# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/258d7d3f-5c99-47c5-ae18-e0ec84db0c0d/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 LiB2H3O5 / Pnna (52) / materials id 24560](https://mdr.nims.go.jp/datasets/9c9203d9-57d3-489d-83f7-ddf03ec09b64)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.702438969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.324426340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.696266370000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.432075320000000,  0.708859350000000,  0.401427760000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.067924680000000,  0.208859350000000,  0.098572240000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.067924680000000,  0.291140650000000,  0.401427760000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.432075320000000,  0.791140650000000,  0.098572240000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.567924680000000,  0.291140650000000,  0.598572240000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.932075320000000,  0.791140650000000,  0.901427760000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.932075320000000,  0.708859350000000,  0.598572240000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.567924680000000,  0.208859350000000,  0.901427760000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.686468010000000,  0.406160750000000,  0.240946550000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.813531990000000,  0.906160750000000,  0.259053450000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.813531990000000,  0.593839250000000,  0.240946550000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.686468010000000,  0.093839250000000,  0.259053450000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.313531990000000,  0.593839250000000,  0.759053450000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.186468010000000,  0.093839250000000,  0.740946550000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.186468010000000,  0.406160750000000,  0.759053450000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.313531990000000,  0.906160750000000,  0.740946550000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.622423440000000,  0.503064260000000,  0.367615340000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.877576560000000,  0.003064260000000,  0.132384660000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.877576560000000,  0.496935740000000,  0.367615340000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.622423440000000,  0.996935740000000,  0.132384660000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.377576560000000,  0.496935740000000,  0.632384660000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.122423440000000,  0.996935740000000,  0.867615340000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.122423440000000,  0.503064260000000,  0.632384660000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.377576560000000,  0.003064260000000,  0.867615340000000 ]    mass: 1.007940  - symbol: Li # 25    coordinates: [  0.947434220000000,  0.525060810000000,  0.832769870000000 ]    mass: 6.941000  - symbol: Li # 26    coordinates: [  0.552565780000000,  0.025060810000000,  0.667230130000000 ]    mass: 6.941000  - symbol: Li # 27    coordinates: [  0.552565780000000,  0.474939190000000,  0.832769870000000 ]    mass: 6.941000  - symbol: Li # 28    coordinates: [  0.947434220000000,  0.974939190000000,  0.667230130000000 ]    mass: 6.941000  - symbol: Li # 29    coordinates: [  0.052565780000000,  0.474939190000000,  0.167230130000000 ]    mass: 6.941000  - symbol: Li # 30    coordinates: [  0.447434220000000,  0.974939190000000,  0.332769870000000 ]    mass: 6.941000  - symbol: Li # 31    coordinates: [  0.447434220000000,  0.525060810000000,  0.167230130000000 ]    mass: 6.941000  - symbol: Li # 32    coordinates: [  0.052565780000000,  0.025060810000000,  0.332769870000000 ]    mass: 6.941000  - symbol: B  # 33    coordinates: [  0.766263800000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 34    coordinates: [  0.733736200000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 35    coordinates: [  0.233736200000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 36    coordinates: [  0.266263800000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 37    coordinates: [  0.592735630000000,  0.726371520000000,  0.539032760000000 ]    mass: 10.811000  - symbol: B  # 38    coordinates: [  0.907264370000000,  0.226371520000000,  0.960967240000000 ]    mass: 10.811000  - symbol: B  # 39    coordinates: [  0.907264370000000,  0.273628480000000,  0.539032760000000 ]    mass: 10.811000  - symbol: B  # 40    coordinates: [  0.592735630000000,  0.773628480000000,  0.960967240000000 ]    mass: 10.811000  - symbol: B  # 41    coordinates: [  0.407264370000000,  0.273628480000000,  0.460967240000000 ]    mass: 10.811000  - symbol: B  # 42    coordinates: [  0.092735630000000,  0.773628480000000,  0.039032760000000 ]    mass: 10.811000  - symbol: B  # 43    coordinates: [  0.092735630000000,  0.726371520000000,  0.460967240000000 ]    mass: 10.811000  - symbol: B  # 44    coordinates: [  0.407264370000000,  0.226371520000000,  0.039032760000000 ]    mass: 10.811000  - symbol: B  # 45    coordinates: [  0.750000000000000,  0.500000000000000,  0.606982850000000 ]    mass: 10.811000  - symbol: B  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.893017150000000 ]    mass: 10.811000  - symbol: B  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.393017150000000 ]    mass: 10.811000  - symbol: B  # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.106982850000000 ]    mass: 10.811000  - symbol: O  # 49    coordinates: [  0.392523940000000,  0.528845170000000,  0.732112830000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.107476060000000,  0.028845170000000,  0.767887170000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.107476060000000,  0.471154830000000,  0.732112830000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.392523940000000,  0.971154830000000,  0.767887170000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.607476060000000,  0.471154830000000,  0.267887170000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.892523940000000,  0.971154830000000,  0.232112830000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.892523940000000,  0.528845170000000,  0.267887170000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.607476060000000,  0.028845170000000,  0.232112830000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.490319100000000,  0.789145290000000,  0.456526420000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.009680900000000,  0.289145290000000,  0.043473580000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.009680900000000,  0.210854710000000,  0.456526420000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.490319100000000,  0.710854710000000,  0.043473580000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.509680900000000,  0.210854710000000,  0.543473580000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.990319100000000,  0.710854710000000,  0.956526420000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.990319100000000,  0.789145290000000,  0.543473580000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.509680900000000,  0.289145290000000,  0.956526420000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.645152440000000,  0.574887720000000,  0.516792670000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.854847560000000,  0.074887720000000,  0.983207330000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.854847560000000,  0.425112280000000,  0.516792670000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.645152440000000,  0.925112280000000,  0.983207330000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.354847560000000,  0.425112280000000,  0.483207330000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.145152440000000,  0.925112280000000,  0.016792670000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.145152440000000,  0.574887720000000,  0.483207330000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.354847560000000,  0.074887720000000,  0.016792670000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.820572320000000,  0.622834140000000,  0.691571800000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.679427680000000,  0.122834140000000,  0.808428200000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.679427680000000,  0.377165860000000,  0.691571800000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.820572320000000,  0.877165860000000,  0.808428200000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.179427680000000,  0.377165860000000,  0.308428200000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.320572320000000,  0.877165860000000,  0.191571800000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.320572320000000,  0.622834140000000,  0.308428200000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.179427680000000,  0.122834140000000,  0.191571800000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.644742400000000,  0.821678970000000,  0.641342630000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.855257600000000,  0.321678970000000,  0.858657370000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.855257600000000,  0.178321030000000,  0.641342630000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.644742400000000,  0.678321030000000,  0.858657370000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.355257600000000,  0.178321030000000,  0.358657370000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.144742400000000,  0.678321030000000,  0.141342630000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.144742400000000,  0.821678970000000,  0.358657370000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.355257600000000,  0.321678970000000,  0.141342630000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.103066868350526,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.120128397940752,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103132480260028 ] # c*unit_cell:  lattice:  - [     9.702438969999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.324426340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.696266370000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.432075320000000,  0.708859350000000,  0.401427760000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.067924680000000,  0.208859350000000,  0.098572240000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.067924680000000,  0.291140650000000,  0.401427760000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.432075320000000,  0.791140650000000,  0.098572240000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.567924680000000,  0.291140650000000,  0.598572240000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.932075320000000,  0.791140650000000,  0.901427760000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.932075320000000,  0.708859350000000,  0.598572240000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.567924680000000,  0.208859350000000,  0.901427760000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.686468010000000,  0.406160750000000,  0.240946550000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.813531990000000,  0.906160750000000,  0.259053450000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.813531990000000,  0.593839250000000,  0.240946550000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.686468010000000,  0.093839250000000,  0.259053450000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.313531990000000,  0.593839250000000,  0.759053450000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.186468010000000,  0.093839250000000,  0.740946550000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.186468010000000,  0.406160750000000,  0.759053450000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.313531990000000,  0.906160750000000,  0.740946550000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.622423440000000,  0.503064260000000,  0.367615340000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.877576560000000,  0.003064260000000,  0.132384660000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.877576560000000,  0.496935740000000,  0.367615340000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.622423440000000,  0.996935740000000,  0.132384660000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.377576560000000,  0.496935740000000,  0.632384660000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.122423440000000,  0.996935740000000,  0.867615340000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.122423440000000,  0.503064260000000,  0.632384660000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.377576560000000,  0.003064260000000,  0.867615340000000 ]    mass: 1.007940    reduced_to: 24  - symbol: Li # 25    coordinates: [  0.947434220000000,  0.525060810000000,  0.832769870000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.552565780000000,  0.025060810000000,  0.667230130000000 ]    mass: 6.941000    reduced_to: 26  - symbol: Li # 27    coordinates: [  0.552565780000000,  0.474939190000000,  0.832769870000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.947434220000000,  0.974939190000000,  0.667230130000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.052565780000000,  0.474939190000000,  0.167230130000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 30    coordinates: [  0.447434220000000,  0.974939190000000,  0.332769870000000 ]    mass: 6.941000    reduced_to: 30  - symbol: Li # 31    coordinates: [  0.447434220000000,  0.525060810000000,  0.167230130000000 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 32    coordinates: [  0.052565780000000,  0.025060810000000,  0.332769870000000 ]    mass: 6.941000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.766263800000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.733736200000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.233736200000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.266263800000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 36  - symbol: B  # 37    coordinates: [  0.592735630000000,  0.726371520000000,  0.539032760000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.907264370000000,  0.226371520000000,  0.960967240000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.907264370000000,  0.273628480000000,  0.539032760000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.592735630000000,  0.773628480000000,  0.960967240000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.407264370000000,  0.273628480000000,  0.460967240000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.092735630000000,  0.773628480000000,  0.039032760000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.092735630000000,  0.726371520000000,  0.460967240000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.407264370000000,  0.226371520000000,  0.039032760000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.750000000000000,  0.500000000000000,  0.606982850000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.893017150000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.393017150000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.106982850000000 ]    mass: 10.811000    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.392523940000000,  0.528845170000000,  0.732112830000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.107476060000000,  0.028845170000000,  0.767887170000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.107476060000000,  0.471154830000000,  0.732112830000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.392523940000000,  0.971154830000000,  0.767887170000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.607476060000000,  0.471154830000000,  0.267887170000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.892523940000000,  0.971154830000000,  0.232112830000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.892523940000000,  0.528845170000000,  0.267887170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.607476060000000,  0.028845170000000,  0.232112830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.490319100000000,  0.789145290000000,  0.456526420000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.009680900000000,  0.289145290000000,  0.043473580000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.009680900000000,  0.210854710000000,  0.456526420000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.490319100000000,  0.710854710000000,  0.043473580000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.509680900000000,  0.210854710000000,  0.543473580000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.990319100000000,  0.710854710000000,  0.956526420000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.990319100000000,  0.789145290000000,  0.543473580000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.509680900000000,  0.289145290000000,  0.956526420000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.645152440000000,  0.574887720000000,  0.516792670000000 ]    mass: 15.999400    reduced_to: 65  - 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symbol: O  # 82    coordinates: [  0.855257600000000,  0.321678970000000,  0.858657370000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.855257600000000,  0.178321030000000,  0.641342630000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.644742400000000,  0.678321030000000,  0.858657370000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.355257600000000,  0.178321030000000,  0.358657370000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.144742400000000,  0.678321030000000,  0.141342630000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.144742400000000,  0.821678970000000,  0.358657370000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.355257600000000,  0.321678970000000,  0.141342630000000 ]    mass: 15.999400    reduced_to: 88supercell:  lattice:  - [     9.702438969999999,     0.000000000000000,     0.000000000000000 ] # a  - 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symbol: H  # 24    coordinates: [  0.377576560000000,  0.003064260000000,  0.867615340000000 ]    mass: 1.007940    reduced_to: 24  - symbol: Li # 25    coordinates: [  0.947434220000000,  0.525060810000000,  0.832769870000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.552565780000000,  0.025060810000000,  0.667230130000000 ]    mass: 6.941000    reduced_to: 26  - symbol: Li # 27    coordinates: [  0.552565780000000,  0.474939190000000,  0.832769870000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.947434220000000,  0.974939190000000,  0.667230130000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.052565780000000,  0.474939190000000,  0.167230130000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 30    coordinates: [  0.447434220000000,  0.974939190000000,  0.332769870000000 ]    mass: 6.941000    reduced_to: 30  - symbol: Li # 31    coordinates: [  0.447434220000000,  0.525060810000000,  0.167230130000000 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 32    coordinates: [  0.052565780000000,  0.025060810000000,  0.332769870000000 ]    mass: 6.941000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.766263800000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.733736200000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.233736200000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.266263800000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 36  - symbol: B  # 37    coordinates: [  0.592735630000000,  0.726371520000000,  0.539032760000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.907264370000000,  0.226371520000000,  0.960967240000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.907264370000000,  0.273628480000000,  0.539032760000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.592735630000000,  0.773628480000000,  0.960967240000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.407264370000000,  0.273628480000000,  0.460967240000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.092735630000000,  0.773628480000000,  0.039032760000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.092735630000000,  0.726371520000000,  0.460967240000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.407264370000000,  0.226371520000000,  0.039032760000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.750000000000000,  0.500000000000000,  0.606982850000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.893017150000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.393017150000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 48    coordinates: [  0.250000000000000,  0.000000000000000,  0.106982850000000 ]    mass: 10.811000    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.392523940000000,  0.528845170000000,  0.732112830000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.107476060000000,  0.028845170000000,  0.767887170000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.107476060000000,  0.471154830000000,  0.732112830000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.392523940000000,  0.971154830000000,  0.767887170000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.607476060000000,  0.471154830000000,  0.267887170000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.892523940000000,  0.971154830000000,  0.232112830000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.892523940000000,  0.528845170000000,  0.267887170000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.607476060000000,  0.028845170000000,  0.232112830000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.490319100000000,  0.789145290000000,  0.456526420000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.009680900000000,  0.289145290000000,  0.043473580000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.009680900000000,  0.210854710000000,  0.456526420000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.490319100000000,  0.710854710000000,  0.043473580000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.509680900000000,  0.210854710000000,  0.543473580000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.990319100000000,  0.710854710000000,  0.956526420000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.990319100000000,  0.789145290000000,  0.543473580000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.509680900000000,  0.289145290000000,  0.956526420000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.645152440000000,  0.574887720000000,  0.516792670000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.854847560000000,  0.074887720000000,  0.983207330000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.854847560000000,  0.425112280000000,  0.516792670000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.645152440000000,  0.925112280000000,  0.983207330000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.354847560000000,  0.425112280000000,  0.483207330000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.145152440000000,  0.925112280000000,  0.016792670000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.145152440000000,  0.574887720000000,  0.483207330000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.354847560000000,  0.074887720000000,  0.016792670000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.820572320000000,  0.622834140000000,  0.691571800000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.679427680000000,  0.122834140000000,  0.808428200000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.679427680000000,  0.377165860000000,  0.691571800000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.820572320000000,  0.877165860000000,  0.808428200000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.179427680000000,  0.377165860000000,  0.308428200000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.320572320000000,  0.877165860000000,  0.191571800000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.320572320000000,  0.622834140000000,  0.308428200000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.179427680000000,  0.122834140000000,  0.191571800000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.644742400000000,  0.821678970000000,  0.641342630000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.855257600000000,  0.321678970000000,  0.858657370000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.855257600000000,  0.178321030000000,  0.641342630000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.644742400000000,  0.678321030000000,  0.858657370000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.355257600000000,  0.178321030000000,  0.358657370000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.144742400000000,  0.678321030000000,  0.141342630000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.144742400000000,  0.821678970000000,  0.358657370000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.355257600000000,  0.321678970000000,  0.141342630000000 ]    mass: 15.999400    reduced_to: 88displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1032166100000000, -0.0778065600000000, -0.0699618200000000 ]  - [   0.0005888200000000, -0.0004126600000000,  0.0009244200000000 ]  - [   0.0016524600000000,  0.0012426200000000, -0.0017736800000000 ]  - [  -0.0019278300000000,  0.0005920400000000,  0.0014308900000000 ]  - [  -0.0002037500000000, -0.0002785300000000,  0.0004510000000000 ]  - [   0.0009937100000000, -0.0005324300000000,  0.0003097000000000 ]  - [   0.0015404600000000,  0.0006074900000000, -0.0005026500000000 ]  - [  -0.0004140400000000,  0.0001302700000000, -0.0000308900000000 ]  - [   0.0009611900000000,  0.0000689200000000,  0.0003415600000000 ]  - [   0.0002814200000000, -0.0001820700000000, -0.0006681100000000 ]  - [   0.0002433900000000,  0.0002019000000000,  0.0001290600000000 ]  - 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