# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9264584-84a6-4827-a7c9-4cd042b57bee/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 Li3B5(HO5)2 / P4_12_12 (92) / materials id 707105](https://mdr.nims.go.jp/datasets/51bcd4e6-6334-4aff-b80f-2595b4d6c628)

## 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: "P4_12_12"  number: 92  Hall_symbol: "P 4abw 2nw"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.811764860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.811764860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.539330700000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.636653050000000,  0.350527430000000,  0.342644610000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.363346950000000,  0.649472570000000,  0.842644610000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.850527430000000,  0.863346950000000,  0.092644610000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.149472570000000,  0.136653050000000,  0.592644610000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.649472570000000,  0.363346950000000,  0.157355390000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.350527430000000,  0.636653050000000,  0.657355390000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.863346950000000,  0.850527430000000,  0.907355390000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.136653050000000,  0.149472570000000,  0.407355390000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.805381240000000,  0.194618760000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.194618760000000,  0.805381240000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.694618760000000,  0.694618760000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.305381240000000,  0.305381240000000,  0.000000000000000 ]    mass: 6.941000  - symbol: B  # 13    coordinates: [  0.749571670000000,  0.240302270000000,  0.522206760000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.250428330000000,  0.759697730000000,  0.022206760000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.740302270000000,  0.750428330000000,  0.272206760000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.259697730000000,  0.249571670000000,  0.772206760000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.759697730000000,  0.250428330000000,  0.977793240000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.240302270000000,  0.749571670000000,  0.477793240000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.750428330000000,  0.740302270000000,  0.727793240000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.249571670000000,  0.259697730000000,  0.227793240000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.507516620000000,  0.245709890000000,  0.643302630000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.492483380000000,  0.754290110000000,  0.143302630000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.745709890000000,  0.992483380000000,  0.393302630000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.254290110000000,  0.007516620000000,  0.893302630000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.754290110000000,  0.492483380000000,  0.856697370000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.245709890000000,  0.507516620000000,  0.356697370000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.992483380000000,  0.745709890000000,  0.606697370000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.007516620000000,  0.254290110000000,  0.106697370000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.062935390000000,  0.937064610000000,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.937064610000000,  0.062935390000000,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.437064610000000,  0.437064610000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.562935390000000,  0.562935390000000,  0.000000000000000 ]    mass: 10.811000  - symbol: H  # 33    coordinates: [  0.910400470000000,  0.507794200000000,  0.262685620000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.089599530000000,  0.492205800000000,  0.762685620000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.007794200000000,  0.589599530000000,  0.012685620000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.992205800000000,  0.410400470000000,  0.512685620000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.492205800000000,  0.089599530000000,  0.237314380000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.507794200000000,  0.910400470000000,  0.737314380000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.589599530000000,  0.007794200000000,  0.987314380000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.410400470000000,  0.992205800000000,  0.487314380000000 ]    mass: 1.007940  - symbol: O  # 41    coordinates: [  0.645311350000000,  0.405168140000000,  0.479976090000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.354688650000000,  0.594831860000000,  0.979976090000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.905168140000000,  0.854688650000000,  0.229976090000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.094831860000000,  0.145311350000000,  0.729976090000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.594831860000000,  0.354688650000000,  0.020023910000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.405168140000000,  0.645311350000000,  0.520023910000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.854688650000000,  0.905168140000000,  0.770023910000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.145311350000000,  0.094831860000000,  0.270023910000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.689776140000000,  0.049229020000000,  0.479815840000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.310223860000000,  0.950770980000000,  0.979815840000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.549229020000000,  0.810223860000000,  0.229815840000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.450770980000000,  0.189776140000000,  0.729815840000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.950770980000000,  0.310223860000000,  0.020184160000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.049229020000000,  0.689776140000000,  0.520184160000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.810223860000000,  0.549229020000000,  0.770184160000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.189776140000000,  0.450770980000000,  0.270184160000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.962175820000000,  0.268000950000000,  0.510786380000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.037824180000000,  0.731999050000000,  0.010786380000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.768000950000000,  0.537824180000000,  0.260786380000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.231999050000000,  0.462175820000000,  0.760786380000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.731999050000000,  0.037824180000000,  0.989213620000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.268000950000000,  0.962175820000000,  0.489213620000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.537824180000000,  0.768000950000000,  0.739213620000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.462175820000000,  0.231999050000000,  0.239213620000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.822910980000000,  0.127118640000000,  0.332091140000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.177089020000000,  0.872881360000000,  0.832091140000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.627118640000000,  0.677089020000000,  0.082091140000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.372881360000000,  0.322910980000000,  0.582091140000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.872881360000000,  0.177089020000000,  0.167908860000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.127118640000000,  0.822910980000000,  0.667908860000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.677089020000000,  0.627118640000000,  0.917908860000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.322910980000000,  0.372881360000000,  0.417908860000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.700153530000000,  0.221646990000000,  0.620727790000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.299846470000000,  0.778353010000000,  0.120727790000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.721646990000000,  0.799846470000000,  0.370727790000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.278353010000000,  0.200153530000000,  0.870727790000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.778353010000000,  0.299846470000000,  0.879272210000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.221646990000000,  0.700153530000000,  0.379272210000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.799846470000000,  0.721646990000000,  0.629272210000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.200153530000000,  0.278353010000000,  0.129272210000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.146804832602516,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.146804832602516,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.068778956929565 ] # c*unit_cell:  lattice:  - [     6.811764860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.811764860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.539330700000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.636653050000000,  0.350527430000000,  0.342644610000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.363346950000000,  0.649472570000000,  0.842644610000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.850527430000000,  0.863346950000000,  0.092644610000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.149472570000000,  0.136653050000000,  0.592644610000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.649472570000000,  0.363346950000000,  0.157355390000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.350527430000000,  0.636653050000000,  0.657355390000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.863346950000000,  0.850527430000000,  0.907355390000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.136653050000000,  0.149472570000000,  0.407355390000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.805381240000000,  0.194618760000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.194618760000000,  0.805381240000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.694618760000000,  0.694618760000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.305381240000000,  0.305381240000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.749571670000000,  0.240302270000000,  0.522206760000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.250428330000000,  0.759697730000000,  0.022206760000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.740302270000000,  0.750428330000000,  0.272206760000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.259697730000000,  0.249571670000000,  0.772206760000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.759697730000000,  0.250428330000000,  0.977793240000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.240302270000000,  0.749571670000000,  0.477793240000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.750428330000000,  0.740302270000000,  0.727793240000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.249571670000000,  0.259697730000000,  0.227793240000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.507516620000000,  0.245709890000000,  0.643302630000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.492483380000000,  0.754290110000000,  0.143302630000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.745709890000000,  0.992483380000000,  0.393302630000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.254290110000000,  0.007516620000000,  0.893302630000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.754290110000000,  0.492483380000000,  0.856697370000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.245709890000000,  0.507516620000000,  0.356697370000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.992483380000000,  0.745709890000000,  0.606697370000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.007516620000000,  0.254290110000000,  0.106697370000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.062935390000000,  0.937064610000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.937064610000000,  0.062935390000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.437064610000000,  0.437064610000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.562935390000000,  0.562935390000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.910400470000000,  0.507794200000000,  0.262685620000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.089599530000000,  0.492205800000000,  0.762685620000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.007794200000000,  0.589599530000000,  0.012685620000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.992205800000000,  0.410400470000000,  0.512685620000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.492205800000000,  0.089599530000000,  0.237314380000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.507794200000000,  0.910400470000000,  0.737314380000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.589599530000000,  0.007794200000000,  0.987314380000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.410400470000000,  0.992205800000000,  0.487314380000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.645311350000000,  0.405168140000000,  0.479976090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.354688650000000,  0.594831860000000,  0.979976090000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.905168140000000,  0.854688650000000,  0.229976090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.094831860000000,  0.145311350000000,  0.729976090000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.594831860000000,  0.354688650000000,  0.020023910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.405168140000000,  0.645311350000000,  0.520023910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.854688650000000,  0.905168140000000,  0.770023910000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.145311350000000,  0.094831860000000,  0.270023910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.689776140000000,  0.049229020000000,  0.479815840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.310223860000000,  0.950770980000000,  0.979815840000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.549229020000000,  0.810223860000000,  0.229815840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.450770980000000,  0.189776140000000,  0.729815840000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.950770980000000,  0.310223860000000,  0.020184160000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.049229020000000,  0.689776140000000,  0.520184160000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.810223860000000,  0.549229020000000,  0.770184160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.189776140000000,  0.450770980000000,  0.270184160000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.962175820000000,  0.268000950000000,  0.510786380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.037824180000000,  0.731999050000000,  0.010786380000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.768000950000000,  0.537824180000000,  0.260786380000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.231999050000000,  0.462175820000000,  0.760786380000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.731999050000000,  0.037824180000000,  0.989213620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.268000950000000,  0.962175820000000,  0.489213620000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.537824180000000,  0.768000950000000,  0.739213620000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.462175820000000,  0.231999050000000,  0.239213620000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.822910980000000,  0.127118640000000,  0.332091140000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.177089020000000,  0.872881360000000,  0.832091140000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.627118640000000,  0.677089020000000,  0.082091140000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.372881360000000,  0.322910980000000,  0.582091140000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.872881360000000,  0.177089020000000,  0.167908860000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.127118640000000,  0.822910980000000,  0.667908860000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.677089020000000,  0.627118640000000,  0.917908860000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.322910980000000,  0.372881360000000,  0.417908860000000 ]    mass: 15.999400    reduced_to: 72  - 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[     6.811764860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.811764860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.539330700000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.636653050000000,  0.350527430000000,  0.342644610000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.363346950000000,  0.649472570000000,  0.842644610000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.850527430000000,  0.863346950000000,  0.092644610000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.149472570000000,  0.136653050000000,  0.592644610000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.649472570000000,  0.363346950000000,  0.157355390000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.350527430000000,  0.636653050000000,  0.657355390000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.863346950000000,  0.850527430000000,  0.907355390000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.136653050000000,  0.149472570000000,  0.407355390000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.805381240000000,  0.194618760000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.194618760000000,  0.805381240000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.694618760000000,  0.694618760000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.305381240000000,  0.305381240000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.749571670000000,  0.240302270000000,  0.522206760000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.250428330000000,  0.759697730000000,  0.022206760000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.740302270000000,  0.750428330000000,  0.272206760000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.259697730000000,  0.249571670000000,  0.772206760000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.759697730000000,  0.250428330000000,  0.977793240000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.240302270000000,  0.749571670000000,  0.477793240000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.750428330000000,  0.740302270000000,  0.727793240000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.249571670000000,  0.259697730000000,  0.227793240000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.507516620000000,  0.245709890000000,  0.643302630000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.492483380000000,  0.754290110000000,  0.143302630000000 ]    mass: 10.811000    reduced_to: 22  - 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symbol: B  # 31    coordinates: [  0.437064610000000,  0.437064610000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.562935390000000,  0.562935390000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.910400470000000,  0.507794200000000,  0.262685620000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.089599530000000,  0.492205800000000,  0.762685620000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.007794200000000,  0.589599530000000,  0.012685620000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.992205800000000,  0.410400470000000,  0.512685620000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.492205800000000,  0.089599530000000,  0.237314380000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.507794200000000,  0.910400470000000,  0.737314380000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.589599530000000,  0.007794200000000,  0.987314380000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.410400470000000,  0.992205800000000,  0.487314380000000 ]    mass: 1.007940    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.645311350000000,  0.405168140000000,  0.479976090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.354688650000000,  0.594831860000000,  0.979976090000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.905168140000000,  0.854688650000000,  0.229976090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.094831860000000,  0.145311350000000,  0.729976090000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.594831860000000,  0.354688650000000,  0.020023910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.405168140000000,  0.645311350000000,  0.520023910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.854688650000000,  0.905168140000000,  0.770023910000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.145311350000000,  0.094831860000000,  0.270023910000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.689776140000000,  0.049229020000000,  0.479815840000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.310223860000000,  0.950770980000000,  0.979815840000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.549229020000000,  0.810223860000000,  0.229815840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.450770980000000,  0.189776140000000,  0.729815840000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.950770980000000,  0.310223860000000,  0.020184160000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.049229020000000,  0.689776140000000,  0.520184160000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.810223860000000,  0.549229020000000,  0.770184160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.189776140000000,  0.450770980000000,  0.270184160000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.962175820000000,  0.268000950000000,  0.510786380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.037824180000000,  0.731999050000000,  0.010786380000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.768000950000000,  0.537824180000000,  0.260786380000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.231999050000000,  0.462175820000000,  0.760786380000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.731999050000000,  0.037824180000000,  0.989213620000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.268000950000000,  0.962175820000000,  0.489213620000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.537824180000000,  0.768000950000000,  0.739213620000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.462175820000000,  0.231999050000000,  0.239213620000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.822910980000000,  0.127118640000000,  0.332091140000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.177089020000000,  0.872881360000000,  0.832091140000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.627118640000000,  0.677089020000000,  0.082091140000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.372881360000000,  0.322910980000000,  0.582091140000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.872881360000000,  0.177089020000000,  0.167908860000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.127118640000000,  0.822910980000000,  0.667908860000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.677089020000000,  0.627118640000000,  0.917908860000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.322910980000000,  0.372881360000000,  0.417908860000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.700153530000000,  0.221646990000000,  0.620727790000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.299846470000000,  0.778353010000000,  0.120727790000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.721646990000000,  0.799846470000000,  0.370727790000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.278353010000000,  0.200153530000000,  0.870727790000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.778353010000000,  0.299846470000000,  0.879272210000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.221646990000000,  0.700153530000000,  0.379272210000000 ]    mass: 15.999400    reduced_to: 78  - 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