# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ca85b0f-6d83-41a9-84d4-13da29f058a3/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 Sr(BO2)2 / Pa-3 (205) / materials id 8878](https://mdr.nims.go.jp/datasets/9762c245-9ace-405d-8dac-e848d71d884b)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.217607520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.217607520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.217607520000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.812140930000000,  0.839153780000000,  0.386431340000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.613568660000000,  0.187859070000000,  0.160846220000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.113568660000000,  0.312140930000000,  0.839153780000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.386431340000000,  0.687859070000000,  0.339153780000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.312140930000000,  0.839153780000000,  0.113568660000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.339153780000000,  0.386431340000000,  0.687859070000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.839153780000000,  0.113568660000000,  0.312140930000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.187859070000000,  0.160846220000000,  0.613568660000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.160846220000000,  0.613568660000000,  0.187859070000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.687859070000000,  0.339153780000000,  0.386431340000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.812140930000000,  0.660846220000000,  0.886431340000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.660846220000000,  0.886431340000000,  0.812140930000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.113568660000000,  0.187859070000000,  0.339153780000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.339153780000000,  0.113568660000000,  0.187859070000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.187859070000000,  0.339153780000000,  0.113568660000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.312140930000000,  0.660846220000000,  0.613568660000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.839153780000000,  0.386431340000000,  0.812140930000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.886431340000000,  0.812140930000000,  0.660846220000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.160846220000000,  0.886431340000000,  0.687859070000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.660846220000000,  0.613568660000000,  0.312140930000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.687859070000000,  0.160846220000000,  0.886431340000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.613568660000000,  0.312140930000000,  0.660846220000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.886431340000000,  0.687859070000000,  0.160846220000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.386431340000000,  0.812140930000000,  0.839153780000000 ]    mass: 10.811000  - symbol: O  # 25    coordinates: [  0.592717440000000,  0.280831290000000,  0.503119760000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.907282560000000,  0.719168710000000,  0.003119760000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.003119760000000,  0.907282560000000,  0.719168710000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.719168710000000,  0.003119760000000,  0.907282560000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.780831290000000,  0.996880240000000,  0.407282560000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.503119760000000,  0.592717440000000,  0.280831290000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.280831290000000,  0.503119760000000,  0.592717440000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.496880240000000,  0.092717440000000,  0.219168710000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.996880240000000,  0.407282560000000,  0.780831290000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.219168710000000,  0.496880240000000,  0.092717440000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.407282560000000,  0.780831290000000,  0.996880240000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.092717440000000,  0.219168710000000,  0.496880240000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.325588920000000,  0.258533500000000,  0.115771910000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.115771910000000,  0.325588920000000,  0.258533500000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.258533500000000,  0.115771910000000,  0.325588920000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.241466500000000,  0.884228090000000,  0.825588920000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.615771910000000,  0.174411080000000,  0.741466500000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.741466500000000,  0.615771910000000,  0.174411080000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.384228090000000,  0.674411080000000,  0.758533500000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.884228090000000,  0.825588920000000,  0.241466500000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.758533500000000,  0.384228090000000,  0.674411080000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.825588920000000,  0.241466500000000,  0.884228090000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.674411080000000,  0.758533500000000,  0.384228090000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.174411080000000,  0.741466500000000,  0.615771910000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.674411080000000,  0.741466500000000,  0.884228090000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.884228090000000,  0.674411080000000,  0.741466500000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.741466500000000,  0.884228090000000,  0.674411080000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.758533500000000,  0.115771910000000,  0.174411080000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.384228090000000,  0.825588920000000,  0.258533500000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.258533500000000,  0.384228090000000,  0.825588920000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.615771910000000,  0.325588920000000,  0.241466500000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.115771910000000,  0.174411080000000,  0.758533500000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.241466500000000,  0.615771910000000,  0.325588920000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.174411080000000,  0.758533500000000,  0.115771910000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.325588920000000,  0.241466500000000,  0.615771910000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.825588920000000,  0.258533500000000,  0.384228090000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.092717440000000,  0.280831290000000,  0.996880240000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.996880240000000,  0.092717440000000,  0.280831290000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.280831290000000,  0.996880240000000,  0.092717440000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.407282560000000,  0.719168710000000,  0.496880240000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.496880240000000,  0.407282560000000,  0.719168710000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.719168710000000,  0.496880240000000,  0.407282560000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.503119760000000,  0.907282560000000,  0.780831290000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.003119760000000,  0.592717440000000,  0.219168710000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.780831290000000,  0.503119760000000,  0.907282560000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.592717440000000,  0.219168710000000,  0.003119760000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.907282560000000,  0.780831290000000,  0.503119760000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.219168710000000,  0.003119760000000,  0.592717440000000 ]    mass: 15.999400  - symbol: Sr # 73    coordinates: [  0.370699520000000,  0.129300480000000,  0.870699520000000 ]    mass: 87.620000  - symbol: Sr # 74    coordinates: [  0.129300480000000,  0.870699520000000,  0.370699520000000 ]    mass: 87.620000  - symbol: Sr # 75    coordinates: [  0.870699520000000,  0.370699520000000,  0.129300480000000 ]    mass: 87.620000  - symbol: Sr # 76    coordinates: [  0.629300480000000,  0.629300480000000,  0.629300480000000 ]    mass: 87.620000  - symbol: Sr # 77    coordinates: [  0.629300480000000,  0.870699520000000,  0.129300480000000 ]    mass: 87.620000  - symbol: Sr # 78    coordinates: [  0.870699520000000,  0.129300480000000,  0.629300480000000 ]    mass: 87.620000  - symbol: Sr # 79    coordinates: [  0.129300480000000,  0.629300480000000,  0.870699520000000 ]    mass: 87.620000  - symbol: Sr # 80    coordinates: [  0.370699520000000,  0.370699520000000,  0.370699520000000 ]    mass: 87.620000  - symbol: Sr # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.108488021195331,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.108488021195331,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108488021195331 ] # c*unit_cell:  lattice:  - [     9.217607520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.217607520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.217607520000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.812140930000000,  0.839153780000000,  0.386431340000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.613568660000000,  0.187859070000000,  0.160846220000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.113568660000000,  0.312140930000000,  0.839153780000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.386431340000000,  0.687859070000000,  0.339153780000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.312140930000000,  0.839153780000000,  0.113568660000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.339153780000000,  0.386431340000000,  0.687859070000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.839153780000000,  0.113568660000000,  0.312140930000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.187859070000000,  0.160846220000000,  0.613568660000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.160846220000000,  0.613568660000000,  0.187859070000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.687859070000000,  0.339153780000000,  0.386431340000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.812140930000000,  0.660846220000000,  0.886431340000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.660846220000000,  0.886431340000000,  0.812140930000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.113568660000000,  0.187859070000000,  0.339153780000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.339153780000000,  0.113568660000000,  0.187859070000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.187859070000000,  0.339153780000000,  0.113568660000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.312140930000000,  0.660846220000000,  0.613568660000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.839153780000000,  0.386431340000000,  0.812140930000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.886431340000000,  0.812140930000000,  0.660846220000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.160846220000000,  0.886431340000000,  0.687859070000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.660846220000000,  0.613568660000000,  0.312140930000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.687859070000000,  0.160846220000000,  0.886431340000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.613568660000000,  0.312140930000000,  0.660846220000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.886431340000000,  0.687859070000000,  0.160846220000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.386431340000000,  0.812140930000000,  0.839153780000000 ]    mass: 10.811000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.592717440000000,  0.280831290000000,  0.503119760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.907282560000000,  0.719168710000000,  0.003119760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.003119760000000,  0.907282560000000,  0.719168710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.719168710000000,  0.003119760000000,  0.907282560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.780831290000000,  0.996880240000000,  0.407282560000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.503119760000000,  0.592717440000000,  0.280831290000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.280831290000000,  0.503119760000000,  0.592717440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.496880240000000,  0.092717440000000,  0.219168710000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.996880240000000,  0.407282560000000,  0.780831290000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.219168710000000,  0.496880240000000,  0.092717440000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.407282560000000,  0.780831290000000,  0.996880240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.092717440000000,  0.219168710000000,  0.496880240000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.325588920000000,  0.258533500000000,  0.115771910000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.115771910000000,  0.325588920000000,  0.258533500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.258533500000000,  0.115771910000000,  0.325588920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.241466500000000,  0.884228090000000,  0.825588920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.615771910000000,  0.174411080000000,  0.741466500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.741466500000000,  0.615771910000000,  0.174411080000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.384228090000000,  0.674411080000000,  0.758533500000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.884228090000000,  0.825588920000000,  0.241466500000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.758533500000000,  0.384228090000000,  0.674411080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.825588920000000,  0.241466500000000,  0.884228090000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.674411080000000,  0.758533500000000,  0.384228090000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.174411080000000,  0.741466500000000,  0.615771910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.674411080000000,  0.741466500000000,  0.884228090000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.884228090000000,  0.674411080000000,  0.741466500000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.741466500000000,  0.884228090000000,  0.674411080000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.758533500000000,  0.115771910000000,  0.174411080000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.384228090000000,  0.825588920000000,  0.258533500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.258533500000000,  0.384228090000000,  0.825588920000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.615771910000000,  0.325588920000000,  0.241466500000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.115771910000000,  0.174411080000000,  0.758533500000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.241466500000000,  0.615771910000000,  0.325588920000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.174411080000000,  0.758533500000000,  0.115771910000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.325588920000000,  0.241466500000000,  0.615771910000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.825588920000000,  0.258533500000000,  0.384228090000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.092717440000000,  0.280831290000000,  0.996880240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.996880240000000,  0.092717440000000,  0.280831290000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.280831290000000,  0.996880240000000,  0.092717440000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.407282560000000,  0.719168710000000,  0.496880240000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.496880240000000,  0.407282560000000,  0.719168710000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.719168710000000,  0.496880240000000,  0.407282560000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.503119760000000,  0.907282560000000,  0.780831290000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.003119760000000,  0.592717440000000,  0.219168710000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.780831290000000,  0.503119760000000,  0.907282560000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.592717440000000,  0.219168710000000,  0.003119760000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.907282560000000,  0.780831290000000,  0.503119760000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.219168710000000,  0.003119760000000,  0.592717440000000 ]    mass: 15.999400    reduced_to: 72  - symbol: Sr # 73    coordinates: [  0.370699520000000,  0.129300480000000,  0.870699520000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.129300480000000,  0.870699520000000,  0.370699520000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Sr # 75    coordinates: [  0.870699520000000,  0.370699520000000,  0.129300480000000 ]    mass: 87.620000    reduced_to: 75  - symbol: Sr # 76    coordinates: [  0.629300480000000,  0.629300480000000,  0.629300480000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 77    coordinates: [  0.629300480000000,  0.870699520000000,  0.129300480000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 78    coordinates: [  0.870699520000000,  0.129300480000000,  0.629300480000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 79    coordinates: [  0.129300480000000,  0.629300480000000,  0.870699520000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.370699520000000,  0.370699520000000,  0.370699520000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 84supercell:  lattice:  - [     9.217607520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.217607520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.217607520000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.812140930000000,  0.839153780000000,  0.386431340000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.613568660000000,  0.187859070000000,  0.160846220000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.113568660000000,  0.312140930000000,  0.839153780000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.386431340000000,  0.687859070000000,  0.339153780000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.312140930000000,  0.839153780000000,  0.113568660000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.339153780000000,  0.386431340000000,  0.687859070000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.839153780000000,  0.113568660000000,  0.312140930000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.187859070000000,  0.160846220000000,  0.613568660000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.160846220000000,  0.613568660000000,  0.187859070000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.687859070000000,  0.339153780000000,  0.386431340000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.812140930000000,  0.660846220000000,  0.886431340000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.660846220000000,  0.886431340000000,  0.812140930000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.113568660000000,  0.187859070000000,  0.339153780000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.339153780000000,  0.113568660000000,  0.187859070000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.187859070000000,  0.339153780000000,  0.113568660000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.312140930000000,  0.660846220000000,  0.613568660000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.839153780000000,  0.386431340000000,  0.812140930000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.886431340000000,  0.812140930000000,  0.660846220000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.160846220000000,  0.886431340000000,  0.687859070000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.660846220000000,  0.613568660000000,  0.312140930000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.687859070000000,  0.160846220000000,  0.886431340000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.613568660000000,  0.312140930000000,  0.660846220000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.886431340000000,  0.687859070000000,  0.160846220000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.386431340000000,  0.812140930000000,  0.839153780000000 ]    mass: 10.811000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.592717440000000,  0.280831290000000,  0.503119760000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.907282560000000,  0.719168710000000,  0.003119760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.003119760000000,  0.907282560000000,  0.719168710000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.719168710000000,  0.003119760000000,  0.907282560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.780831290000000,  0.996880240000000,  0.407282560000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.503119760000000,  0.592717440000000,  0.280831290000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.280831290000000,  0.503119760000000,  0.592717440000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.496880240000000,  0.092717440000000,  0.219168710000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.996880240000000,  0.407282560000000,  0.780831290000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.219168710000000,  0.496880240000000,  0.092717440000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.407282560000000,  0.780831290000000,  0.996880240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.092717440000000,  0.219168710000000,  0.496880240000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.325588920000000,  0.258533500000000,  0.115771910000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.115771910000000,  0.325588920000000,  0.258533500000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.258533500000000,  0.115771910000000,  0.325588920000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.241466500000000,  0.884228090000000,  0.825588920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.615771910000000,  0.174411080000000,  0.741466500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.741466500000000,  0.615771910000000,  0.174411080000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.384228090000000,  0.674411080000000,  0.758533500000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.884228090000000,  0.825588920000000,  0.241466500000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.758533500000000,  0.384228090000000,  0.674411080000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.825588920000000,  0.241466500000000,  0.884228090000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.674411080000000,  0.758533500000000,  0.384228090000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.174411080000000,  0.741466500000000,  0.615771910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.674411080000000,  0.741466500000000,  0.884228090000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.884228090000000,  0.674411080000000,  0.741466500000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.741466500000000,  0.884228090000000,  0.674411080000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.758533500000000,  0.115771910000000,  0.174411080000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.384228090000000,  0.825588920000000,  0.258533500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.258533500000000,  0.384228090000000,  0.825588920000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.615771910000000,  0.325588920000000,  0.241466500000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.115771910000000,  0.174411080000000,  0.758533500000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.241466500000000,  0.615771910000000,  0.325588920000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.174411080000000,  0.758533500000000,  0.115771910000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.325588920000000,  0.241466500000000,  0.615771910000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.825588920000000,  0.258533500000000,  0.384228090000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.092717440000000,  0.280831290000000,  0.996880240000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.996880240000000,  0.092717440000000,  0.280831290000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.280831290000000,  0.996880240000000,  0.092717440000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.407282560000000,  0.719168710000000,  0.496880240000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.496880240000000,  0.407282560000000,  0.719168710000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.719168710000000,  0.496880240000000,  0.407282560000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.503119760000000,  0.907282560000000,  0.780831290000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.003119760000000,  0.592717440000000,  0.219168710000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.780831290000000,  0.503119760000000,  0.907282560000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.592717440000000,  0.219168710000000,  0.003119760000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.907282560000000,  0.780831290000000,  0.503119760000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.219168710000000,  0.003119760000000,  0.592717440000000 ]    mass: 15.999400    reduced_to: 72  - symbol: Sr # 73    coordinates: [  0.370699520000000,  0.129300480000000,  0.870699520000000 ]    mass: 87.620000    reduced_to: 73  - symbol: Sr # 74    coordinates: [  0.129300480000000,  0.870699520000000,  0.370699520000000 ]    mass: 87.620000    reduced_to: 74  - symbol: Sr # 75    coordinates: [  0.870699520000000,  0.370699520000000,  0.129300480000000 ]    mass: 87.620000    reduced_to: 75  - symbol: Sr # 76    coordinates: [  0.629300480000000,  0.629300480000000,  0.629300480000000 ]    mass: 87.620000    reduced_to: 76  - symbol: Sr # 77    coordinates: [  0.629300480000000,  0.870699520000000,  0.129300480000000 ]    mass: 87.620000    reduced_to: 77  - symbol: Sr # 78    coordinates: [  0.870699520000000,  0.129300480000000,  0.629300480000000 ]    mass: 87.620000    reduced_to: 78  - symbol: Sr # 79    coordinates: [  0.129300480000000,  0.629300480000000,  0.870699520000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.370699520000000,  0.370699520000000,  0.370699520000000 ]    mass: 87.620000    reduced_to: 80  - symbol: Sr # 81    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 81  - symbol: Sr # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 82  - symbol: Sr # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 83  - symbol: Sr # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 84displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3086016300000000, -0.0098517900000000, -0.0082931100000000 ]  - [  -0.0005529300000000, -0.0002997900000000,  0.0010974600000000 ]  - [   0.0007131400000000,  0.0004588500000000,  0.0003045600000000 ]  - 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