# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8a3bffa1-616e-4f72-bfa0-5c52740234b0/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 Li10B14Cl2O25 / F23 (196) / materials id 23122](https://mdr.nims.go.jp/datasets/47e86f13-062a-46bb-bc05-205c0443d893)

## 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: "F23"  number: 196  Hall_symbol: "F 2 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.045767940000000,     6.045767940000000 ] # a  - [     6.045767940000000,     0.000000000000000,     6.045767940000000 ] # b  - [     6.045767940000000,     6.045767940000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.405826200000000,  0.864724600000000,  0.864724600000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.864724600000000,  0.864724600000000,  0.405826200000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.864724600000000,  0.405826200000000,  0.864724600000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.864724600000000,  0.864724600000000,  0.864724600000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.043184470000000,  0.456815530000000,  0.456815530000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.456815530000000,  0.043184470000000,  0.456815530000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.456815530000000,  0.456815530000000,  0.043184470000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.043184470000000,  0.043184470000000,  0.456815530000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.043184470000000,  0.456815530000000,  0.043184470000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.456815530000000,  0.043184470000000,  0.043184470000000 ]    mass: 6.941000  - symbol: B  # 11    coordinates: [  0.600936320000000,  0.600936320000000,  0.600936320000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.600936320000000,  0.197191040000000,  0.600936320000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.600936320000000,  0.600936320000000,  0.197191040000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.197191040000000,  0.600936320000000,  0.600936320000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.758161240000000,  0.080612920000000,  0.080612920000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.080612920000000,  0.080612920000000,  0.758161240000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.080612920000000,  0.758161240000000,  0.080612920000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.080612920000000,  0.080612920000000,  0.080612920000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.250621390000000,  0.749378610000000,  0.749378610000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.749378610000000,  0.250621390000000,  0.749378610000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.749378610000000,  0.749378610000000,  0.250621390000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.250621390000000,  0.250621390000000,  0.749378610000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.250621390000000,  0.749378610000000,  0.250621390000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.749378610000000,  0.250621390000000,  0.250621390000000 ]    mass: 10.811000  - symbol: O  # 25    coordinates: [  0.936223040000000,  0.259864560000000,  0.099788380000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.099788380000000,  0.936223040000000,  0.259864560000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.259864560000000,  0.099788380000000,  0.936223040000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.936223040000000,  0.704124020000000,  0.259864560000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.936223040000000,  0.099788380000000,  0.704124020000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.259864560000000,  0.704124020000000,  0.099788380000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.704124020000000,  0.936223040000000,  0.099788380000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.704124020000000,  0.259864560000000,  0.936223040000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.099788380000000,  0.259864560000000,  0.704124020000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.259864560000000,  0.936223040000000,  0.704124020000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.099788380000000,  0.704124020000000,  0.936223040000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.704124020000000,  0.099788380000000,  0.259864560000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.604331720000000,  0.760811780000000,  0.438589580000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.438589580000000,  0.604331720000000,  0.760811780000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.760811780000000,  0.438589580000000,  0.604331720000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.604331720000000,  0.196266920000000,  0.760811780000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.604331720000000,  0.438589580000000,  0.196266920000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.760811780000000,  0.196266920000000,  0.438589580000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.196266920000000,  0.604331720000000,  0.438589580000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.196266920000000,  0.760811780000000,  0.604331720000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.438589580000000,  0.760811780000000,  0.196266920000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.760811780000000,  0.604331720000000,  0.196266920000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.438589580000000,  0.196266920000000,  0.604331720000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.196266920000000,  0.438589580000000,  0.760811780000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cl # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.082702479645621,     0.082702479645621,     0.082702479645621 ] # a*  - [     0.082702479645621,    -0.082702479645621,     0.082702479645621 ] # b*  - [     0.082702479645621,     0.082702479645621,    -0.082702479645621 ] # c*unit_cell:  lattice:  - [    12.091535880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.091535880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.091535880000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.364724600000000,  0.135275400000000,  0.635275400000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.135275400000000,  0.135275400000000,  0.864724600000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.135275400000000,  0.364724600000000,  0.635275400000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.364724600000000,  0.364724600000000,  0.864724600000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.456815530000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.456815530000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.456815530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.043184470000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.043184470000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.043184470000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.364724600000000,  0.635275400000000,  0.135275400000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.135275400000000,  0.635275400000000,  0.364724600000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 13    coordinates: [  0.135275400000000,  0.864724600000000,  0.135275400000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 14    coordinates: [  0.364724600000000,  0.864724600000000,  0.364724600000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 15    coordinates: [  0.456815530000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 16    coordinates: [  0.250000000000000,  0.956815530000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 17    coordinates: [  0.250000000000000,  0.750000000000000,  0.956815530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.543184470000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 19    coordinates: [  0.250000000000000,  0.543184470000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 20    coordinates: [  0.043184470000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 21    coordinates: [  0.864724600000000,  0.135275400000000,  0.135275400000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.635275400000000,  0.135275400000000,  0.364724600000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 23    coordinates: [  0.635275400000000,  0.364724600000000,  0.135275400000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 24    coordinates: [  0.864724600000000,  0.364724600000000,  0.364724600000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 25    coordinates: [  0.956815530000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 26    coordinates: [  0.750000000000000,  0.456815530000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.956815530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.543184470000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 29    coordinates: [  0.750000000000000,  0.043184470000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 30    coordinates: [  0.543184470000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 31    coordinates: [  0.864724600000000,  0.635275400000000,  0.635275400000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.635275400000000,  0.635275400000000,  0.864724600000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 33    coordinates: [  0.635275400000000,  0.864724600000000,  0.635275400000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 34    coordinates: [  0.864724600000000,  0.864724600000000,  0.864724600000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 35    coordinates: [  0.956815530000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 36    coordinates: [  0.750000000000000,  0.956815530000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.456815530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.043184470000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 39    coordinates: [  0.750000000000000,  0.543184470000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 40    coordinates: [  0.543184470000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: B  # 41    coordinates: [  0.600936320000000,  0.100936320000000,  0.100936320000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.399063680000000,  0.100936320000000,  0.899063680000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.899063680000000,  0.399063680000000,  0.100936320000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.100936320000000,  0.399063680000000,  0.899063680000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.080612920000000,  0.419387080000000,  0.419387080000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 46    coordinates: [  0.419387080000000,  0.419387080000000,  0.080612920000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 47    coordinates: [  0.419387080000000,  0.080612920000000,  0.419387080000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 48    coordinates: [  0.080612920000000,  0.080612920000000,  0.080612920000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 49    coordinates: [  0.249378610000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 50    coordinates: [  0.500000000000000,  0.249378610000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.249378610000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.750621390000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 53    coordinates: [  0.000000000000000,  0.250621390000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 54    coordinates: [  0.250621390000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 55    coordinates: [  0.600936320000000,  0.600936320000000,  0.600936320000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 56    coordinates: [  0.399063680000000,  0.600936320000000,  0.399063680000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 57    coordinates: [  0.899063680000000,  0.899063680000000,  0.600936320000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 58    coordinates: [  0.100936320000000,  0.899063680000000,  0.399063680000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 59    coordinates: [  0.080612920000000,  0.919387080000000,  0.919387080000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 60    coordinates: [  0.419387080000000,  0.919387080000000,  0.580612920000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 61    coordinates: [  0.419387080000000,  0.580612920000000,  0.919387080000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 62    coordinates: [  0.080612920000000,  0.580612920000000,  0.580612920000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 63    coordinates: [  0.249378610000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 64    coordinates: [  0.500000000000000,  0.749378610000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 65    coordinates: [  0.500000000000000,  0.500000000000000,  0.749378610000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.250621390000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 67    coordinates: [  0.000000000000000,  0.750621390000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 68    coordinates: [  0.250621390000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 69    coordinates: [  0.100936320000000,  0.100936320000000,  0.600936320000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 70    coordinates: [  0.899063680000000,  0.100936320000000,  0.399063680000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 71    coordinates: [  0.399063680000000,  0.399063680000000,  0.600936320000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 72    coordinates: [  0.600936320000000,  0.399063680000000,  0.399063680000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 73    coordinates: [  0.580612920000000,  0.419387080000000,  0.919387080000000 ]    mass: 10.811000    reduced_to: 45  - symbol: B  # 74    coordinates: [  0.919387080000000,  0.419387080000000,  0.580612920000000 ]    mass: 10.811000    reduced_to: 46  - symbol: B  # 75    coordinates: [  0.919387080000000,  0.080612920000000,  0.919387080000000 ]    mass: 10.811000    reduced_to: 47  - symbol: B  # 76    coordinates: [  0.580612920000000,  0.080612920000000,  0.580612920000000 ]    mass: 10.811000    reduced_to: 48  - symbol: B  # 77    coordinates: [  0.749378610000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 78    coordinates: [  0.000000000000000,  0.249378610000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.749378610000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.250621390000000 ]    mass: 10.811000    reduced_to: 52  - 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