# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6eb561a4-9e3b-41f5-be7c-6a801423d80f/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 Li4H6Ru / R-3c (167) / materials id 642847](https://mdr.nims.go.jp/datasets/ef3095e6-c27f-4945-9247-b08c66aa0c30)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.015097533333337,     2.318117643333331,     3.279515496666663 ] # a  - [    -4.015097536666662,     2.318117643333331,     3.279515496666663 ] # b  - [     0.000000003333338,    -4.636235286666668,     3.279515496666663 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.870248290000000,  0.250000000000002,  0.629751700000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.629751700000002,  0.870248290000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.629751700000000,  0.870248290000002,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.370248300000001,  0.129751710000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.370248300000000,  0.129751710000001,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.129751710000000,  0.750000000000001,  0.370248300000000 ]    mass: 6.941000  - symbol: H  # 9    coordinates: [  0.209851890000000,  0.439350400000001,  0.550000520000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.439350400000000,  0.550000520000001,  0.209851890000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.550000520000000,  0.209851890000001,  0.439350400000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.939350400000000,  0.709851890000002,  0.050000530000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.709851890000000,  0.050000530000002,  0.939350400000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.050000530000000,  0.939350400000002,  0.709851890000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.790148110000000,  0.560649600000002,  0.449999480000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.560649600000000,  0.449999480000002,  0.790148110000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.449999480000000,  0.790148110000002,  0.560649600000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.060649600000000,  0.290148110000001,  0.949999470000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.290148110000000,  0.949999470000001,  0.060649600000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.949999470000000,  0.060649600000001,  0.290148110000000 ]    mass: 1.007940  - symbol: Ru # 21    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 101.070000  - symbol: Ru # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000  reciprocal_lattice: # without 2pi  - [     0.124529976081889,     0.071897415281547,     0.101641030107080 ] # a*  - [    -0.124529976081889,     0.071897415102479,     0.101641030107081 ] # b*  - [    -0.000000000000000,    -0.143794830384025,     0.101641030107080 ] # c*unit_cell:  lattice:  - [     8.030195070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.015097540000000,     6.954352930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.838546490000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.286914960000000,  0.953581630000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.666666670000000,  0.713085040000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.046418370000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.333333330000000,  0.286914960000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.953581630000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.713085040000000,  0.046418370000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.953581630000000,  0.286914960000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.333333330000000,  0.046418370000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.713085040000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.620248300000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.620248300000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.379751700000000,  0.379751700000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.620248300000000,  0.620248300000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.379751700000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.379751700000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.666666670000000,  0.953581630000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.286914960000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.046418370000000,  0.713085040000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.810117620000000,  0.849733750000000,  0.399734270000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.039616130000000,  0.189882380000000,  0.399734270000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.150266250000000,  0.960383870000000,  0.399734270000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.372949460000000,  0.516400410000000,  0.566400940000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.143450950000000,  0.627050540000000,  0.566400940000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.483599590000000,  0.856549050000000,  0.566400940000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.189882380000000,  0.150266250000000,  0.600265730000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.960383870000000,  0.810117620000000,  0.600265730000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.849733750000000,  0.039616130000000,  0.600265730000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.627050540000000,  0.483599590000000,  0.433599060000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.856549050000000,  0.372949460000000,  0.433599060000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.516400410000000,  0.143450950000000,  0.433599060000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.476784290000000,  0.183067080000000,  0.733067600000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 38    coordinates: [  0.706282790000000,  0.523215710000000,  0.733067600000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 39    coordinates: [  0.816932920000000,  0.293717210000000,  0.733067600000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 40    coordinates: [  0.039616130000000,  0.849733750000000,  0.899734270000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 41    coordinates: [  0.810117620000000,  0.960383870000000,  0.899734270000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 42    coordinates: [  0.150266250000000,  0.189882380000000,  0.899734270000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 43    coordinates: [  0.856549050000000,  0.483599590000000,  0.933599060000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 44    coordinates: [  0.627050540000000,  0.143450950000000,  0.933599060000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 45    coordinates: [  0.516400410000000,  0.372949460000000,  0.933599060000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 46    coordinates: [  0.293717210000000,  0.816932920000000,  0.766932400000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 47    coordinates: [  0.523215710000000,  0.706282790000000,  0.766932400000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 48    coordinates: [  0.183067080000000,  0.476784290000000,  0.766932400000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 49    coordinates: [  0.143450950000000,  0.516400410000000,  0.066400940000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 50    coordinates: [  0.372949460000000,  0.856549050000000,  0.066400940000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 51    coordinates: [  0.483599590000000,  0.627050540000000,  0.066400940000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 52    coordinates: [  0.706282790000000,  0.183067080000000,  0.233067600000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 53    coordinates: [  0.476784290000000,  0.293717210000000,  0.233067600000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 54    coordinates: [  0.816932920000000,  0.523215710000000,  0.233067600000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 55    coordinates: [  0.523215710000000,  0.816932920000000,  0.266932400000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 56    coordinates: [  0.293717210000000,  0.476784290000000,  0.266932400000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 57    coordinates: [  0.183067080000000,  0.706282790000000,  0.266932400000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 58    coordinates: [  0.960383870000000,  0.150266250000000,  0.100265730000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 59    coordinates: [  0.189882380000000,  0.039616130000000,  0.100265730000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 60    coordinates: [  0.849733750000000,  0.810117620000000,  0.100265730000000 ]    mass: 1.007940    reduced_to: 36  - symbol: Ru # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 101.070000    reduced_to: 62  - symbol: Ru # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 101.070000    reduced_to: 62  - symbol: Ru # 65    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 101.070000    reduced_to: 61  - symbol: Ru # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 101.070000    reduced_to: 62supercell:  lattice:  - [     8.030195070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.015097540000000,     6.954352930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.838546490000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.286914960000000,  0.953581630000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.666666670000000,  0.713085040000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.046418370000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.333333330000000,  0.286914960000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.953581630000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.713085040000000,  0.046418370000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.953581630000000,  0.286914960000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.333333330000000,  0.046418370000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.713085040000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.620248300000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.620248300000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.379751700000000,  0.379751700000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.620248300000000,  0.620248300000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.379751700000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.379751700000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.666666670000000,  0.953581630000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.286914960000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.046418370000000,  0.713085040000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.810117620000000,  0.849733750000000,  0.399734270000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.039616130000000,  0.189882380000000,  0.399734270000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.150266250000000,  0.960383870000000,  0.399734270000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.372949460000000,  0.516400410000000,  0.566400940000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.143450950000000,  0.627050540000000,  0.566400940000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.483599590000000,  0.856549050000000,  0.566400940000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.189882380000000,  0.150266250000000,  0.600265730000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.960383870000000,  0.810117620000000,  0.600265730000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.849733750000000,  0.039616130000000,  0.600265730000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.627050540000000,  0.483599590000000,  0.433599060000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.856549050000000,  0.372949460000000,  0.433599060000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.516400410000000,  0.143450950000000,  0.433599060000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.476784290000000,  0.183067080000000,  0.733067600000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 38    coordinates: [  0.706282790000000,  0.523215710000000,  0.733067600000000 ]    mass: 1.007940    reduced_to: 26  - 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