# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b969e56-3c71-4acb-b2c7-046c349856ba/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 Li4B2O5 / C2/c (15) / materials id 768884](https://mdr.nims.go.jp/datasets/2d58b4a6-5ef1-4bb5-94b2-813b04b2a91b)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.708709065000000,    -3.505706015000000,    -0.020074665000000 ] # a  - [     4.708709065000000,     3.505706015000000,    -0.020074665000000 ] # b  - [    -1.929747070000000,     0.000000000000000,     5.844524620000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.332544460000000,  0.932840120000000,  0.274095250000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.660590240000000,  0.613748740000000,  0.492943460000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.932840120000000,  0.332544460000000,  0.774095250000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.613748740000000,  0.660590240000000,  0.992943460000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.386251260000000,  0.339409760000000,  0.007056540000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.067159880000000,  0.667455540000000,  0.225904750000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.339409760000000,  0.386251260000000,  0.507056540000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.667455540000000,  0.067159880000000,  0.725904750000000 ]    mass: 6.941000  - symbol: B  # 9    coordinates: [  0.945823390000000,  0.238247570000000,  0.146403190000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.238247570000000,  0.945823390000000,  0.646403190000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.761752430000000,  0.054176610000000,  0.353596810000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.054176610000000,  0.761752430000000,  0.853596810000000 ]    mass: 10.811000  - symbol: O  # 13    coordinates: [  0.687380450000000,  0.844244890000000,  0.310933910000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.844244890000000,  0.687380450000000,  0.810933910000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.732603430000000,  0.324577590000000,  0.008999240000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.957172740000000,  0.042827260000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.324577590000000,  0.732603430000000,  0.508999240000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.675422410000000,  0.267396570000000,  0.491000760000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.042827260000000,  0.957172740000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.267396570000000,  0.675422410000000,  0.991000760000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.155755110000000,  0.312619550000000,  0.189066090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.312619550000000,  0.155755110000000,  0.689066090000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.106335901207293,    -0.142624623359925,     0.035110022992868 ] # a*  - [     0.106335901207293,     0.142624623359925,     0.035110022992868 ] # b*  - [     0.000730481171011,     0.000000000000000,     0.171341504914295 ] # c*unit_cell:  lattice:  - [     9.417418130000000,     0.000000000000000,    -0.040149330000000 ] # a  - [     0.000000000000000,     7.011412030000000,     0.000000000000000 ] # b  - [    -1.929747070000000,     0.000000000000000,     5.844524620000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.632692290000000,  0.300147830000000,  0.274095250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.637169490000000,  0.976579250000000,  0.492943460000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.632692290000000,  0.699852170000000,  0.774095250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.637169490000000,  0.023420750000000,  0.992943460000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.362830510000000,  0.976579250000000,  0.007056540000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.367307710000000,  0.300147830000000,  0.225904750000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.362830510000000,  0.023420750000000,  0.507056540000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.367307710000000,  0.699852170000000,  0.725904750000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.132692290000000,  0.800147830000000,  0.274095250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.137169490000000,  0.476579250000000,  0.492943460000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.132692290000000,  0.199852170000000,  0.774095250000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.137169490000000,  0.523420750000000,  0.992943460000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.862830510000000,  0.476579250000000,  0.007056540000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.867307710000000,  0.800147830000000,  0.225904750000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.862830510000000,  0.523420750000000,  0.507056540000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.867307710000000,  0.199852170000000,  0.725904750000000 ]    mass: 6.941000    reduced_to: 8  - symbol: B  # 17    coordinates: [  0.592035480000000,  0.646212090000000,  0.146403190000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.592035480000000,  0.353787910000000,  0.646403190000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.407964520000000,  0.646212090000000,  0.353596810000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.407964520000000,  0.353787910000000,  0.853596810000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.092035480000000,  0.146212090000000,  0.146403190000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 22    coordinates: [  0.092035480000000,  0.853787910000000,  0.646403190000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 23    coordinates: [  0.907964520000000,  0.146212090000000,  0.353596810000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 24    coordinates: [  0.907964520000000,  0.853787910000000,  0.853596810000000 ]    mass: 10.811000    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.765812670000000,  0.078432220000000,  0.310933910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.765812670000000,  0.921567780000000,  0.810933910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.528590510000000,  0.795987080000000,  0.008999240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.542827260000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.528590510000000,  0.204012920000000,  0.508999240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.471409490000000,  0.795987080000000,  0.491000760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.457172740000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.471409490000000,  0.204012920000000,  0.991000760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.234187330000000,  0.078432220000000,  0.189066090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.234187330000000,  0.921567780000000,  0.689066090000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.265812670000000,  0.578432220000000,  0.310933910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.265812670000000,  0.421567780000000,  0.810933910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.028590510000000,  0.295987080000000,  0.008999240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.042827260000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.028590510000000,  0.704012920000000,  0.508999240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.971409490000000,  0.295987080000000,  0.491000760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.957172740000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 42    coordinates: [  0.971409490000000,  0.704012920000000,  0.991000760000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 43    coordinates: [  0.734187330000000,  0.578432220000000,  0.189066090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.734187330000000,  0.421567780000000,  0.689066090000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [     9.417418130000000,     0.000000000000000,    -0.040149330000000 ] # a  - [     0.000000000000000,     7.011412030000000,     0.000000000000000 ] # b  - [    -3.859494140000000,     0.000000000000000,    11.689049239999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.632692290000000,  0.300147830000000,  0.137047625000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.632692290000000,  0.300147830000000,  0.637047625000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.637169490000000,  0.976579250000000,  0.246471730000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.637169490000000,  0.976579250000000,  0.746471730000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.632692290000000,  0.699852170000000,  0.387047625000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.632692290000000,  0.699852170000000,  0.887047625000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.637169490000000,  0.023420750000000,  0.496471730000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.637169490000000,  0.023420750000000,  0.996471730000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.362830510000000,  0.976579250000000,  0.003528270000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.362830510000000,  0.976579250000000,  0.503528270000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.367307710000000,  0.300147830000000,  0.112952375000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.367307710000000,  0.300147830000000,  0.612952375000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.362830510000000,  0.023420750000000,  0.253528270000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.362830510000000,  0.023420750000000,  0.753528270000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.367307710000000,  0.699852170000000,  0.362952375000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.367307710000000,  0.699852170000000,  0.862952375000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.132692290000000,  0.800147830000000,  0.137047625000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.132692290000000,  0.800147830000000,  0.637047625000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.137169490000000,  0.476579250000000,  0.246471730000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.137169490000000,  0.476579250000000,  0.746471730000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 21    coordinates: [  0.132692290000000,  0.199852170000000,  0.387047625000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.132692290000000,  0.199852170000000,  0.887047625000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 23    coordinates: [  0.137169490000000,  0.523420750000000,  0.496471730000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.137169490000000,  0.523420750000000,  0.996471730000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 25    coordinates: [  0.862830510000000,  0.476579250000000,  0.003528270000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.862830510000000,  0.476579250000000,  0.503528270000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.867307710000000,  0.800147830000000,  0.112952375000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 28    coordinates: [  0.867307710000000,  0.800147830000000,  0.612952375000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 29    coordinates: [  0.862830510000000,  0.523420750000000,  0.253528270000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 30    coordinates: [  0.862830510000000,  0.523420750000000,  0.753528270000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 31    coordinates: [  0.867307710000000,  0.199852170000000,  0.362952375000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 32    coordinates: [  0.867307710000000,  0.199852170000000,  0.862952375000000 ]    mass: 6.941000    reduced_to: 15  - symbol: B  # 33    coordinates: [  0.592035480000000,  0.646212090000000,  0.073201595000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.592035480000000,  0.646212090000000,  0.573201595000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 35    coordinates: [  0.592035480000000,  0.353787910000000,  0.323201595000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.592035480000000,  0.353787910000000,  0.823201595000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 37    coordinates: [  0.407964520000000,  0.646212090000000,  0.176798405000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.407964520000000,  0.646212090000000,  0.676798405000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 39    coordinates: [  0.407964520000000,  0.353787910000000,  0.426798405000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.407964520000000,  0.353787910000000,  0.926798405000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 41    coordinates: [  0.092035480000000,  0.146212090000000,  0.073201595000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 42    coordinates: [  0.092035480000000,  0.146212090000000,  0.573201595000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 43    coordinates: [  0.092035480000000,  0.853787910000000,  0.323201595000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 44    coordinates: [  0.092035480000000,  0.853787910000000,  0.823201595000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 45    coordinates: [  0.907964520000000,  0.146212090000000,  0.176798405000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 46    coordinates: [  0.907964520000000,  0.146212090000000,  0.676798405000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 47    coordinates: [  0.907964520000000,  0.853787910000000,  0.426798405000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 48    coordinates: [  0.907964520000000,  0.853787910000000,  0.926798405000000 ]    mass: 10.811000    reduced_to: 39  - symbol: O  # 49    coordinates: [  0.765812670000000,  0.078432220000000,  0.155466955000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.765812670000000,  0.078432220000000,  0.655466955000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.765812670000000,  0.921567780000000,  0.405466955000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.765812670000000,  0.921567780000000,  0.905466955000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.528590510000000,  0.795987080000000,  0.004499620000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.528590510000000,  0.795987080000000,  0.504499620000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.500000000000000,  0.542827260000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.542827260000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.528590510000000,  0.204012920000000,  0.254499620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.528590510000000,  0.204012920000000,  0.754499620000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.471409490000000,  0.795987080000000,  0.245500380000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.471409490000000,  0.795987080000000,  0.745500380000000 ]    mass: 15.999400    reduced_to: 59  - 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