# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b1122a3-5ccf-4a8a-ae7c-4739b831ab6c/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 K6NaAu2IO8 / P2/c (13) / materials id 555392](https://mdr.nims.go.jp/datasets/b3a1cac5-4905-49a0-8d50-65215bf3b820)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.082102040000000,     0.000000000000000,     0.004228730000000 ] # a  - [     0.000000000000000,     9.870098940000000,     0.000000000000000 ] # b  - [    -6.503910790000000,     0.000000000000000,    10.063618510000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.012750820000000,  0.336424470000000,  0.411896620000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.642828500000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.528555960000000,  0.182455950000000,  0.412591390000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.843372360000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.012750820000000,  0.663575530000000,  0.911896620000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.156627640000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.528555960000000,  0.817544050000000,  0.912591390000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.987249180000000,  0.336424470000000,  0.088103380000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.357171500000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.987249180000000,  0.663575530000000,  0.588103380000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.471444040000000,  0.817544050000000,  0.587408610000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.471444040000000,  0.182455950000000,  0.087408610000000 ]    mass: 39.098300  - symbol: Na # 13    coordinates: [  0.500000000000000,  0.493940100000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.506059900000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Au # 15    coordinates: [  0.000000000000000,  0.955764350000000,  0.750000000000000 ]    mass: 196.966569  - symbol: Au # 16    coordinates: [  0.000000000000000,  0.044235650000000,  0.250000000000000 ]    mass: 196.966569  - symbol: Au # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569  - symbol: Au # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: I  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: O  # 21    coordinates: [  0.262128620000000,  0.428449440000000,  0.013886240000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.213924930000000,  0.946605950000000,  0.689217830000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.786075070000000,  0.053394050000000,  0.310782170000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.288790900000000,  0.581014860000000,  0.833203490000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.503075420000000,  0.339630870000000,  0.592095140000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.496924580000000,  0.660369130000000,  0.407904860000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.262128620000000,  0.571550560000000,  0.513886240000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.288790900000000,  0.418985140000000,  0.333203490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.737871380000000,  0.428449440000000,  0.486113760000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.711209100000000,  0.418985140000000,  0.166796510000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.786075070000000,  0.946605950000000,  0.810782170000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.213924930000000,  0.053394050000000,  0.189217830000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.711209100000000,  0.581014860000000,  0.666796510000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.503075420000000,  0.660369130000000,  0.092095140000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.496924580000000,  0.339630870000000,  0.907904860000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.737871380000000,  0.571550560000000,  0.986113760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.141146547884748,     0.000000000000000,     0.091220126721483 ] # a*  - [     0.000000000000000,     0.101316106969035,     0.000000000000000 ] # b*  - [    -0.000059309744387,     0.000000000000000,     0.099329505954566 ] # c*unit_cell:  lattice:  - [     7.082102040000000,     0.000000000000000,     0.004228730000000 ] # a  - [     0.000000000000000,     9.870098940000000,     0.000000000000000 ] # b  - [    -6.503910790000000,     0.000000000000000,    10.063618510000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.012750820000000,  0.336424470000000,  0.411896620000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.642828500000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.528555960000000,  0.182455950000000,  0.412591390000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.843372360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.012750820000000,  0.663575530000000,  0.911896620000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.156627640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.528555960000000,  0.817544050000000,  0.912591390000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.987249180000000,  0.336424470000000,  0.088103380000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.357171500000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.987249180000000,  0.663575530000000,  0.588103380000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.471444040000000,  0.817544050000000,  0.587408610000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.471444040000000,  0.182455950000000,  0.087408610000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Na # 13    coordinates: [  0.500000000000000,  0.493940100000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 13  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.506059900000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 14  - symbol: Au # 15    coordinates: [  0.000000000000000,  0.955764350000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 15  - symbol: Au # 16    coordinates: [  0.000000000000000,  0.044235650000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 16  - symbol: Au # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.262128620000000,  0.428449440000000,  0.013886240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.213924930000000,  0.946605950000000,  0.689217830000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.786075070000000,  0.053394050000000,  0.310782170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.288790900000000,  0.581014860000000,  0.833203490000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.503075420000000,  0.339630870000000,  0.592095140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.496924580000000,  0.660369130000000,  0.407904860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.262128620000000,  0.571550560000000,  0.513886240000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.288790900000000,  0.418985140000000,  0.333203490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.737871380000000,  0.428449440000000,  0.486113760000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.711209100000000,  0.418985140000000,  0.166796510000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.786075070000000,  0.946605950000000,  0.810782170000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.213924930000000,  0.053394050000000,  0.189217830000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.711209100000000,  0.581014860000000,  0.666796510000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.503075420000000,  0.660369130000000,  0.092095140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.496924580000000,  0.339630870000000,  0.907904860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.737871380000000,  0.571550560000000,  0.986113760000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    14.164204079999999,     0.000000000000000,     0.008457460000000 ] # a  - [     0.000000000000000,    19.740197880000000,     0.000000000000000 ] # b  - [    -6.503910790000000,     0.000000000000000,    10.063618510000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.006375410000000,  0.168212235000000,  0.411896620000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.506375410000000,  0.168212235000000,  0.411896620000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.006375410000000,  0.668212235000000,  0.411896620000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.506375410000000,  0.668212235000000,  0.411896620000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.321414250000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.321414250000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.821414250000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.821414250000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.264277980000000,  0.091227975000000,  0.412591390000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.764277980000000,  0.091227975000000,  0.412591390000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.264277980000000,  0.591227975000000,  0.412591390000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.764277980000000,  0.591227975000000,  0.412591390000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.421686180000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.421686180000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.250000000000000,  0.921686180000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.921686180000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.006375410000000,  0.331787765000000,  0.911896620000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.506375410000000,  0.331787765000000,  0.911896620000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.006375410000000,  0.831787765000000,  0.911896620000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.506375410000000,  0.831787765000000,  0.911896620000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.078313820000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.750000000000000,  0.078313820000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.250000000000000,  0.578313820000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.578313820000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.264277980000000,  0.408772025000000,  0.912591390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.764277980000000,  0.408772025000000,  0.912591390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.264277980000000,  0.908772025000000,  0.912591390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.764277980000000,  0.908772025000000,  0.912591390000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.493624590000000,  0.168212235000000,  0.088103380000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.993624590000000,  0.168212235000000,  0.088103380000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.493624590000000,  0.668212235000000,  0.088103380000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.993624590000000,  0.668212235000000,  0.088103380000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.178585750000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.500000000000000,  0.178585750000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.678585750000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.678585750000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.493624590000000,  0.331787765000000,  0.588103380000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.993624590000000,  0.331787765000000,  0.588103380000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.493624590000000,  0.831787765000000,  0.588103380000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.993624590000000,  0.831787765000000,  0.588103380000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.235722020000000,  0.408772025000000,  0.587408610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.735722020000000,  0.408772025000000,  0.587408610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.235722020000000,  0.908772025000000,  0.587408610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.735722020000000,  0.908772025000000,  0.587408610000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.235722020000000,  0.091227975000000,  0.087408610000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.735722020000000,  0.091227975000000,  0.087408610000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.235722020000000,  0.591227975000000,  0.087408610000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.735722020000000,  0.591227975000000,  0.087408610000000 ]    mass: 39.098300    reduced_to: 45  - symbol: Na # 49    coordinates: [  0.250000000000000,  0.246970050000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.750000000000000,  0.246970050000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.250000000000000,  0.746970050000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.750000000000000,  0.746970050000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.250000000000000,  0.253029950000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.750000000000000,  0.253029950000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.250000000000000,  0.753029950000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.753029950000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Au # 57    coordinates: [  0.000000000000000,  0.477882175000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 57  - symbol: Au # 58    coordinates: [  0.500000000000000,  0.477882175000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 57  - symbol: Au # 59    coordinates: [  0.000000000000000,  0.977882175000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 57  - symbol: Au # 60    coordinates: [  0.500000000000000,  0.977882175000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 57  - symbol: Au # 61    coordinates: [  0.000000000000000,  0.022117825000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 62    coordinates: [  0.500000000000000,  0.022117825000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 63    coordinates: [  0.000000000000000,  0.522117825000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 64    coordinates: [  0.500000000000000,  0.522117825000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: I  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 73  - 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