# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a94957f3-36f5-41b0-b6d8-18bf1c9e50b4/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 KAu(SO4)2 / C2/c (15) / materials id 561454](https://mdr.nims.go.jp/datasets/11f89062-fed1-42a7-ac0b-60423cd2fffc)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.611752375000000,    -3.702361640000000,     0.013564645000000 ] # a  - [     5.611752375000000,     3.702361640000000,     0.013564645000000 ] # b  - [    -4.487262220000000,     0.000000000000000,     8.328169279999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.980261920000000,  0.019738080000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.019738080000000,  0.980261920000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Au # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569  - symbol: Au # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: S  # 5    coordinates: [  0.284905150000000,  0.320922550000000,  0.140529510000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.679077450000000,  0.715094850000000,  0.359470490000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.320922550000000,  0.284905150000000,  0.640529510000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.715094850000000,  0.679077450000000,  0.859470490000000 ]    mass: 32.065000  - symbol: O  # 9    coordinates: [  0.447201430000000,  0.846478050000000,  0.318705960000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.723068530000000,  0.502440490000000,  0.215773330000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.172956840000000,  0.148280700000000,  0.085553150000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.733586240000000,  0.609648600000000,  0.494456010000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.827043160000000,  0.851719300000000,  0.914446850000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.851719300000000,  0.827043160000000,  0.414446850000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.276931470000000,  0.497559510000000,  0.784226670000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.609648600000000,  0.733586240000000,  0.994456010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.502440490000000,  0.723068530000000,  0.715773330000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.390351400000000,  0.266413760000000,  0.005543990000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.497559510000000,  0.276931470000000,  0.284226670000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.552798570000000,  0.153521950000000,  0.681294040000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.846478050000000,  0.447201430000000,  0.818705960000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.153521950000000,  0.552798570000000,  0.181294040000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.148280700000000,  0.172956840000000,  0.585553150000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.266413760000000,  0.390351400000000,  0.505543990000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.088982837706295,    -0.135048935954295,     0.047944429615130 ] # a*  - [     0.088982837706295,     0.135048935954295,     0.047944429615130 ] # b*  - [    -0.000289864570231,     0.000000000000000,     0.119918227894749 ] # c*unit_cell:  lattice:  - [    11.223504750000000,     0.000000000000000,     0.027129290000000 ] # a  - [     0.000000000000000,     7.404723280000000,     0.000000000000000 ] # b  - [    -4.487262220000000,     0.000000000000000,     8.328169279999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.019738080000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.480261920000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.519738080000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.980261920000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Au # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 5  - symbol: Au # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 6  - symbol: Au # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 5  - symbol: Au # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 6  - symbol: S  # 9    coordinates: [  0.302913850000000,  0.018008700000000,  0.140529510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.697086150000000,  0.018008700000000,  0.359470490000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.802913850000000,  0.481991300000000,  0.640529510000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.197086150000000,  0.481991300000000,  0.859470490000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.802913850000000,  0.518008700000000,  0.140529510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.197086150000000,  0.518008700000000,  0.359470490000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.302913850000000,  0.981991300000000,  0.640529510000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 16    coordinates: [  0.697086150000000,  0.981991300000000,  0.859470490000000 ]    mass: 32.065000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.646839740000000,  0.199638310000000,  0.318705960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.612754510000000,  0.889685980000000,  0.215773330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.160618770000000,  0.987661930000000,  0.085553150000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.671617420000000,  0.938031180000000,  0.494456010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.339381230000000,  0.512338070000000,  0.914446850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.839381230000000,  0.987661930000000,  0.414446850000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.887245490000000,  0.610314020000000,  0.784226670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.171617420000000,  0.561968820000000,  0.994456010000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.612754510000000,  0.110314020000000,  0.715773330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.328382580000000,  0.938031180000000,  0.005543990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.887245490000000,  0.389685980000000,  0.284226670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.853160260000000,  0.300361690000000,  0.681294040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.146839740000000,  0.300361690000000,  0.818705960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.353160260000000,  0.199638310000000,  0.181294040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.660618770000000,  0.512338070000000,  0.585553150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.828382580000000,  0.561968820000000,  0.505543990000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.146839740000000,  0.699638310000000,  0.318705960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.112754510000000,  0.389685980000000,  0.215773330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.660618770000000,  0.487661930000000,  0.085553150000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.171617420000000,  0.438031180000000,  0.494456010000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.839381230000000,  0.012338070000000,  0.914446850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.339381230000000,  0.487661930000000,  0.414446850000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.387245490000000,  0.110314020000000,  0.784226670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.671617420000000,  0.061968820000000,  0.994456010000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.112754510000000,  0.610314020000000,  0.715773330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.828382580000000,  0.438031180000000,  0.005543990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.387245490000000,  0.889685980000000,  0.284226670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.353160260000000,  0.800361690000000,  0.681294040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.646839740000000,  0.800361690000000,  0.818705960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.853160260000000,  0.699638310000000,  0.181294040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.160618770000000,  0.012338070000000,  0.585553150000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.328382580000000,  0.061968820000000,  0.505543990000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    11.223504750000000,     0.000000000000000,     0.027129290000000 ] # a  - [     0.000000000000000,    14.809446560000000,     0.000000000000000 ] # b  - [    -4.487262220000000,     0.000000000000000,     8.328169279999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.009869040000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.509869040000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.240130960000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.740130960000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.259869040000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.759869040000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.490130960000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.990130960000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Au # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 11    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 11  - symbol: Au # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 11  - symbol: Au # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 9  - symbol: Au # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 11  - symbol: Au # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 11  - symbol: S  # 17    coordinates: [  0.302913850000000,  0.009004350000000,  0.140529510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.302913850000000,  0.509004350000000,  0.140529510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.697086150000000,  0.009004350000000,  0.359470490000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.697086150000000,  0.509004350000000,  0.359470490000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.802913850000000,  0.240995650000000,  0.640529510000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.802913850000000,  0.740995650000000,  0.640529510000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.197086150000000,  0.240995650000000,  0.859470490000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.197086150000000,  0.740995650000000,  0.859470490000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.802913850000000,  0.259004350000000,  0.140529510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.802913850000000,  0.759004350000000,  0.140529510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 27    coordinates: [  0.197086150000000,  0.259004350000000,  0.359470490000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.197086150000000,  0.759004350000000,  0.359470490000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 29    coordinates: [  0.302913850000000,  0.490995650000000,  0.640529510000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 30    coordinates: [  0.302913850000000,  0.990995650000000,  0.640529510000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 31    coordinates: [  0.697086150000000,  0.490995650000000,  0.859470490000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 32    coordinates: [  0.697086150000000,  0.990995650000000,  0.859470490000000 ]    mass: 32.065000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.646839740000000,  0.099819155000000,  0.318705960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.646839740000000,  0.599819155000000,  0.318705960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.612754510000000,  0.444842990000000,  0.215773330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.612754510000000,  0.944842990000000,  0.215773330000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.160618770000000,  0.493830965000000,  0.085553150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.160618770000000,  0.993830965000000,  0.085553150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.671617420000000,  0.469015590000000,  0.494456010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.671617420000000,  0.969015590000000,  0.494456010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.339381230000000,  0.256169035000000,  0.914446850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.339381230000000,  0.756169035000000,  0.914446850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.839381230000000,  0.493830965000000,  0.414446850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.839381230000000,  0.993830965000000,  0.414446850000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.887245490000000,  0.305157010000000,  0.784226670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.887245490000000,  0.805157010000000,  0.784226670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.171617420000000,  0.280984410000000,  0.994456010000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.171617420000000,  0.780984410000000,  0.994456010000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.612754510000000,  0.055157010000000,  0.715773330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.612754510000000,  0.555157010000000,  0.715773330000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.328382580000000,  0.469015590000000,  0.005543990000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.328382580000000,  0.969015590000000,  0.005543990000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.887245490000000,  0.194842990000000,  0.284226670000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.887245490000000,  0.694842990000000,  0.284226670000000 ]    mass: 15.999400    reduced_to: 53  - 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