# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbc475f8-bc97-4a8e-ad21-8c9767dca0ca/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 Al2H12(SeO5)3 / P-62c (190) / materials id 707424](https://mdr.nims.go.jp/datasets/aaf13316-bb3e-4433-9088-ff78f0bcdbce)

## 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: "P-62c"  number: 190  Hall_symbol: "P -6c -2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.703622149999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.351811070000000,     7.537557890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.803993230000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.028095090000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.471904910000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.528095090000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.971904910000000 ]    mass: 26.981539  - symbol: H  # 5    coordinates: [  0.580739770000000,  0.781329150000000,  0.360612040000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.200589370000000,  0.419260230000000,  0.360612040000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.218670850000000,  0.799410630000000,  0.360612040000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.580739770000000,  0.781329150000000,  0.139387960000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.200589370000000,  0.419260230000000,  0.139387960000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.218670850000000,  0.799410630000000,  0.139387960000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.419260230000000,  0.200589370000000,  0.860612040000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.799410630000000,  0.218670850000000,  0.860612040000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.781329150000000,  0.580739770000000,  0.860612040000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.419260230000000,  0.200589370000000,  0.639387960000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.799410630000000,  0.218670850000000,  0.639387960000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.781329150000000,  0.580739770000000,  0.639387960000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.523969490000000,  0.576778790000000,  0.404223750000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.052809300000000,  0.476030510000000,  0.404223750000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.423221210000000,  0.947190700000000,  0.404223750000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.523969490000000,  0.576778790000000,  0.095776250000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.052809300000000,  0.476030510000000,  0.095776250000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.423221210000000,  0.947190700000000,  0.095776250000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.476030510000000,  0.052809300000000,  0.904223750000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.947190700000000,  0.423221210000000,  0.904223750000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.576778790000000,  0.523969490000000,  0.904223750000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.476030510000000,  0.052809300000000,  0.595776250000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.947190700000000,  0.423221210000000,  0.595776250000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.576778790000000,  0.523969490000000,  0.595776250000000 ]    mass: 1.007940  - symbol: Se # 29    coordinates: [  0.737183050000000,  0.123464320000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.386281230000000,  0.262816950000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.876535680000000,  0.613718770000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.262816950000000,  0.386281230000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.613718770000000,  0.876535680000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.123464320000000,  0.737183050000000,  0.750000000000000 ]    mass: 78.960000  - symbol: O  # 35    coordinates: [  0.312184090000000,  0.834061340000000,  0.428499640000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.521877260000000,  0.687815910000000,  0.428499640000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.165938660000000,  0.478122740000000,  0.428499640000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.312184090000000,  0.834061340000000,  0.071500360000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.521877260000000,  0.687815910000000,  0.071500360000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.165938660000000,  0.478122740000000,  0.071500360000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.687815910000000,  0.521877260000000,  0.928499640000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.478122740000000,  0.165938660000000,  0.928499640000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.834061340000000,  0.312184090000000,  0.928499640000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.687815910000000,  0.521877260000000,  0.571500360000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.478122740000000,  0.165938660000000,  0.571500360000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.834061340000000,  0.312184090000000,  0.571500360000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.870413840000000,  0.481058310000000,  0.127006280000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.610644470000000,  0.129586160000000,  0.127006280000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.518941690000000,  0.389355530000000,  0.127006280000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.870413840000000,  0.481058310000000,  0.372993720000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.610644470000000,  0.129586160000000,  0.372993720000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.518941690000000,  0.389355530000000,  0.372993720000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.129586160000000,  0.610644470000000,  0.627006280000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.389355530000000,  0.518941690000000,  0.627006280000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.481058310000000,  0.870413840000000,  0.627006280000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.129586160000000,  0.610644470000000,  0.872993720000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.389355530000000,  0.518941690000000,  0.872993720000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.481058310000000,  0.870413840000000,  0.872993720000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.672087670000000,  0.905199420000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.233111750000000,  0.327912330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.094800580000000,  0.766888250000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.327912330000000,  0.233111750000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.766888250000000,  0.094800580000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.905199420000000,  0.672087670000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.114894693584555,     0.066334482165486,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.132668964483402,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092558369735298 ] # c*unit_cell:  lattice:  - [     8.703622149999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.351811070000000,     7.537557890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.803993230000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.028095090000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.471904910000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.528095090000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.971904910000000 ]    mass: 26.981539    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.580739770000000,  0.781329150000000,  0.360612040000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.200589370000000,  0.419260230000000,  0.360612040000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.218670850000000,  0.799410630000000,  0.360612040000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.580739770000000,  0.781329150000000,  0.139387960000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.200589370000000,  0.419260230000000,  0.139387960000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.218670850000000,  0.799410630000000,  0.139387960000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.419260230000000,  0.200589370000000,  0.860612040000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.799410630000000,  0.218670850000000,  0.860612040000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.781329150000000,  0.580739770000000,  0.860612040000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.419260230000000,  0.200589370000000,  0.639387960000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.799410630000000,  0.218670850000000,  0.639387960000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.781329150000000,  0.580739770000000,  0.639387960000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.523969490000000,  0.576778790000000,  0.404223750000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.052809300000000,  0.476030510000000,  0.404223750000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.423221210000000,  0.947190700000000,  0.404223750000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.523969490000000,  0.576778790000000,  0.095776250000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.052809300000000,  0.476030510000000,  0.095776250000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.423221210000000,  0.947190700000000,  0.095776250000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.476030510000000,  0.052809300000000,  0.904223750000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.947190700000000,  0.423221210000000,  0.904223750000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.576778790000000,  0.523969490000000,  0.904223750000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.476030510000000,  0.052809300000000,  0.595776250000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.947190700000000,  0.423221210000000,  0.595776250000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.576778790000000,  0.523969490000000,  0.595776250000000 ]    mass: 1.007940    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.737183050000000,  0.123464320000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.386281230000000,  0.262816950000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.876535680000000,  0.613718770000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.262816950000000,  0.386281230000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.613718770000000,  0.876535680000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.123464320000000,  0.737183050000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.312184090000000,  0.834061340000000,  0.428499640000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.521877260000000,  0.687815910000000,  0.428499640000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.165938660000000,  0.478122740000000,  0.428499640000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.312184090000000,  0.834061340000000,  0.071500360000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.521877260000000,  0.687815910000000,  0.071500360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.165938660000000,  0.478122740000000,  0.071500360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.687815910000000,  0.521877260000000,  0.928499640000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.478122740000000,  0.165938660000000,  0.928499640000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.834061340000000,  0.312184090000000,  0.928499640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.687815910000000,  0.521877260000000,  0.571500360000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.478122740000000,  0.165938660000000,  0.571500360000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.834061340000000,  0.312184090000000,  0.571500360000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.870413840000000,  0.481058310000000,  0.127006280000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.610644470000000,  0.129586160000000,  0.127006280000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.518941690000000,  0.389355530000000,  0.127006280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.870413840000000,  0.481058310000000,  0.372993720000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.610644470000000,  0.129586160000000,  0.372993720000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.518941690000000,  0.389355530000000,  0.372993720000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.129586160000000,  0.610644470000000,  0.627006280000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.389355530000000,  0.518941690000000,  0.627006280000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.481058310000000,  0.870413840000000,  0.627006280000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.129586160000000,  0.610644470000000,  0.872993720000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.389355530000000,  0.518941690000000,  0.872993720000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.481058310000000,  0.870413840000000,  0.872993720000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.672087670000000,  0.905199420000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.233111750000000,  0.327912330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.094800580000000,  0.766888250000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.327912330000000,  0.233111750000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.766888250000000,  0.094800580000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.905199420000000,  0.672087670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64supercell:  lattice:  - [     8.703622149999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.351811070000000,     7.537557890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.803993230000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.028095090000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.471904910000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.528095090000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.971904910000000 ]    mass: 26.981539    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.580739770000000,  0.781329150000000,  0.360612040000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.200589370000000,  0.419260230000000,  0.360612040000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.218670850000000,  0.799410630000000,  0.360612040000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.580739770000000,  0.781329150000000,  0.139387960000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.200589370000000,  0.419260230000000,  0.139387960000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.218670850000000,  0.799410630000000,  0.139387960000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.419260230000000,  0.200589370000000,  0.860612040000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.799410630000000,  0.218670850000000,  0.860612040000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.781329150000000,  0.580739770000000,  0.860612040000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.419260230000000,  0.200589370000000,  0.639387960000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.799410630000000,  0.218670850000000,  0.639387960000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.781329150000000,  0.580739770000000,  0.639387960000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.523969490000000,  0.576778790000000,  0.404223750000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.052809300000000,  0.476030510000000,  0.404223750000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.423221210000000,  0.947190700000000,  0.404223750000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.523969490000000,  0.576778790000000,  0.095776250000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.052809300000000,  0.476030510000000,  0.095776250000000 ]    mass: 1.007940    reduced_to: 21  - 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