# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93ca3511-a797-4aa6-95d5-198465821876/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 BHO2 / P-43n (218) / materials id 721851](https://mdr.nims.go.jp/datasets/87fa1fe1-e55c-4b27-9394-852fa9cb1469)

## 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-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.852708540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.852708540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.852708540000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.191094230000000,  0.579107730000000,  0.282899510000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.420892270000000,  0.717100490000000,  0.191094230000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.282899510000000,  0.808905770000000,  0.420892270000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.808905770000000,  0.420892270000000,  0.282899510000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.579107730000000,  0.282899510000000,  0.191094230000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.717100490000000,  0.191094230000000,  0.420892270000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.191094230000000,  0.420892270000000,  0.717100490000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.420892270000000,  0.282899510000000,  0.808905770000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.282899510000000,  0.191094230000000,  0.579107730000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.808905770000000,  0.579107730000000,  0.717100490000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.579107730000000,  0.717100490000000,  0.808905770000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.717100490000000,  0.808905770000000,  0.579107730000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.691094230000000,  0.782899510000000,  0.079107730000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.920892270000000,  0.691094230000000,  0.217100490000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.782899510000000,  0.920892270000000,  0.308905770000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.308905770000000,  0.782899510000000,  0.920892270000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.079107730000000,  0.691094230000000,  0.782899510000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.217100490000000,  0.920892270000000,  0.691094230000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.691094230000000,  0.217100490000000,  0.920892270000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.920892270000000,  0.308905770000000,  0.782899510000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.782899510000000,  0.079107730000000,  0.691094230000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.308905770000000,  0.217100490000000,  0.079107730000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.079107730000000,  0.308905770000000,  0.217100490000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.217100490000000,  0.079107730000000,  0.308905770000000 ]    mass: 10.811000  - symbol: H  # 25    coordinates: [  0.168079850000000,  0.614290370000000,  0.561544260000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.385709630000000,  0.438455740000000,  0.168079850000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.561544260000000,  0.831920150000000,  0.385709630000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.831920150000000,  0.385709630000000,  0.561544260000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.614290370000000,  0.561544260000000,  0.168079850000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.438455740000000,  0.168079850000000,  0.385709630000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.168079850000000,  0.385709630000000,  0.438455740000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.385709630000000,  0.561544260000000,  0.831920150000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.561544260000000,  0.168079850000000,  0.614290370000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.831920150000000,  0.614290370000000,  0.438455740000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.614290370000000,  0.438455740000000,  0.831920150000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.438455740000000,  0.831920150000000,  0.614290370000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.668079850000000,  0.061544260000000,  0.114290370000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.885709630000000,  0.668079850000000,  0.938455740000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.061544260000000,  0.885709630000000,  0.331920150000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.331920150000000,  0.061544260000000,  0.885709630000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.114290370000000,  0.668079850000000,  0.061544260000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.938455740000000,  0.885709630000000,  0.668079850000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.668079850000000,  0.938455740000000,  0.885709630000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.885709630000000,  0.331920150000000,  0.061544260000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.061544260000000,  0.114290370000000,  0.668079850000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.331920150000000,  0.938455740000000,  0.114290370000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.114290370000000,  0.331920150000000,  0.938455740000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.938455740000000,  0.114290370000000,  0.331920150000000 ]    mass: 1.007940  - symbol: O  # 49    coordinates: [  0.200652460000000,  0.666100270000000,  0.421823820000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.333899730000000,  0.578176180000000,  0.200652460000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.421823820000000,  0.799347540000000,  0.333899730000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.799347540000000,  0.333899730000000,  0.421823820000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.666100270000000,  0.421823820000000,  0.200652460000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.578176180000000,  0.200652460000000,  0.333899730000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.200652460000000,  0.333899730000000,  0.578176180000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.333899730000000,  0.421823820000000,  0.799347540000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.421823820000000,  0.200652460000000,  0.666100270000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.799347540000000,  0.666100270000000,  0.578176180000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.666100270000000,  0.578176180000000,  0.799347540000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.578176180000000,  0.799347540000000,  0.666100270000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.700652460000000,  0.921823820000000,  0.166100270000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.833899730000000,  0.700652460000000,  0.078176180000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.921823820000000,  0.833899730000000,  0.299347540000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.299347540000000,  0.921823820000000,  0.833899730000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.166100270000000,  0.700652460000000,  0.921823820000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.078176180000000,  0.833899730000000,  0.700652460000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.700652460000000,  0.078176180000000,  0.833899730000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.833899730000000,  0.299347540000000,  0.921823820000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.921823820000000,  0.166100270000000,  0.700652460000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.299347540000000,  0.078176180000000,  0.166100270000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.166100270000000,  0.299347540000000,  0.078176180000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.078176180000000,  0.166100270000000,  0.299347540000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.075761560000000,  0.644935920000000,  0.176987350000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.355064080000000,  0.823012650000000,  0.075761560000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.176987350000000,  0.924238440000000,  0.355064080000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.924238440000000,  0.355064080000000,  0.176987350000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.644935920000000,  0.176987350000000,  0.075761560000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.823012650000000,  0.075761560000000,  0.355064080000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.075761560000000,  0.355064080000000,  0.823012650000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.355064080000000,  0.176987350000000,  0.924238440000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.176987350000000,  0.075761560000000,  0.644935920000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.924238440000000,  0.644935920000000,  0.823012650000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.644935920000000,  0.823012650000000,  0.924238440000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.823012650000000,  0.924238440000000,  0.644935920000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.575761560000000,  0.676987350000000,  0.144935920000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.855064080000000,  0.575761560000000,  0.323012650000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.676987350000000,  0.855064080000000,  0.424238440000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.424238440000000,  0.676987350000000,  0.855064080000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.144935920000000,  0.575761560000000,  0.676987350000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.323012650000000,  0.855064080000000,  0.575761560000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.575761560000000,  0.323012650000000,  0.855064080000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.855064080000000,  0.424238440000000,  0.676987350000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.676987350000000,  0.144935920000000,  0.575761560000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.424238440000000,  0.323012650000000,  0.144935920000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.144935920000000,  0.424238440000000,  0.323012650000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.323012650000000,  0.144935920000000,  0.424238440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.112959778974040,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.112959778974040,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112959778974040 ] # c*unit_cell:  lattice:  - [     8.852708540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.852708540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.852708540000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.191094230000000,  0.579107730000000,  0.282899510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.420892270000000,  0.717100490000000,  0.191094230000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.282899510000000,  0.808905770000000,  0.420892270000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.808905770000000,  0.420892270000000,  0.282899510000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.579107730000000,  0.282899510000000,  0.191094230000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.717100490000000,  0.191094230000000,  0.420892270000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.191094230000000,  0.420892270000000,  0.717100490000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.420892270000000,  0.282899510000000,  0.808905770000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.282899510000000,  0.191094230000000,  0.579107730000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.808905770000000,  0.579107730000000,  0.717100490000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.579107730000000,  0.717100490000000,  0.808905770000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.717100490000000,  0.808905770000000,  0.579107730000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.691094230000000,  0.782899510000000,  0.079107730000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.920892270000000,  0.691094230000000,  0.217100490000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.782899510000000,  0.920892270000000,  0.308905770000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.308905770000000,  0.782899510000000,  0.920892270000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.079107730000000,  0.691094230000000,  0.782899510000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.217100490000000,  0.920892270000000,  0.691094230000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.691094230000000,  0.217100490000000,  0.920892270000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.920892270000000,  0.308905770000000,  0.782899510000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.782899510000000,  0.079107730000000,  0.691094230000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.308905770000000,  0.217100490000000,  0.079107730000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.079107730000000,  0.308905770000000,  0.217100490000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.217100490000000,  0.079107730000000,  0.308905770000000 ]    mass: 10.811000    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.168079850000000,  0.614290370000000,  0.561544260000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.385709630000000,  0.438455740000000,  0.168079850000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.561544260000000,  0.831920150000000,  0.385709630000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.831920150000000,  0.385709630000000,  0.561544260000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.614290370000000,  0.561544260000000,  0.168079850000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.438455740000000,  0.168079850000000,  0.385709630000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.168079850000000,  0.385709630000000,  0.438455740000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.385709630000000,  0.561544260000000,  0.831920150000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.561544260000000,  0.168079850000000,  0.614290370000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.831920150000000,  0.614290370000000,  0.438455740000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.614290370000000,  0.438455740000000,  0.831920150000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.438455740000000,  0.831920150000000,  0.614290370000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.668079850000000,  0.061544260000000,  0.114290370000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.885709630000000,  0.668079850000000,  0.938455740000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.061544260000000,  0.885709630000000,  0.331920150000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.331920150000000,  0.061544260000000,  0.885709630000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.114290370000000,  0.668079850000000,  0.061544260000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.938455740000000,  0.885709630000000,  0.668079850000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.668079850000000,  0.938455740000000,  0.885709630000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.885709630000000,  0.331920150000000,  0.061544260000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.061544260000000,  0.114290370000000,  0.668079850000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.331920150000000,  0.938455740000000,  0.114290370000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.114290370000000,  0.331920150000000,  0.938455740000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.938455740000000,  0.114290370000000,  0.331920150000000 ]    mass: 1.007940    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.200652460000000,  0.666100270000000,  0.421823820000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.333899730000000,  0.578176180000000,  0.200652460000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.421823820000000,  0.799347540000000,  0.333899730000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.799347540000000,  0.333899730000000,  0.421823820000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.666100270000000,  0.421823820000000,  0.200652460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.578176180000000,  0.200652460000000,  0.333899730000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.200652460000000,  0.333899730000000,  0.578176180000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333899730000000,  0.421823820000000,  0.799347540000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.421823820000000,  0.200652460000000,  0.666100270000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.799347540000000,  0.666100270000000,  0.578176180000000 ]    mass: 15.999400    reduced_to: 58  - 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symbol: O  # 67    coordinates: [  0.700652460000000,  0.078176180000000,  0.833899730000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.833899730000000,  0.299347540000000,  0.921823820000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.921823820000000,  0.166100270000000,  0.700652460000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.299347540000000,  0.078176180000000,  0.166100270000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.166100270000000,  0.299347540000000,  0.078176180000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.078176180000000,  0.166100270000000,  0.299347540000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.075761560000000,  0.644935920000000,  0.176987350000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.355064080000000,  0.823012650000000,  0.075761560000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.176987350000000,  0.924238440000000,  0.355064080000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.924238440000000,  0.355064080000000,  0.176987350000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.644935920000000,  0.176987350000000,  0.075761560000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.823012650000000,  0.075761560000000,  0.355064080000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.075761560000000,  0.355064080000000,  0.823012650000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.355064080000000,  0.176987350000000,  0.924238440000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.176987350000000,  0.075761560000000,  0.644935920000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.924238440000000,  0.644935920000000,  0.823012650000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.644935920000000,  0.823012650000000,  0.924238440000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.823012650000000,  0.924238440000000,  0.644935920000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.575761560000000,  0.676987350000000,  0.144935920000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.855064080000000,  0.575761560000000,  0.323012650000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.676987350000000,  0.855064080000000,  0.424238440000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.424238440000000,  0.676987350000000,  0.855064080000000 ]    mass: 15.999400    reduced_to: 88  - symbol: O  # 89    coordinates: [  0.144935920000000,  0.575761560000000,  0.676987350000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.323012650000000,  0.855064080000000,  0.575761560000000 ]    mass: 15.999400    reduced_to: 90  - symbol: O  # 91    coordinates: [  0.575761560000000,  0.323012650000000,  0.855064080000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.855064080000000,  0.424238440000000,  0.676987350000000 ]    mass: 15.999400    reduced_to: 92  - symbol: O  # 93    coordinates: [  0.676987350000000,  0.144935920000000,  0.575761560000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.424238440000000,  0.323012650000000,  0.144935920000000 ]    mass: 15.999400    reduced_to: 94  - symbol: O  # 95    coordinates: [  0.144935920000000,  0.424238440000000,  0.323012650000000 ]    mass: 15.999400    reduced_to: 95  - symbol: O  # 96    coordinates: [  0.323012650000000,  0.144935920000000,  0.424238440000000 ]    mass: 15.999400    reduced_to: 96supercell:  lattice:  - [     8.852708540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.852708540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.852708540000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.191094230000000,  0.579107730000000,  0.282899510000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.420892270000000,  0.717100490000000,  0.191094230000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.282899510000000,  0.808905770000000,  0.420892270000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.808905770000000,  0.420892270000000,  0.282899510000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.579107730000000,  0.282899510000000,  0.191094230000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.717100490000000,  0.191094230000000,  0.420892270000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.191094230000000,  0.420892270000000,  0.717100490000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.420892270000000,  0.282899510000000,  0.808905770000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.282899510000000,  0.191094230000000,  0.579107730000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.808905770000000,  0.579107730000000,  0.717100490000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.579107730000000,  0.717100490000000,  0.808905770000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.717100490000000,  0.808905770000000,  0.579107730000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.691094230000000,  0.782899510000000,  0.079107730000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.920892270000000,  0.691094230000000,  0.217100490000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.782899510000000,  0.920892270000000,  0.308905770000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.308905770000000,  0.782899510000000,  0.920892270000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.079107730000000,  0.691094230000000,  0.782899510000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.217100490000000,  0.920892270000000,  0.691094230000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.691094230000000,  0.217100490000000,  0.920892270000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.920892270000000,  0.308905770000000,  0.782899510000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.782899510000000,  0.079107730000000,  0.691094230000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.308905770000000,  0.217100490000000,  0.079107730000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.079107730000000,  0.308905770000000,  0.217100490000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.217100490000000,  0.079107730000000,  0.308905770000000 ]    mass: 10.811000    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.168079850000000,  0.614290370000000,  0.561544260000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.385709630000000,  0.438455740000000,  0.168079850000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.561544260000000,  0.831920150000000,  0.385709630000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.831920150000000,  0.385709630000000,  0.561544260000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.614290370000000,  0.561544260000000,  0.168079850000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.438455740000000,  0.168079850000000,  0.385709630000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.168079850000000,  0.385709630000000,  0.438455740000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.385709630000000,  0.561544260000000,  0.831920150000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.561544260000000,  0.168079850000000,  0.614290370000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.831920150000000,  0.614290370000000,  0.438455740000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.614290370000000,  0.438455740000000,  0.831920150000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.438455740000000,  0.831920150000000,  0.614290370000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.668079850000000,  0.061544260000000,  0.114290370000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.885709630000000,  0.668079850000000,  0.938455740000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.061544260000000,  0.885709630000000,  0.331920150000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.331920150000000,  0.061544260000000,  0.885709630000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.114290370000000,  0.668079850000000,  0.061544260000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.938455740000000,  0.885709630000000,  0.668079850000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.668079850000000,  0.938455740000000,  0.885709630000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.885709630000000,  0.331920150000000,  0.061544260000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.061544260000000,  0.114290370000000,  0.668079850000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.331920150000000,  0.938455740000000,  0.114290370000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.114290370000000,  0.331920150000000,  0.938455740000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.938455740000000,  0.114290370000000,  0.331920150000000 ]    mass: 1.007940    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.200652460000000,  0.666100270000000,  0.421823820000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.333899730000000,  0.578176180000000,  0.200652460000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.421823820000000,  0.799347540000000,  0.333899730000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.799347540000000,  0.333899730000000,  0.421823820000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.666100270000000,  0.421823820000000,  0.200652460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.578176180000000,  0.200652460000000,  0.333899730000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.200652460000000,  0.333899730000000,  0.578176180000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333899730000000,  0.421823820000000,  0.799347540000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.421823820000000,  0.200652460000000,  0.666100270000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.799347540000000,  0.666100270000000,  0.578176180000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.666100270000000,  0.578176180000000,  0.799347540000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.578176180000000,  0.799347540000000,  0.666100270000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.700652460000000,  0.921823820000000,  0.166100270000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.833899730000000,  0.700652460000000,  0.078176180000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.921823820000000,  0.833899730000000,  0.299347540000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.299347540000000,  0.921823820000000,  0.833899730000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.166100270000000,  0.700652460000000,  0.921823820000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.078176180000000,  0.833899730000000,  0.700652460000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.700652460000000,  0.078176180000000,  0.833899730000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.833899730000000,  0.299347540000000,  0.921823820000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.921823820000000,  0.166100270000000,  0.700652460000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.299347540000000,  0.078176180000000,  0.166100270000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.166100270000000,  0.299347540000000,  0.078176180000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.078176180000000,  0.166100270000000,  0.299347540000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.075761560000000,  0.644935920000000,  0.176987350000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.355064080000000,  0.823012650000000,  0.075761560000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.176987350000000,  0.924238440000000,  0.355064080000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.924238440000000,  0.355064080000000,  0.176987350000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.644935920000000,  0.176987350000000,  0.075761560000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.823012650000000,  0.075761560000000,  0.355064080000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.075761560000000,  0.355064080000000,  0.823012650000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.355064080000000,  0.176987350000000,  0.924238440000000 ]    mass: 15.999400    reduced_to: 80  - 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