# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c5d66727-cd1b-45a1-88aa-ce36fafe0e7f/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 K3AuSe13 / P2/c (13) / materials id 28606](https://mdr.nims.go.jp/datasets/36b8dcf4-f062-4e80-85b4-ce7661caea9a)

## 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:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    14.661930699999999,     0.000000000000000,     0.023492790000000 ] # a  - [     0.000000000000000,     4.968282159999999,     0.000000000000000 ] # b  - [    -1.004935430000000,     0.000000000000000,    13.196837680000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.227153800000000,  0.800607200000000,  0.346694930000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.772846200000000,  0.800607200000000,  0.153305070000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.821889450000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.178110550000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.772846200000000,  0.199392800000000,  0.653305070000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.227153800000000,  0.199392800000000,  0.846694930000000 ]    mass: 39.098300  - symbol: Se # 7    coordinates: [  0.119761170000000,  0.688186840000000,  0.948930970000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.765932840000000,  0.369312100000000,  0.913916860000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.765932840000000,  0.630687900000000,  0.413916860000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.234067160000000,  0.630687900000000,  0.086083140000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.642934740000000,  0.079320470000000,  0.955696590000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.357065260000000,  0.079320470000000,  0.544303410000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.357065260000000,  0.920679530000000,  0.044303410000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.642934740000000,  0.920679530000000,  0.455696590000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.565930710000000,  0.316615550000000,  0.082314490000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.234067160000000,  0.369312100000000,  0.586083140000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.434069290000000,  0.683384450000000,  0.917685510000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.565930710000000,  0.683384450000000,  0.582314490000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.652373230000000,  0.303632040000000,  0.241270650000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.347626770000000,  0.303632040000000,  0.258729350000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.347626770000000,  0.696367960000000,  0.758729350000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.652373230000000,  0.696367960000000,  0.741270650000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.906935750000000,  0.896122330000000,  0.840067920000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.093064250000000,  0.896122330000000,  0.659932080000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.093064250000000,  0.103877670000000,  0.159932080000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.906935750000000,  0.103877670000000,  0.340067920000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.000000000000000,  0.394108620000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.000000000000000,  0.605891380000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.880238830000000,  0.311813160000000,  0.051069030000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.119761170000000,  0.311813160000000,  0.448930970000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.434069290000000,  0.316615550000000,  0.417685510000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.880238830000000,  0.688186840000000,  0.551069030000000 ]    mass: 78.960000  - symbol: Au # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.068195520819721,     0.000000000000000,     0.005193069483828 ] # a*  - [     0.000000000000000,     0.201276813151047,     0.000000000000000 ] # b*  - [    -0.000121400527036,     0.000000000000000,     0.075766484710537 ] # c*unit_cell:  lattice:  - [    14.661930699999999,     0.000000000000000,     0.023492790000000 ] # a  - [     0.000000000000000,     4.968282160000000,     0.000000000000000 ] # b  - [    -1.004935430000000,     0.000000000000000,    13.196837680000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.227153800000000,  0.800607200000000,  0.346694930000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.772846200000000,  0.800607200000000,  0.153305070000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.821889450000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.178110550000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.772846200000000,  0.199392800000000,  0.653305070000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.227153800000000,  0.199392800000000,  0.846694930000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.119761170000000,  0.688186840000000,  0.948930970000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.765932840000000,  0.369312100000000,  0.913916860000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.765932840000000,  0.630687900000000,  0.413916860000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.234067160000000,  0.630687900000000,  0.086083140000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.642934740000000,  0.079320470000000,  0.955696590000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.357065260000000,  0.079320470000000,  0.544303410000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.357065260000000,  0.920679530000000,  0.044303410000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.642934740000000,  0.920679530000000,  0.455696590000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.565930710000000,  0.316615550000000,  0.082314490000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.234067160000000,  0.369312100000000,  0.586083140000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.434069290000000,  0.683384450000000,  0.917685510000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.565930710000000,  0.683384450000000,  0.582314490000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.652373230000000,  0.303632040000000,  0.241270650000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.347626770000000,  0.303632040000000,  0.258729350000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.347626770000000,  0.696367960000000,  0.758729350000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.652373230000000,  0.696367960000000,  0.741270650000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.906935750000000,  0.896122330000000,  0.840067920000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.093064250000000,  0.896122330000000,  0.659932080000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.093064250000000,  0.103877670000000,  0.159932080000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.906935750000000,  0.103877670000000,  0.340067920000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.000000000000000,  0.394108620000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.000000000000000,  0.605891380000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.880238830000000,  0.311813160000000,  0.051069030000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.119761170000000,  0.311813160000000,  0.448930970000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.434069290000000,  0.316615550000000,  0.417685510000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.880238830000000,  0.688186840000000,  0.551069030000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Au # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 34supercell:  lattice:  - [    14.661930699999999,     0.000000000000000,     0.023492790000000 ] # a  - [     0.000000000000000,    14.904846480000000,     0.000000000000000 ] # b  - [    -1.004935430000000,     0.000000000000000,    13.196837680000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.227153800000000,  0.266869066666667,  0.346694930000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.227153800000000,  0.600202400000000,  0.346694930000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.227153800000000,  0.933535733333333,  0.346694930000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.772846200000000,  0.266869066666667,  0.153305070000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.772846200000000,  0.600202400000000,  0.153305070000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 6    coordinates: [  0.772846200000000,  0.933535733333333,  0.153305070000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.273963150000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.607296483333333,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.940629816666667,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.059370183333333,  0.750000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.500000000000000,  0.392703516666667,  0.750000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.726036850000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 13    coordinates: [  0.772846200000000,  0.066464266666667,  0.653305070000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.772846200000000,  0.399797600000000,  0.653305070000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.772846200000000,  0.733130933333333,  0.653305070000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.227153800000000,  0.066464266666667,  0.846694930000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.227153800000000,  0.399797600000000,  0.846694930000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 18    coordinates: [  0.227153800000000,  0.733130933333333,  0.846694930000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Se # 19    coordinates: [  0.119761170000000,  0.229395613333333,  0.948930970000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.119761170000000,  0.562728946666667,  0.948930970000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.119761170000000,  0.896062280000000,  0.948930970000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 22    coordinates: [  0.765932840000000,  0.123104033333333,  0.913916860000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.765932840000000,  0.456437366666667,  0.913916860000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 24    coordinates: [  0.765932840000000,  0.789770700000000,  0.913916860000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 25    coordinates: [  0.765932840000000,  0.210229300000000,  0.413916860000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.765932840000000,  0.543562633333333,  0.413916860000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.765932840000000,  0.876895966666667,  0.413916860000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.234067160000000,  0.210229300000000,  0.086083140000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.234067160000000,  0.543562633333333,  0.086083140000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 30    coordinates: [  0.234067160000000,  0.876895966666667,  0.086083140000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 31    coordinates: [  0.642934740000000,  0.026440156666667,  0.955696590000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.642934740000000,  0.359773490000000,  0.955696590000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.642934740000000,  0.693106823333333,  0.955696590000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 34    coordinates: [  0.357065260000000,  0.026440156666667,  0.544303410000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.357065260000000,  0.359773490000000,  0.544303410000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 36    coordinates: [  0.357065260000000,  0.693106823333333,  0.544303410000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 37    coordinates: [  0.357065260000000,  0.306893176666667,  0.044303410000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.357065260000000,  0.640226510000000,  0.044303410000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.357065260000000,  0.973559843333333,  0.044303410000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.642934740000000,  0.306893176666667,  0.455696590000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.642934740000000,  0.640226510000000,  0.455696590000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 42    coordinates: [  0.642934740000000,  0.973559843333333,  0.455696590000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 43    coordinates: [  0.565930710000000,  0.105538516666667,  0.082314490000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.565930710000000,  0.438871850000000,  0.082314490000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.565930710000000,  0.772205183333333,  0.082314490000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 46    coordinates: [  0.234067160000000,  0.123104033333333,  0.586083140000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.234067160000000,  0.456437366666667,  0.586083140000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 48    coordinates: [  0.234067160000000,  0.789770700000000,  0.586083140000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 49    coordinates: [  0.434069290000000,  0.227794816666667,  0.917685510000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.434069290000000,  0.561128150000000,  0.917685510000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.434069290000000,  0.894461483333333,  0.917685510000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.565930710000000,  0.227794816666667,  0.582314490000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.565930710000000,  0.561128150000000,  0.582314490000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 54    coordinates: [  0.565930710000000,  0.894461483333333,  0.582314490000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 55    coordinates: [  0.652373230000000,  0.101210680000000,  0.241270650000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.652373230000000,  0.434544013333333,  0.241270650000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.652373230000000,  0.767877346666667,  0.241270650000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.347626770000000,  0.101210680000000,  0.258729350000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.347626770000000,  0.434544013333333,  0.258729350000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 60    coordinates: [  0.347626770000000,  0.767877346666667,  0.258729350000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 61    coordinates: [  0.347626770000000,  0.232122653333333,  0.758729350000000 ]    mass: 78.960000    reduced_to: 61  - 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