# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b29acd2-647b-412c-b156-dbf6289f9a31/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 KLi6BiO6 / R-3m (166) / materials id 23582](https://mdr.nims.go.jp/datasets/99777ac9-6eb7-4d1d-9d32-cc25784d1ff7)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.214678773333337,     2.433345919999998,     2.434710419999997 ] # a  - [    -4.214678766666662,     2.433345919999998,     2.434710419999997 ] # b  - [    -0.000000006666662,    -4.866691840000002,     2.434710419999997 ] # c  points:  - symbol: Li # 1    coordinates: [  0.344187530000000,  0.000000000000002,  0.655812480000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.655812480000002,  0.344187530000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.344187520000000,  0.655812470000001,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.344187530000002,  0.655812480000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.655812480000000,  0.000000000000002,  0.344187530000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.655812470000000,  0.344187520000001,  0.000000000000000 ]    mass: 6.941000  - symbol: O  # 7    coordinates: [  0.907730710000000,  0.280779820000001,  0.280779820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.280779820000000,  0.907730710000001,  0.280779820000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.719220180000000,  0.719220180000002,  0.092269290000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.092269290000000,  0.719220180000001,  0.719220180000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.719220180000000,  0.092269290000002,  0.719220180000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.280779820000000,  0.280779820000001,  0.907730710000000 ]    mass: 15.999400  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 39.098300  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.118633003198011,     0.068492796236395,     0.136908821104620 ] # a*  - [    -0.118633003198011,     0.068492796561415,     0.136908821104620 ] # b*  - [    -0.000000000000000,    -0.136985592797810,     0.136908821104620 ] # c*unit_cell:  lattice:  - [     8.429357540000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.214678760000000,     7.300037760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.304131260000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.677520860000000,  0.010854190000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.322479140000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.010854190000000,  0.333333330000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.010854190000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.989145810000000,  0.322479140000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.322479140000000,  0.333333330000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.344187530000000,  0.344187530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.655812470000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.677520860000000,  0.666666670000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.344187530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.655812470000000,  0.655812470000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.989145810000000,  0.666666670000000,  0.666666670000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.010854190000000,  0.677520860000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.666666670000000,  0.989145810000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.344187530000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.666666670000000,  0.677520860000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.322479140000000,  0.989145810000000,  0.333333330000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.655812470000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.417967260000000,  0.208983630000000,  0.489763450000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.791016370000000,  0.208983630000000,  0.489763450000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.208983630000000,  0.417967260000000,  0.510236550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.582032740000000,  0.791016370000000,  0.510236550000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.208983630000000,  0.791016370000000,  0.510236550000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.791016370000000,  0.582032740000000,  0.489763450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.084633920000000,  0.542316970000000,  0.823096780000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.457683030000000,  0.542316970000000,  0.823096780000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 27    coordinates: [  0.875650300000000,  0.751300590000000,  0.843569890000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 28    coordinates: [  0.248699410000000,  0.124349700000000,  0.843569890000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 29    coordinates: [  0.875650300000000,  0.124349700000000,  0.843569890000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 30    coordinates: [  0.457683030000000,  0.915366080000000,  0.823096780000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 31    coordinates: [  0.751300590000000,  0.875650300000000,  0.156430110000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.124349700000000,  0.875650300000000,  0.156430110000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.542316970000000,  0.084633920000000,  0.176903220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.915366080000000,  0.457683030000000,  0.176903220000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.542316970000000,  0.457683030000000,  0.176903220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.124349700000000,  0.248699410000000,  0.156430110000000 ]    mass: 15.999400    reduced_to: 24  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 40supercell:  lattice:  - [     8.429357540000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.214678760000000,     7.300037760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.608262520000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.677520860000000,  0.010854190000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.677520860000000,  0.010854190000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.333333330000000,  0.322479140000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.333333330000000,  0.322479140000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.010854190000000,  0.333333330000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.010854190000000,  0.333333330000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.010854190000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.333333330000000,  0.010854190000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.989145810000000,  0.322479140000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.989145810000000,  0.322479140000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.322479140000000,  0.333333330000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.322479140000000,  0.333333330000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.344187530000000,  0.344187530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.344187530000000,  0.344187530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.655812470000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.655812470000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 17    coordinates: [  0.677520860000000,  0.666666670000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.677520860000000,  0.666666670000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.344187530000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.344187530000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 21    coordinates: [  0.655812470000000,  0.655812470000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 22    coordinates: [  0.655812470000000,  0.655812470000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 23    coordinates: [  0.989145810000000,  0.666666670000000,  0.333333335000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 24    coordinates: [  0.989145810000000,  0.666666670000000,  0.833333335000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 25    coordinates: [  0.010854190000000,  0.677520860000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.010854190000000,  0.677520860000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.666666670000000,  0.989145810000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 28    coordinates: [  0.666666670000000,  0.989145810000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 29    coordinates: [  0.344187530000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 30    coordinates: [  0.344187530000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 31    coordinates: [  0.666666670000000,  0.677520860000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 32    coordinates: [  0.666666670000000,  0.677520860000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 33    coordinates: [  0.322479140000000,  0.989145810000000,  0.166666665000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 34    coordinates: [  0.322479140000000,  0.989145810000000,  0.666666665000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 35    coordinates: [  0.655812470000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 36    coordinates: [  0.655812470000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.417967260000000,  0.208983630000000,  0.244881725000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.417967260000000,  0.208983630000000,  0.744881725000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.791016370000000,  0.208983630000000,  0.244881725000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.791016370000000,  0.208983630000000,  0.744881725000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.208983630000000,  0.417967260000000,  0.255118275000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.208983630000000,  0.417967260000000,  0.755118275000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.582032740000000,  0.791016370000000,  0.255118275000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.582032740000000,  0.791016370000000,  0.755118275000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.208983630000000,  0.791016370000000,  0.255118275000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.208983630000000,  0.791016370000000,  0.755118275000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.791016370000000,  0.582032740000000,  0.244881725000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.791016370000000,  0.582032740000000,  0.744881725000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.084633920000000,  0.542316970000000,  0.411548390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.084633920000000,  0.542316970000000,  0.911548390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.457683030000000,  0.542316970000000,  0.411548390000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 52    coordinates: [  0.457683030000000,  0.542316970000000,  0.911548390000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 53    coordinates: [  0.875650300000000,  0.751300590000000,  0.421784945000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.875650300000000,  0.751300590000000,  0.921784945000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 55    coordinates: [  0.248699410000000,  0.124349700000000,  0.421784945000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.248699410000000,  0.124349700000000,  0.921784945000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 57    coordinates: [  0.875650300000000,  0.124349700000000,  0.421784945000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 58    coordinates: [  0.875650300000000,  0.124349700000000,  0.921784945000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 59    coordinates: [  0.457683030000000,  0.915366080000000,  0.411548390000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 60    coordinates: [  0.457683030000000,  0.915366080000000,  0.911548390000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 61    coordinates: [  0.751300590000000,  0.875650300000000,  0.078215055000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.751300590000000,  0.875650300000000,  0.578215055000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.124349700000000,  0.875650300000000,  0.078215055000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.124349700000000,  0.875650300000000,  0.578215055000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.542316970000000,  0.084633920000000,  0.088451610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.542316970000000,  0.084633920000000,  0.588451610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.915366080000000,  0.457683030000000,  0.088451610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.915366080000000,  0.457683030000000,  0.588451610000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.542316970000000,  0.457683030000000,  0.088451610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.542316970000000,  0.457683030000000,  0.588451610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.124349700000000,  0.248699410000000,  0.078215055000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.124349700000000,  0.248699410000000,  0.578215055000000 ]    mass: 15.999400    reduced_to: 47  - symbol: K  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 73  - symbol: Bi # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 79  - symbol: Bi # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 79  - symbol: Bi # 81    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 208.980400    reduced_to: 79  - symbol: Bi # 82    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 208.980400    reduced_to: 79  - symbol: Bi # 83    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 208.980400    reduced_to: 79  - symbol: Bi # 84    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 208.980400    reduced_to: 79displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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