# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bcebd643-c599-4e2d-b1bd-fc6a3b16277e/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 KGe / P-43n (218) / materials id 2146](https://mdr.nims.go.jp/datasets/d27796c2-b7e2-426d-b485-2d9c02c24d33)

## 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-43n"  number: 218  Hall_symbol: "P -4n 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.674669620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.674669620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.674669620000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.336564530000000,  0.066438790000000,  0.140561940000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.336564530000000,  0.933561210000000,  0.859438060000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.066438790000000,  0.140561940000000,  0.336564530000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.933561210000000,  0.140561940000000,  0.663435470000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.140561940000000,  0.336564530000000,  0.066438790000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.859438060000000,  0.663435470000000,  0.066438790000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.163435470000000,  0.359438060000000,  0.566438790000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.163435470000000,  0.640561940000000,  0.433561210000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.836564530000000,  0.359438060000000,  0.433561210000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.640561940000000,  0.433561210000000,  0.163435470000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.433561210000000,  0.836564530000000,  0.359438060000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.433561210000000,  0.163435470000000,  0.640561940000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.359438060000000,  0.566438790000000,  0.163435470000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.566438790000000,  0.163435470000000,  0.359438060000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.359438060000000,  0.433561210000000,  0.836564530000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.833658440000000,  0.833658440000000,  0.833658440000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.566438790000000,  0.836564530000000,  0.640561940000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.859438060000000,  0.336564530000000,  0.933561210000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.140561940000000,  0.663435470000000,  0.933561210000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.066438790000000,  0.859438060000000,  0.663435470000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.933561210000000,  0.859438060000000,  0.336564530000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.663435470000000,  0.933561210000000,  0.140561940000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.663435470000000,  0.066438790000000,  0.859438060000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.836564530000000,  0.640561940000000,  0.566438790000000 ]    mass: 39.098300  - symbol: K  # 25    coordinates: [  0.333658440000000,  0.333658440000000,  0.333658440000000 ]    mass: 39.098300  - symbol: K  # 26    coordinates: [  0.166341560000000,  0.833658440000000,  0.166341560000000 ]    mass: 39.098300  - symbol: K  # 27    coordinates: [  0.833658440000000,  0.166341560000000,  0.166341560000000 ]    mass: 39.098300  - symbol: K  # 28    coordinates: [  0.166341560000000,  0.166341560000000,  0.833658440000000 ]    mass: 39.098300  - symbol: K  # 29    coordinates: [  0.333658440000000,  0.666341560000000,  0.666341560000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.666341560000000,  0.666341560000000,  0.333658440000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.666341560000000,  0.333658440000000,  0.666341560000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.640561940000000,  0.566438790000000,  0.836564530000000 ]    mass: 39.098300  - symbol: Ge # 33    coordinates: [  0.922235820000000,  0.565819430000000,  0.820849750000000 ]    mass: 72.640000  - symbol: Ge # 34    coordinates: [  0.065819430000000,  0.577764180000000,  0.679150250000000 ]    mass: 72.640000  - symbol: Ge # 35    coordinates: [  0.422235820000000,  0.320849750000000,  0.065819430000000 ]    mass: 72.640000  - symbol: Ge # 36    coordinates: [  0.577764180000000,  0.320849750000000,  0.934180570000000 ]    mass: 72.640000  - symbol: Ge # 37    coordinates: [  0.320849750000000,  0.065819430000000,  0.422235820000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.679150250000000,  0.934180570000000,  0.422235820000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.434180570000000,  0.179150250000000,  0.922235820000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.434180570000000,  0.820849750000000,  0.077764180000000 ]    mass: 72.640000  - symbol: Ge # 41    coordinates: [  0.565819430000000,  0.179150250000000,  0.077764180000000 ]    mass: 72.640000  - symbol: Ge # 42    coordinates: [  0.820849750000000,  0.077764180000000,  0.434180570000000 ]    mass: 72.640000  - symbol: Ge # 43    coordinates: [  0.077764180000000,  0.565819430000000,  0.179150250000000 ]    mass: 72.640000  - symbol: Ge # 44    coordinates: [  0.077764180000000,  0.434180570000000,  0.820849750000000 ]    mass: 72.640000  - symbol: Ge # 45    coordinates: [  0.179150250000000,  0.922235820000000,  0.434180570000000 ]    mass: 72.640000  - symbol: Ge # 46    coordinates: [  0.922235820000000,  0.434180570000000,  0.179150250000000 ]    mass: 72.640000  - symbol: Ge # 47    coordinates: [  0.179150250000000,  0.077764180000000,  0.565819430000000 ]    mass: 72.640000  - symbol: Ge # 48    coordinates: [  0.820849750000000,  0.922235820000000,  0.565819430000000 ]    mass: 72.640000  - symbol: Ge # 49    coordinates: [  0.065819430000000,  0.422235820000000,  0.320849750000000 ]    mass: 72.640000  - symbol: Ge # 50    coordinates: [  0.679150250000000,  0.065819430000000,  0.577764180000000 ]    mass: 72.640000  - symbol: Ge # 51    coordinates: [  0.320849750000000,  0.934180570000000,  0.577764180000000 ]    mass: 72.640000  - symbol: Ge # 52    coordinates: [  0.422235820000000,  0.679150250000000,  0.934180570000000 ]    mass: 72.640000  - symbol: Ge # 53    coordinates: [  0.577764180000000,  0.679150250000000,  0.065819430000000 ]    mass: 72.640000  - symbol: Ge # 54    coordinates: [  0.934180570000000,  0.577764180000000,  0.320849750000000 ]    mass: 72.640000  - symbol: Ge # 55    coordinates: [  0.934180570000000,  0.422235820000000,  0.679150250000000 ]    mass: 72.640000  - symbol: Ge # 56    coordinates: [  0.565819430000000,  0.820849750000000,  0.922235820000000 ]    mass: 72.640000  - symbol: Ge # 57    coordinates: [  0.071612450000000,  0.071612450000000,  0.071612450000000 ]    mass: 72.640000  - symbol: Ge # 58    coordinates: [  0.428387550000000,  0.571612450000000,  0.428387550000000 ]    mass: 72.640000  - symbol: Ge # 59    coordinates: [  0.571612450000000,  0.428387550000000,  0.428387550000000 ]    mass: 72.640000  - symbol: Ge # 60    coordinates: [  0.428387550000000,  0.428387550000000,  0.571612450000000 ]    mass: 72.640000  - symbol: Ge # 61    coordinates: [  0.071612450000000,  0.928387550000000,  0.928387550000000 ]    mass: 72.640000  - symbol: Ge # 62    coordinates: [  0.928387550000000,  0.928387550000000,  0.071612450000000 ]    mass: 72.640000  - symbol: Ge # 63    coordinates: [  0.928387550000000,  0.071612450000000,  0.928387550000000 ]    mass: 72.640000  - symbol: Ge # 64    coordinates: [  0.571612450000000,  0.571612450000000,  0.571612450000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.078897520012833,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.078897520012833,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.078897520012833 ] # c*unit_cell:  lattice:  - [    12.674669620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.674669620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.674669620000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.336564530000000,  0.066438790000000,  0.140561940000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.336564530000000,  0.933561210000000,  0.859438060000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.066438790000000,  0.140561940000000,  0.336564530000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.933561210000000,  0.140561940000000,  0.663435470000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.140561940000000,  0.336564530000000,  0.066438790000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.859438060000000,  0.663435470000000,  0.066438790000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.163435470000000,  0.359438060000000,  0.566438790000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.163435470000000,  0.640561940000000,  0.433561210000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.836564530000000,  0.359438060000000,  0.433561210000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.640561940000000,  0.433561210000000,  0.163435470000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.433561210000000,  0.836564530000000,  0.359438060000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.433561210000000,  0.163435470000000,  0.640561940000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.359438060000000,  0.566438790000000,  0.163435470000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.566438790000000,  0.163435470000000,  0.359438060000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.359438060000000,  0.433561210000000,  0.836564530000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.833658440000000,  0.833658440000000,  0.833658440000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.566438790000000,  0.836564530000000,  0.640561940000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.859438060000000,  0.336564530000000,  0.933561210000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.140561940000000,  0.663435470000000,  0.933561210000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.066438790000000,  0.859438060000000,  0.663435470000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.933561210000000,  0.859438060000000,  0.336564530000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.663435470000000,  0.933561210000000,  0.140561940000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.663435470000000,  0.066438790000000,  0.859438060000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.836564530000000,  0.640561940000000,  0.566438790000000 ]    mass: 39.098300    reduced_to: 24  - symbol: K  # 25    coordinates: [  0.333658440000000,  0.333658440000000,  0.333658440000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.166341560000000,  0.833658440000000,  0.166341560000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.833658440000000,  0.166341560000000,  0.166341560000000 ]    mass: 39.098300    reduced_to: 27  - symbol: K  # 28    coordinates: [  0.166341560000000,  0.166341560000000,  0.833658440000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.333658440000000,  0.666341560000000,  0.666341560000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.666341560000000,  0.666341560000000,  0.333658440000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.666341560000000,  0.333658440000000,  0.666341560000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.640561940000000,  0.566438790000000,  0.836564530000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Ge # 33    coordinates: [  0.922235820000000,  0.565819430000000,  0.820849750000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.065819430000000,  0.577764180000000,  0.679150250000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.422235820000000,  0.320849750000000,  0.065819430000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.577764180000000,  0.320849750000000,  0.934180570000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.320849750000000,  0.065819430000000,  0.422235820000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.679150250000000,  0.934180570000000,  0.422235820000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.434180570000000,  0.179150250000000,  0.922235820000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.434180570000000,  0.820849750000000,  0.077764180000000 ]    mass: 72.640000    reduced_to: 40  - symbol: Ge # 41    coordinates: [  0.565819430000000,  0.179150250000000,  0.077764180000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 42    coordinates: [  0.820849750000000,  0.077764180000000,  0.434180570000000 ]    mass: 72.640000    reduced_to: 42  - symbol: Ge # 43    coordinates: [  0.077764180000000,  0.565819430000000,  0.179150250000000 ]    mass: 72.640000    reduced_to: 43  - symbol: Ge # 44    coordinates: [  0.077764180000000,  0.434180570000000,  0.820849750000000 ]    mass: 72.640000    reduced_to: 44  - symbol: Ge # 45    coordinates: [  0.179150250000000,  0.922235820000000,  0.434180570000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 46    coordinates: [  0.922235820000000,  0.434180570000000,  0.179150250000000 ]    mass: 72.640000    reduced_to: 46  - symbol: Ge # 47    coordinates: [  0.179150250000000,  0.077764180000000,  0.565819430000000 ]    mass: 72.640000    reduced_to: 47  - symbol: Ge # 48    coordinates: [  0.820849750000000,  0.922235820000000,  0.565819430000000 ]    mass: 72.640000    reduced_to: 48  - symbol: Ge # 49    coordinates: [  0.065819430000000,  0.422235820000000,  0.320849750000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.679150250000000,  0.065819430000000,  0.577764180000000 ]    mass: 72.640000    reduced_to: 50  - symbol: Ge # 51    coordinates: [  0.320849750000000,  0.934180570000000,  0.577764180000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 52    coordinates: [  0.422235820000000,  0.679150250000000,  0.934180570000000 ]    mass: 72.640000    reduced_to: 52  - symbol: Ge # 53    coordinates: [  0.577764180000000,  0.679150250000000,  0.065819430000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 54    coordinates: [  0.934180570000000,  0.577764180000000,  0.320849750000000 ]    mass: 72.640000    reduced_to: 54  - symbol: Ge # 55    coordinates: [  0.934180570000000,  0.422235820000000,  0.679150250000000 ]    mass: 72.640000    reduced_to: 55  - symbol: Ge # 56    coordinates: [  0.565819430000000,  0.820849750000000,  0.922235820000000 ]    mass: 72.640000    reduced_to: 56  - symbol: Ge # 57    coordinates: [  0.071612450000000,  0.071612450000000,  0.071612450000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 58    coordinates: [  0.428387550000000,  0.571612450000000,  0.428387550000000 ]    mass: 72.640000    reduced_to: 58  - symbol: Ge # 59    coordinates: [  0.571612450000000,  0.428387550000000,  0.428387550000000 ]    mass: 72.640000    reduced_to: 59  - symbol: Ge # 60    coordinates: [  0.428387550000000,  0.428387550000000,  0.571612450000000 ]    mass: 72.640000    reduced_to: 60  - symbol: Ge # 61    coordinates: [  0.071612450000000,  0.928387550000000,  0.928387550000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.928387550000000,  0.928387550000000,  0.071612450000000 ]    mass: 72.640000    reduced_to: 62  - symbol: Ge # 63    coordinates: [  0.928387550000000,  0.071612450000000,  0.928387550000000 ]    mass: 72.640000    reduced_to: 63  - symbol: Ge # 64    coordinates: [  0.571612450000000,  0.571612450000000,  0.571612450000000 ]    mass: 72.640000    reduced_to: 64supercell:  lattice:  - [    12.674669620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.674669620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.674669620000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.336564530000000,  0.066438790000000,  0.140561940000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.336564530000000,  0.933561210000000,  0.859438060000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.066438790000000,  0.140561940000000,  0.336564530000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.933561210000000,  0.140561940000000,  0.663435470000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.140561940000000,  0.336564530000000,  0.066438790000000 ]    mass: 39.098300    reduced_to: 5  - 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