# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d96e6743-8fa0-4c75-b71c-6bd12a687b31/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 Li3BiO4 / I-43m (217) / materials id 769004](https://mdr.nims.go.jp/datasets/1ca344f2-39d7-4320-9877-2e49fa4e0c09)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.349084920000000,     4.349084920000000,     4.349084920000000 ] # a  - [     4.349084920000000,    -4.349084920000000,     4.349084920000000 ] # b  - [     4.349084920000000,     4.349084920000000,    -4.349084920000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.519719930000000,  0.283076230000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.519719930000000,  0.000000000000000,  0.283076230000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.763356300000000,  0.480280070000000,  0.480280070000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.716923770000000,  0.236643700000000,  0.716923770000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.716923770000000,  0.716923770000000,  0.236643700000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.283076230000000,  0.519719930000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.283076230000000,  0.000000000000000,  0.519719930000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.480280070000000,  0.480280070000000,  0.763356300000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.480280070000000,  0.763356300000000,  0.480280070000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.519719930000000,  0.283076230000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.283076230000000,  0.519719930000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.236643700000000,  0.716923770000000,  0.716923770000000 ]    mass: 6.941000  - symbol: Bi # 13    coordinates: [  0.718434120000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.281565880000000,  0.281565880000000,  0.281565880000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.000000000000000,  0.718434120000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.718434120000000 ]    mass: 208.980400  - symbol: O  # 17    coordinates: [  0.755619680000000,  0.251374590000000,  0.251374590000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.748625410000000,  0.504245090000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.748625410000000,  0.000000000000000,  0.504245090000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.231682240000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.231682240000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.231682240000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.504245090000000,  0.748625410000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.495754910000000,  0.244380320000000,  0.495754910000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.504245090000000,  0.000000000000000,  0.748625410000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.495754910000000,  0.495754910000000,  0.244380320000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.244380320000000,  0.495754910000000,  0.495754910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.251374590000000,  0.755619680000000,  0.251374590000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.251374590000000,  0.251374590000000,  0.755619680000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.768317760000000,  0.768317760000000,  0.768317760000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.748625410000000,  0.504245090000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.504245090000000,  0.748625410000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.114966713503493,     0.114966713503493 ] # a*  - [     0.114966713503493,     0.000000000000000,     0.114966713503493 ] # b*  - [     0.114966713503493,     0.114966713503493,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.698169840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.698169840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.698169840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.881678150000000,  0.118321850000000,  0.401398080000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.881678150000000,  0.401398080000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.098601920000000,  0.381678150000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.118321850000000,  0.598601920000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.118321850000000,  0.118321850000000,  0.598601920000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.118321850000000,  0.881678150000000,  0.401398080000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.118321850000000,  0.401398080000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.381678150000000,  0.381678150000000,  0.098601920000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.381678150000000,  0.098601920000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.401398080000000,  0.881678150000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.401398080000000,  0.118321850000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.598601920000000,  0.118321850000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.381678150000000,  0.618321850000000,  0.901398080000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.381678150000000,  0.901398080000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.598601920000000,  0.881678150000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.618321850000000,  0.098601920000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.618321850000000,  0.618321850000000,  0.098601920000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.618321850000000,  0.381678150000000,  0.901398080000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.618321850000000,  0.901398080000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.881678150000000,  0.881678150000000,  0.598601920000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.881678150000000,  0.598601920000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.901398080000000,  0.381678150000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.901398080000000,  0.618321850000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.098601920000000,  0.618321850000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Bi # 25    coordinates: [  0.640782940000000,  0.359217060000000,  0.359217060000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.140782940000000,  0.140782940000000,  0.140782940000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.359217060000000,  0.640782940000000,  0.359217060000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.359217060000000,  0.359217060000000,  0.640782940000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.140782940000000,  0.859217060000000,  0.859217060000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.640782940000000,  0.640782940000000,  0.640782940000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 31    coordinates: [  0.859217060000000,  0.140782940000000,  0.859217060000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 32    coordinates: [  0.859217060000000,  0.859217060000000,  0.140782940000000 ]    mass: 208.980400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.873564750000000,  0.377809840000000,  0.377809840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.877809840000000,  0.122190160000000,  0.626435250000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.877809840000000,  0.626435250000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.884158880000000,  0.115841120000000,  0.115841120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.115841120000000,  0.884158880000000,  0.115841120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.115841120000000,  0.115841120000000,  0.884158880000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.122190160000000,  0.877809840000000,  0.626435250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.122190160000000,  0.373564750000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.122190160000000,  0.626435250000000,  0.877809840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.122190160000000,  0.122190160000000,  0.373564750000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.373564750000000,  0.122190160000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.377809840000000,  0.873564750000000,  0.377809840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.377809840000000,  0.377809840000000,  0.873564750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.384158880000000,  0.384158880000000,  0.384158880000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.626435250000000,  0.877809840000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.626435250000000,  0.122190160000000,  0.877809840000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.373564750000000,  0.877809840000000,  0.877809840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.377809840000000,  0.622190160000000,  0.126435250000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 51    coordinates: [  0.377809840000000,  0.126435250000000,  0.622190160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.384158880000000,  0.615841120000000,  0.615841120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 53    coordinates: [  0.615841120000000,  0.384158880000000,  0.615841120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.615841120000000,  0.615841120000000,  0.384158880000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 55    coordinates: [  0.622190160000000,  0.377809840000000,  0.126435250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 56    coordinates: [  0.622190160000000,  0.873564750000000,  0.622190160000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 57    coordinates: [  0.622190160000000,  0.126435250000000,  0.377809840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 58    coordinates: [  0.622190160000000,  0.622190160000000,  0.873564750000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 59    coordinates: [  0.873564750000000,  0.622190160000000,  0.622190160000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 60    coordinates: [  0.877809840000000,  0.373564750000000,  0.877809840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 61    coordinates: [  0.877809840000000,  0.877809840000000,  0.373564750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 62    coordinates: [  0.884158880000000,  0.884158880000000,  0.884158880000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 63    coordinates: [  0.126435250000000,  0.377809840000000,  0.622190160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 64    coordinates: [  0.126435250000000,  0.622190160000000,  0.377809840000000 ]    mass: 15.999400    reduced_to: 48supercell:  lattice:  - [     8.698169840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.698169840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.698169840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.881678150000000,  0.118321850000000,  0.401398080000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.881678150000000,  0.401398080000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.098601920000000,  0.381678150000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.118321850000000,  0.598601920000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.118321850000000,  0.118321850000000,  0.598601920000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.118321850000000,  0.881678150000000,  0.401398080000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.118321850000000,  0.401398080000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.381678150000000,  0.381678150000000,  0.098601920000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.381678150000000,  0.098601920000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.401398080000000,  0.881678150000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.401398080000000,  0.118321850000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.598601920000000,  0.118321850000000,  0.118321850000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.381678150000000,  0.618321850000000,  0.901398080000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.381678150000000,  0.901398080000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.598601920000000,  0.881678150000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.618321850000000,  0.098601920000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.618321850000000,  0.618321850000000,  0.098601920000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.618321850000000,  0.381678150000000,  0.901398080000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.618321850000000,  0.901398080000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.881678150000000,  0.881678150000000,  0.598601920000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 21    coordinates: [  0.881678150000000,  0.598601920000000,  0.881678150000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.901398080000000,  0.381678150000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 23    coordinates: [  0.901398080000000,  0.618321850000000,  0.381678150000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.098601920000000,  0.618321850000000,  0.618321850000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Bi # 25    coordinates: [  0.640782940000000,  0.359217060000000,  0.359217060000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.140782940000000,  0.140782940000000,  0.140782940000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.359217060000000,  0.640782940000000,  0.359217060000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.359217060000000,  0.359217060000000,  0.640782940000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.140782940000000,  0.859217060000000,  0.859217060000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.640782940000000,  0.640782940000000,  0.640782940000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 31    coordinates: [  0.859217060000000,  0.140782940000000,  0.859217060000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 32    coordinates: [  0.859217060000000,  0.859217060000000,  0.140782940000000 ]    mass: 208.980400    reduced_to: 28  - symbol: O  # 33    coordinates: [  0.873564750000000,  0.377809840000000,  0.377809840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.877809840000000,  0.122190160000000,  0.626435250000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.877809840000000,  0.626435250000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.884158880000000,  0.115841120000000,  0.115841120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.115841120000000,  0.884158880000000,  0.115841120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.115841120000000,  0.115841120000000,  0.884158880000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.122190160000000,  0.877809840000000,  0.626435250000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.122190160000000,  0.373564750000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.122190160000000,  0.626435250000000,  0.877809840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.122190160000000,  0.122190160000000,  0.373564750000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.373564750000000,  0.122190160000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.377809840000000,  0.873564750000000,  0.377809840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.377809840000000,  0.377809840000000,  0.873564750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.384158880000000,  0.384158880000000,  0.384158880000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.626435250000000,  0.877809840000000,  0.122190160000000 ]    mass: 15.999400    reduced_to: 47  - 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