# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/554010f7-f110-4fa0-bac2-e40f31eae93e/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 K3AuSe2 / R-3c (167) / materials id 15571](https://mdr.nims.go.jp/datasets/1657addc-d864-4d9e-9f20-c6e1509668bf)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.452576766666671,     2.570696396666664,     6.035918796666659 ] # a  - [    -4.452576773333329,     2.570696396666664,     6.035918796666659 ] # b  - [     0.000000006666671,    -5.141392793333336,     6.035918796666659 ] # c  points:  - symbol: K  # 1    coordinates: [  0.959779950000000,  0.540220050000001,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.959779950000001,  0.540220050000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.540220050000000,  0.250000000000001,  0.959779950000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.040220040000000,  0.459779950000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.040220040000000,  0.459779950000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.459779950000000,  0.750000000000000,  0.040220040000000 ]    mass: 39.098300  - symbol: Se # 7    coordinates: [  0.633489290000000,  0.633489300000001,  0.633489290000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.866510700000000,  0.866510710000002,  0.866510700000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.133489290000000,  0.133489300000002,  0.133489290000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.366510700000000,  0.366510710000000,  0.366510700000000 ]    mass: 78.960000  - symbol: Au # 11    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 196.966569  - symbol: Au # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.112294526479327,     0.064833275238995,     0.055224953244470 ] # a*  - [    -0.112294526479327,     0.064833274947778,     0.055224953244470 ] # b*  - [    -0.000000000000000,    -0.129666550186772,     0.055224953244470 ] # c*unit_cell:  lattice:  - [     8.905153540000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.452576780000000,     7.712089190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.107756389999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.709779950000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.709779950000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.290220050000000,  0.290220050000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.956886710000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.666666670000000,  0.623553380000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.376446620000000,  0.043113290000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.376446620000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.043113290000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.956886710000000,  0.623553380000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 10    coordinates: [  0.623553380000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 11    coordinates: [  0.333333330000000,  0.956886710000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 12    coordinates: [  0.043113290000000,  0.376446620000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 13    coordinates: [  0.043113290000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.333333330000000,  0.376446620000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.623553380000000,  0.956886710000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.290220050000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.290220050000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 18    coordinates: [  0.709779950000000,  0.709779950000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Se # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.300155960000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.533177370000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.800155960000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.033177370000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.633489290000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.866510710000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.133489290000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.366510710000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.966822630000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.199844040000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.466822630000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.699844040000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Au # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 32supercell:  lattice:  - [    17.810307080000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.905153560000000,    15.424178380000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.107756389999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.354889975000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.854889975000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.354889975000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.854889975000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.354889975000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.354889975000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.854889975000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.854889975000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.145110025000000,  0.145110025000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.645110025000000,  0.145110025000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.145110025000000,  0.645110025000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.645110025000000,  0.645110025000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.478443355000000,  0.166666665000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.978443355000000,  0.166666665000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.478443355000000,  0.666666665000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.978443355000000,  0.666666665000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.333333335000000,  0.311776690000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.833333335000000,  0.311776690000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.333333335000000,  0.811776690000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.833333335000000,  0.811776690000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.188223310000000,  0.021556645000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.688223310000000,  0.021556645000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.188223310000000,  0.521556645000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.688223310000000,  0.521556645000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.188223310000000,  0.166666665000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.688223310000000,  0.166666665000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.188223310000000,  0.666666665000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.688223310000000,  0.666666665000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 29    coordinates: [  0.333333335000000,  0.021556645000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.833333335000000,  0.021556645000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 31    coordinates: [  0.333333335000000,  0.521556645000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 32    coordinates: [  0.833333335000000,  0.521556645000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 33    coordinates: [  0.478443355000000,  0.311776690000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 34    coordinates: [  0.978443355000000,  0.311776690000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 35    coordinates: [  0.478443355000000,  0.811776690000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 36    coordinates: [  0.978443355000000,  0.811776690000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 37    coordinates: [  0.311776690000000,  0.333333335000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 38    coordinates: [  0.811776690000000,  0.333333335000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 39    coordinates: [  0.311776690000000,  0.833333335000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 40    coordinates: [  0.811776690000000,  0.833333335000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 41    coordinates: [  0.166666665000000,  0.478443355000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 42    coordinates: [  0.666666665000000,  0.478443355000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 43    coordinates: [  0.166666665000000,  0.978443355000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 44    coordinates: [  0.666666665000000,  0.978443355000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 45    coordinates: [  0.021556645000000,  0.188223310000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 46    coordinates: [  0.521556645000000,  0.188223310000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 47    coordinates: [  0.021556645000000,  0.688223310000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 48    coordinates: [  0.521556645000000,  0.688223310000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 49    coordinates: [  0.021556645000000,  0.333333335000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 50    coordinates: [  0.521556645000000,  0.333333335000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 51    coordinates: [  0.021556645000000,  0.833333335000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 52    coordinates: [  0.521556645000000,  0.833333335000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 53    coordinates: [  0.166666665000000,  0.188223310000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 54    coordinates: [  0.666666665000000,  0.188223310000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 55    coordinates: [  0.166666665000000,  0.688223310000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 56    coordinates: [  0.666666665000000,  0.688223310000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 57    coordinates: [  0.311776690000000,  0.478443355000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 58    coordinates: [  0.811776690000000,  0.478443355000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 59    coordinates: [  0.311776690000000,  0.978443355000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 60    coordinates: [  0.811776690000000,  0.978443355000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 61    coordinates: [  0.145110025000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 62    coordinates: [  0.645110025000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 63    coordinates: [  0.145110025000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 64    coordinates: [  0.645110025000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 65    coordinates: [  0.000000000000000,  0.145110025000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 66    coordinates: [  0.500000000000000,  0.145110025000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.645110025000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 68    coordinates: [  0.500000000000000,  0.645110025000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 69    coordinates: [  0.354889975000000,  0.354889975000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 70    coordinates: [  0.854889975000000,  0.354889975000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 71    coordinates: [  0.354889975000000,  0.854889975000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 72    coordinates: [  0.854889975000000,  0.854889975000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: Se # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.300155960000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.300155960000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.300155960000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.300155960000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 77    coordinates: [  0.166666665000000,  0.333333335000000,  0.533177370000000 ]    mass: 78.960000    reduced_to: 77  - 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