# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/198296ff-1e61-44cc-bab6-1fc9c7c14501/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 LiAsH2OF6 / Imma (74) / materials id 697263](https://mdr.nims.go.jp/datasets/28eee1e1-14aa-45e9-b4b4-fcca76551483)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"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,   2 ]primitive_cell:  lattice:  - [    -5.251528210000000,     3.719146045000000,     3.060119840000000 ] # a  - [     5.251528210000000,    -3.719146045000000,     3.060119840000000 ] # b  - [     5.251528210000000,     3.719146045000000,    -3.060119840000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: As # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: H  # 5    coordinates: [  0.520963720000000,  0.845473030000000,  0.824509310000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.479036280000000,  0.154526970000000,  0.175490690000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.479036280000000,  0.303545590000000,  0.324509310000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.520963720000000,  0.696454410000000,  0.675490690000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.423330110000000,  0.673330110000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.576669890000000,  0.326669890000000,  0.250000000000000 ]    mass: 15.999400  - symbol: F  # 11    coordinates: [  0.719724470000000,  0.188554160000000,  0.968829690000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.280275530000000,  0.811445840000000,  0.031170310000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.280275530000000,  0.249105220000000,  0.468829690000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.719724470000000,  0.750894780000000,  0.531170310000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.796838700000000,  0.847538080000000,  0.216975880000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.869437800000000,  0.152461920000000,  0.449300620000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.869437800000000,  0.420137180000000,  0.716975880000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.796838700000000,  0.579862820000000,  0.949300620000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.203161300000000,  0.152461920000000,  0.783024120000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.130562200000000,  0.847538080000000,  0.550699380000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.130562200000000,  0.579862820000000,  0.283024120000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.203161300000000,  0.420137180000000,  0.050699380000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.134439463777497,     0.163392293812912 ] # a*  - [     0.095210380675076,     0.000000000000000,     0.163392293812912 ] # b*  - [     0.095210380675076,     0.134439463777497,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.503056420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.438292090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.120239680000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: As # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: H  # 9    coordinates: [  0.074509310000000,  0.750000000000000,  0.770963720000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.425490690000000,  0.750000000000000,  0.729036280000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.574509310000000,  0.750000000000000,  0.729036280000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.925490690000000,  0.750000000000000,  0.770963720000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.574509310000000,  0.250000000000000,  0.270963720000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.925490690000000,  0.250000000000000,  0.229036280000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.074509310000000,  0.250000000000000,  0.229036280000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 16    coordinates: [  0.425490690000000,  0.250000000000000,  0.270963720000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.750000000000000,  0.673330110000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.826669890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.173330110000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.250000000000000,  0.326669890000000 ]    mass: 15.999400    reduced_to: 18  - symbol: F  # 21    coordinates: [  0.218829690000000,  0.750000000000000,  0.969724470000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.281170310000000,  0.750000000000000,  0.530275530000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.718829690000000,  0.750000000000000,  0.530275530000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.781170310000000,  0.750000000000000,  0.969724470000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.133837630000000,  0.083138250000000,  0.713700450000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.366162370000000,  0.083138250000000,  0.786299550000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.133837630000000,  0.583138250000000,  0.286299550000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.366162370000000,  0.583138250000000,  0.213700450000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.366162370000000,  0.416861750000000,  0.786299550000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.133837630000000,  0.416861750000000,  0.713700450000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.366162370000000,  0.916861750000000,  0.213700450000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.133837630000000,  0.916861750000000,  0.286299550000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.718829690000000,  0.250000000000000,  0.469724470000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.781170310000000,  0.250000000000000,  0.030275530000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.218829690000000,  0.250000000000000,  0.030275530000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 36    coordinates: [  0.281170310000000,  0.250000000000000,  0.469724470000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 37    coordinates: [  0.633837630000000,  0.583138250000000,  0.213700450000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 38    coordinates: [  0.866162370000000,  0.583138250000000,  0.286299550000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 39    coordinates: [  0.633837630000000,  0.083138250000000,  0.786299550000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 40    coordinates: [  0.866162370000000,  0.083138250000000,  0.713700450000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 41    coordinates: [  0.866162370000000,  0.916861750000000,  0.286299550000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 42    coordinates: [  0.633837630000000,  0.916861750000000,  0.213700450000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 43    coordinates: [  0.866162370000000,  0.416861750000000,  0.713700450000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 44    coordinates: [  0.633837630000000,  0.416861750000000,  0.786299550000000 ]    mass: 18.998403    reduced_to: 32supercell:  lattice:  - [    10.503056420000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.438292090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.240479360000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: As # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: H  # 17    coordinates: [  0.074509310000000,  0.750000000000000,  0.385481860000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.074509310000000,  0.750000000000000,  0.885481860000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.425490690000000,  0.750000000000000,  0.364518140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.425490690000000,  0.750000000000000,  0.864518140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.574509310000000,  0.750000000000000,  0.364518140000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.574509310000000,  0.750000000000000,  0.864518140000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.925490690000000,  0.750000000000000,  0.385481860000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.925490690000000,  0.750000000000000,  0.885481860000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.574509310000000,  0.250000000000000,  0.135481860000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.574509310000000,  0.250000000000000,  0.635481860000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 27    coordinates: [  0.925490690000000,  0.250000000000000,  0.114518140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.925490690000000,  0.250000000000000,  0.614518140000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.074509310000000,  0.250000000000000,  0.114518140000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 30    coordinates: [  0.074509310000000,  0.250000000000000,  0.614518140000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 31    coordinates: [  0.425490690000000,  0.250000000000000,  0.135481860000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 32    coordinates: [  0.425490690000000,  0.250000000000000,  0.635481860000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.750000000000000,  0.336665055000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.836665055000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.750000000000000,  0.413334945000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.913334945000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.250000000000000,  0.086665055000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.586665055000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.250000000000000,  0.163334945000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.250000000000000,  0.663334945000000 ]    mass: 15.999400    reduced_to: 35  - symbol: F  # 41    coordinates: [  0.218829690000000,  0.750000000000000,  0.484862235000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.218829690000000,  0.750000000000000,  0.984862235000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.281170310000000,  0.750000000000000,  0.265137765000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.281170310000000,  0.750000000000000,  0.765137765000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.718829690000000,  0.750000000000000,  0.265137765000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.718829690000000,  0.750000000000000,  0.765137765000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.781170310000000,  0.750000000000000,  0.484862235000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.781170310000000,  0.750000000000000,  0.984862235000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.133837630000000,  0.083138250000000,  0.356850225000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.133837630000000,  0.083138250000000,  0.856850225000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.366162370000000,  0.083138250000000,  0.393149775000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.366162370000000,  0.083138250000000,  0.893149775000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.133837630000000,  0.583138250000000,  0.143149775000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.133837630000000,  0.583138250000000,  0.643149775000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.366162370000000,  0.583138250000000,  0.106850225000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.366162370000000,  0.583138250000000,  0.606850225000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.366162370000000,  0.416861750000000,  0.393149775000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.366162370000000,  0.416861750000000,  0.893149775000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.133837630000000,  0.416861750000000,  0.356850225000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.133837630000000,  0.416861750000000,  0.856850225000000 ]    mass: 18.998403    reduced_to: 59  - 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