.830261790000000,  0.169738210000000,  0.045781960000000 ]    mass: 15.999400    reduced_to: 84displacements:- atom:    1  displacement:    [  -0.0049999999908469,  0.0086602540431289,  0.0000000000000000 ]  forces:  - [   0.0903248000000000, -0.1843496600000000,  0.0300755200000000 ]  - [  -0.0427815600000000,  0.0773660100000000,  0.0005523400000000 ]  - [   0.0008543500000000, -0.0015498900000000, -0.0002468700000000 ]  - [   0.0355751900000000,  0.0288994800000000, -0.0153822600000000 ]  - [  -0.0008805800000000,  0.0015146700000000, -0.0002859100000000 ]  - [  -0.0198348400000000, -0.0108522600000000, -0.0003841800000000 ]  - [   0.0001295400000000,  0.0000829200000000, -0.0004454700000000 ]  - [   0.0000130900000000,  0.0000964700000000, -0.0001161200000000 ]  - [   0.0008425700000000,  0.0005063300000000, -0.0015260700000000 ]  - [   0.0000910400000000, -0.0000373500000000, -0.0001171100000000 ]  - [   0.0000017900000000,  0.0000013500000000, -0.0002479800000000 ]  - [  -0.0000005400000000,  0.0000127400000000, -0.0001149200000000 ]  - [  -0.0000913600000000, -0.0000515700000000, -0.0001334900000000 ]  - [   0.0000108600000000, -0.0000064500000000, -0.0001150300000000 ]  - [   0.0000519600000000,  0.0000315500000000, -0.0002805500000000 ]  - [   0.0000015000000000,  0.0000012500000000, -0.0001538900000000 ]  - [   0.0000126900000000, -0.0000691700000000, -0.0002646600000000 ]  - [  -0.0000109500000000, -0.0000063100000000, -0.0001154500000000 ]  - 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