# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9533342-e50c-4dfe-b695-4b5001a8b3ec/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 LiBiF6 / R-3 (148) / materials id 27419](https://mdr.nims.go.jp/datasets/392f6c72-c6af-4d65-874d-5bdc09c5de0d)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.581713316666669,     1.490552883333332,     4.693213896666662 ] # a  - [    -2.581713323333330,     1.490552873333332,     4.693213896666662 ] # b  - [     0.000000006666669,    -2.981105756666668,     4.693213896666662 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 6.941000  - symbol: F  # 2    coordinates: [  0.388386780000000,  0.748330930000000,  0.113697060000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.113697060000000,  0.388386770000000,  0.748330940000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.748330940000000,  0.113697050000000,  0.388386780000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.886302950000000,  0.611613230000001,  0.251669070000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.251669070000000,  0.886302960000001,  0.611613220000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.611613220000000,  0.251669080000001,  0.886302950000000 ]    mass: 18.998403  - symbol: Bi # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.193669837610368,     0.111815333581853,     0.071024534715983 ] # a*  - [    -0.193669838043473,     0.111815332715643,     0.071024534715983 ] # b*  - [     0.000000000433105,    -0.223630666297496,     0.071024534715983 ] # c*unit_cell:  lattice:  - [     5.163426640000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -2.581713330000000,     4.471658630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.079641690000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.304915190000000,  0.969774530000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.030225470000000,  0.335140650000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.664859350000000,  0.695084810000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.636441200000000,  0.998192680000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.001807320000000,  0.638248530000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.361751470000000,  0.363558800000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.971581860000000,  0.303107860000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.696892140000000,  0.668473990000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.331526010000000,  0.028418140000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.303107860000000,  0.331526010000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 14    coordinates: [  0.668473990000000,  0.971581860000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 15    coordinates: [  0.028418140000000,  0.696892140000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.638248530000000,  0.636441200000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.363558800000000,  0.001807320000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.998192680000000,  0.361751470000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.969774530000000,  0.664859350000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.335140650000000,  0.304915190000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.695084810000000,  0.030225470000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 22supercell:  lattice:  - [    10.326853280000000,     0.000000020000000,     0.000000000000000 ] # a  - [    -5.163426660000000,     8.943317260000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.079641690000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.152457595000000,  0.484887265000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.652457595000000,  0.484887265000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.152457595000000,  0.984887265000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.652457595000000,  0.984887265000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.015112735000000,  0.167570325000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.515112735000000,  0.167570325000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.015112735000000,  0.667570325000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.515112735000000,  0.667570325000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.332429675000000,  0.347542405000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.832429675000000,  0.347542405000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.332429675000000,  0.847542405000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.832429675000000,  0.847542405000000,  0.083471590000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.318220600000000,  0.499096340000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.818220600000000,  0.499096340000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.318220600000000,  0.999096340000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.818220600000000,  0.999096340000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.000903660000000,  0.319124265000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.500903660000000,  0.319124265000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.000903660000000,  0.819124265000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.500903660000000,  0.819124265000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.180875735000000,  0.181779400000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.680875735000000,  0.181779400000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.180875735000000,  0.681779400000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.680875735000000,  0.681779400000000,  0.249861750000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.485790930000000,  0.151553930000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.985790930000000,  0.151553930000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.485790930000000,  0.651553930000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.985790930000000,  0.651553930000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.348446070000000,  0.334236995000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.848446070000000,  0.334236995000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.348446070000000,  0.834236995000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.848446070000000,  0.834236995000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.165763005000000,  0.014209070000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.665763005000000,  0.014209070000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.165763005000000,  0.514209070000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.665763005000000,  0.514209070000000,  0.416804920000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.151553930000000,  0.165763005000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.651553930000000,  0.165763005000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.151553930000000,  0.665763005000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.651553930000000,  0.665763005000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 53    coordinates: [  0.334236995000000,  0.485790930000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.834236995000000,  0.485790930000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 55    coordinates: [  0.334236995000000,  0.985790930000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.834236995000000,  0.985790930000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 57    coordinates: [  0.014209070000000,  0.348446070000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 58    coordinates: [  0.514209070000000,  0.348446070000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 59    coordinates: [  0.014209070000000,  0.848446070000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.514209070000000,  0.848446070000000,  0.583195080000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.319124265000000,  0.318220600000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.819124265000000,  0.318220600000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.319124265000000,  0.818220600000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.819124265000000,  0.818220600000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 65    coordinates: [  0.181779400000000,  0.000903660000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.681779400000000,  0.000903660000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.181779400000000,  0.500903660000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.681779400000000,  0.500903660000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.499096340000000,  0.180875735000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.999096340000000,  0.180875735000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 71    coordinates: [  0.499096340000000,  0.680875735000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.999096340000000,  0.680875735000000,  0.750138250000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 73    coordinates: [  0.484887265000000,  0.332429675000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.984887265000000,  0.332429675000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 75    coordinates: [  0.484887265000000,  0.832429675000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 76    coordinates: [  0.984887265000000,  0.832429675000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 77    coordinates: [  0.167570325000000,  0.152457595000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.667570325000000,  0.152457595000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 79    coordinates: [  0.167570325000000,  0.652457595000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 80    coordinates: [  0.667570325000000,  0.652457595000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 81    coordinates: [  0.347542405000000,  0.015112735000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 82    coordinates: [  0.847542405000000,  0.015112735000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 83    coordinates: [  0.347542405000000,  0.515112735000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 84    coordinates: [  0.847542405000000,  0.515112735000000,  0.916528410000000 ]    mass: 18.998403    reduced_to: 33  - symbol: Bi # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 85  - symbol: Bi # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 208.980400    reduced_to: 85born_effective_charge:- # 1 (Li)  - [  1.246252370000000, -0.288310740000000, -0.000000000000000 ]  - [  0.288310740000000,  1.246252370000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.418494150000000 ]- # 2 (F)  - [ -1.021242380000000,  0.144389510000000, -0.331224960000000 ]  - [  0.105474460000000, -0.700464640000000,  0.137262800000000 ]  - [ -0.319619020000000,  0.138699050000000, -0.865397170000000 ]- # 3 (F)  - [ -0.672464802231606,  0.095892368319857,  0.046739408274121 ]  - [  0.056977318402667, -1.049242217768393, -0.355480630136271 ]  - [  0.039692609145899, -0.346147715456603, -0.865397170000000 ]- # 4 (F)  - [ -0.888853347785882, -0.181909303052373,  0.284485551725879 ]  - [ -0.220824353822028, -0.832853672214117,  0.218217830136271 ]  - [  0.279926410854101,  0.207448665456603, -0.865397170000000 ]- # 5 (F)  - [ -0.672464802231606,  0.095892368319857,  0.046739408274121 ]  - [  0.056977318402667, -1.049242217768393, -0.355480630136271 ]  - [  0.039692609145899, -0.346147715456603, -0.865397170000000 ]- # 6 (F)  - [ -0.888853347785882, -0.181909303052373,  0.284485551725879 ]  - [ -0.220824353822028, -0.832853672214117,  0.218217830136271 ]  - [  0.279926410854101,  0.207448665456603, -0.865397170000000 ]- # 7 (F)  - [ -1.021242380000000,  0.144389510000000, -0.331224960000000 ]  - [  0.105474460000000, -0.700464640000000,  0.137262800000000 ]  - 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