# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6ddb18c-55a3-4d75-b66c-d61fa7c7cf5d/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 Li4H6Os / R-3c (167) / materials id 642996](https://mdr.nims.go.jp/datasets/fcadef80-f483-4f66-9c0a-b58171cda083)

## 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:  - [     4.053494633333337,     2.340286209999998,     3.332206039999997 ] # a  - [    -4.053494626666662,     2.340286209999998,     3.332206039999997 ] # b  - [    -0.000000006666662,    -4.680572420000003,     3.332206039999997 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.639934030000000,  0.860065970000001,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.860065970000000,  0.250000000000001,  0.639934030000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.639934030000001,  0.860065970000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.139934030000000,  0.750000000000000,  0.360065960000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.750000000000000,  0.360065960000000,  0.139934030000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.360065960000000,  0.139934030000000,  0.750000000000000 ]    mass: 6.941000  - symbol: H  # 9    coordinates: [  0.549072050000000,  0.210104630000000,  0.443387430000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.210104630000000,  0.443387430000000,  0.549072050000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.443387430000000,  0.549072050000000,  0.210104630000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.049072050000000,  0.943387420000001,  0.710104620000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.943387420000000,  0.710104620000001,  0.049072050000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.710104620000000,  0.049072050000001,  0.943387420000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.450927950000000,  0.789895380000001,  0.556612580000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.789895380000000,  0.556612580000001,  0.450927950000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.556612580000000,  0.450927950000001,  0.789895380000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.950927950000000,  0.056612580000000,  0.289895370000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.056612570000000,  0.289895380000000,  0.950927950000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.289895370000000,  0.950927960000000,  0.056612570000000 ]    mass: 1.007940  - symbol: Os # 21    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 190.230000  - symbol: Os # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [     0.123350354605009,     0.071216360436316,     0.100033830240982 ] # a*  - [    -0.123350354605009,     0.071216360787698,     0.100033830240982 ] # b*  - [    -0.000000000000000,    -0.142432721224014,     0.100033830240982 ] # c*unit_cell:  lattice:  - [     8.106989260000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.053494620000000,     7.020858630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.996618120000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.389934030000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.610065970000000,  0.610065970000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.389934030000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.056600700000000,  0.723267370000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.666666670000000,  0.943399300000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.276732630000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.056600700000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.276732630000000,  0.943399300000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.666666670000000,  0.723267370000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.723267370000000,  0.056600700000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.333333330000000,  0.276732630000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.943399300000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.723267370000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.943399300000000,  0.276732630000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.333333330000000,  0.056600700000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.389934030000000,  0.389934030000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.000000000000000,  0.610065970000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.610065970000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.481550680000000,  0.624133940000000,  0.067521370000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.142583260000000,  0.518449320000000,  0.067521370000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.375866060000000,  0.857416740000000,  0.067521370000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.814884020000000,  0.524083410000000,  0.234188030000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.709199390000000,  0.185115980000000,  0.234188030000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.475916590000000,  0.290800610000000,  0.234188030000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.185115980000000,  0.709199390000000,  0.265811970000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.524083410000000,  0.814884020000000,  0.265811970000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.290800610000000,  0.475916590000000,  0.265811970000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.851782650000000,  0.809249930000000,  0.099145300000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.957467270000000,  0.148217350000000,  0.099145300000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.190750070000000,  0.042532730000000,  0.099145300000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.148217350000000,  0.957467270000000,  0.400854700000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 38    coordinates: [  0.809249930000000,  0.851782650000000,  0.400854700000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 39    coordinates: [  0.042532730000000,  0.190750070000000,  0.400854700000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 40    coordinates: [  0.481550680000000,  0.857416740000000,  0.567521370000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 41    coordinates: [  0.375866060000000,  0.518449320000000,  0.567521370000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 42    coordinates: [  0.142583260000000,  0.624133940000000,  0.567521370000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 43    coordinates: [  0.851782650000000,  0.042532730000000,  0.599145300000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 44    coordinates: [  0.190750070000000,  0.148217350000000,  0.599145300000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 45    coordinates: [  0.957467270000000,  0.809249930000000,  0.599145300000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 46    coordinates: [  0.518449320000000,  0.142583260000000,  0.432478630000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 47    coordinates: [  0.624133940000000,  0.481550680000000,  0.432478630000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 48    coordinates: [  0.857416740000000,  0.375866060000000,  0.432478630000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 49    coordinates: [  0.814884020000000,  0.290800610000000,  0.734188030000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 50    coordinates: [  0.475916590000000,  0.185115980000000,  0.734188030000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 51    coordinates: [  0.709199390000000,  0.524083410000000,  0.734188030000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 52    coordinates: [  0.148217350000000,  0.190750070000000,  0.900854700000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 53    coordinates: [  0.042532730000000,  0.851782650000000,  0.900854700000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 54    coordinates: [  0.809249930000000,  0.957467270000000,  0.900854700000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 55    coordinates: [  0.518449320000000,  0.375866060000000,  0.932478630000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 56    coordinates: [  0.857416740000000,  0.481550680000000,  0.932478630000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 57    coordinates: [  0.624133940000000,  0.142583260000000,  0.932478630000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 58    coordinates: [  0.185115980000000,  0.475916590000000,  0.765811970000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 59    coordinates: [  0.290800610000000,  0.814884020000000,  0.765811970000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 60    coordinates: [  0.524083410000000,  0.709199390000000,  0.765811970000000 ]    mass: 1.007940    reduced_to: 36  - symbol: Os # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 190.230000    reduced_to: 61  - symbol: Os # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 62  - symbol: Os # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 61  - symbol: Os # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 190.230000    reduced_to: 62  - symbol: Os # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 190.230000    reduced_to: 61  - symbol: Os # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 190.230000    reduced_to: 62supercell:  lattice:  - [     8.106989260000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.053494620000000,     7.020858630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.996618120000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.389934030000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.610065970000000,  0.610065970000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.389934030000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.056600700000000,  0.723267370000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.666666670000000,  0.943399300000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.276732630000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.056600700000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.276732630000000,  0.943399300000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.666666670000000,  0.723267370000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.723267370000000,  0.056600700000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.333333330000000,  0.276732630000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.943399300000000,  0.666666670000000,  0.416666670000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.723267370000000,  0.666666670000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.943399300000000,  0.276732630000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.333333330000000,  0.056600700000000,  0.916666670000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.389934030000000,  0.389934030000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.000000000000000,  0.610065970000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.610065970000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: H  # 25    coordinates: [  0.481550680000000,  0.624133940000000,  0.067521370000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.142583260000000,  0.518449320000000,  0.067521370000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.375866060000000,  0.857416740000000,  0.067521370000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.814884020000000,  0.524083410000000,  0.234188030000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.709199390000000,  0.185115980000000,  0.234188030000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.475916590000000,  0.290800610000000,  0.234188030000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.185115980000000,  0.709199390000000,  0.265811970000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.524083410000000,  0.814884020000000,  0.265811970000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.290800610000000,  0.475916590000000,  0.265811970000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.851782650000000,  0.809249930000000,  0.099145300000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.957467270000000,  0.148217350000000,  0.099145300000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.190750070000000,  0.042532730000000,  0.099145300000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.148217350000000,  0.957467270000000,  0.400854700000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 38    coordinates: [  0.809249930000000,  0.851782650000000,  0.400854700000000 ]    mass: 1.007940    reduced_to: 26  - 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