# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ae27261-b7c7-4478-8684-de6d8b48cb5b/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 K4Be3O5 / C2/c (15) / materials id 28158](https://mdr.nims.go.jp/datasets/2e2f88e4-5c8b-4e79-aa39-965e26188f59)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.175731995000000,    -3.623224695000000,    -0.001910340000000 ] # a  - [     5.175731995000000,     3.623224695000000,    -0.001910340000000 ] # b  - [    -5.087386490000000,     0.000000000000000,     9.554321900000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.309545790000000,  0.690454210000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.690454210000000,  0.309545790000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.269446640000000,  0.730553360000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.730553360000000,  0.269446640000000,  0.750000000000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.980873510000000,  0.019126490000000,  0.250000000000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.019126490000000,  0.980873510000000,  0.750000000000000 ]    mass: 9.012182  - symbol: O  # 7    coordinates: [  0.479464740000000,  0.520535260000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.520535260000000,  0.479464740000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.772458140000000,  0.123355520000000,  0.122233750000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.876644480000000,  0.227541860000000,  0.377766250000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.227541860000000,  0.876644480000000,  0.877766250000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.123355520000000,  0.772458140000000,  0.622233750000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.012219550000000,  0.733469070000000,  0.232893590000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.266530930000000,  0.987780450000000,  0.267106410000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.987780450000000,  0.266530930000000,  0.767106410000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.733469070000000,  0.012219550000000,  0.732893590000000 ]    mass: 15.999400  - symbol: K  # 17    coordinates: [  0.776529370000000,  0.557499650000000,  0.594642410000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.442500350000000,  0.223470630000000,  0.905357590000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.223470630000000,  0.442500350000000,  0.405357590000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.557499650000000,  0.776529370000000,  0.094642410000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.910431270000000,  0.746400570000000,  0.923920510000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.253599430000000,  0.089568730000000,  0.576079490000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.089568730000000,  0.253599430000000,  0.076079490000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.746400570000000,  0.910431270000000,  0.423920510000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.096623682583966,    -0.137998617830684,     0.051449178972264 ] # a*  - [     0.096623682583966,     0.137998617830684,     0.051449178972264 ] # b*  - [     0.000038638866833,     0.000000000000000,     0.104685249389506 ] # c*unit_cell:  lattice:  - [    10.351463989999999,     0.000000000000000,    -0.003820680000000 ] # a  - [     0.000000000000000,     7.246449390000000,     0.000000000000000 ] # b  - [    -5.087386490000000,     0.000000000000000,     9.554321900000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.190454210000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.309545790000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.730553360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.769446640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.019126490000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.500000000000000,  0.480873510000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.000000000000000,  0.690454210000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.809545790000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.500000000000000,  0.230553360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 10    coordinates: [  0.000000000000000,  0.269446640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 11    coordinates: [  0.500000000000000,  0.519126490000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 12    coordinates: [  0.000000000000000,  0.980873510000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.520535260000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.979464740000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.947906830000000,  0.175448690000000,  0.122233750000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.052093170000000,  0.175448690000000,  0.377766250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.552093170000000,  0.324551310000000,  0.877766250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.447906830000000,  0.324551310000000,  0.622233750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.372844310000000,  0.360624760000000,  0.232893590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.627155690000000,  0.360624760000000,  0.267106410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.127155690000000,  0.139375240000000,  0.767106410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.872844310000000,  0.139375240000000,  0.732893590000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.020535260000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.479464740000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 25    coordinates: [  0.447906830000000,  0.675448690000000,  0.122233750000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 26    coordinates: [  0.552093170000000,  0.675448690000000,  0.377766250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 27    coordinates: [  0.052093170000000,  0.824551310000000,  0.877766250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.947906830000000,  0.824551310000000,  0.622233750000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 29    coordinates: [  0.872844310000000,  0.860624760000000,  0.232893590000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.127155690000000,  0.860624760000000,  0.267106410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 31    coordinates: [  0.627155690000000,  0.639375240000000,  0.767106410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.372844310000000,  0.639375240000000,  0.732893590000000 ]    mass: 15.999400    reduced_to: 22  - symbol: K  # 33    coordinates: [  0.167014510000000,  0.390485140000000,  0.594642410000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.332985490000000,  0.890485140000000,  0.905357590000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.332985490000000,  0.109514860000000,  0.405357590000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.167014510000000,  0.609514860000000,  0.094642410000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.828415920000000,  0.917984650000000,  0.923920510000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.171584080000000,  0.917984650000000,  0.576079490000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.671584080000000,  0.582015350000000,  0.076079490000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.328415920000000,  0.582015350000000,  0.423920510000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.667014510000000,  0.890485140000000,  0.594642410000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 42    coordinates: [  0.832985490000000,  0.390485140000000,  0.905357590000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 43    coordinates: [  0.832985490000000,  0.609514860000000,  0.405357590000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 44    coordinates: [  0.667014510000000,  0.109514860000000,  0.094642410000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 45    coordinates: [  0.328415920000000,  0.417984650000000,  0.923920510000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.671584080000000,  0.417984650000000,  0.576079490000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 47    coordinates: [  0.171584080000000,  0.082015350000000,  0.076079490000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 48    coordinates: [  0.828415920000000,  0.082015350000000,  0.423920510000000 ]    mass: 39.098300    reduced_to: 40supercell:  lattice:  - [    10.351463989999999,     0.000000000000000,    -0.003820680000000 ] # a  - [     0.000000000000000,    14.492898780000001,     0.000000000000000 ] # b  - [    -5.087386490000000,     0.000000000000000,     9.554321900000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.500000000000000,  0.095227105000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.595227105000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.154772895000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.654772895000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.365276680000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.000000000000000,  0.865276680000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 7    coordinates: [  0.500000000000000,  0.384723320000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.884723320000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.009563245000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.000000000000000,  0.509563245000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 11    coordinates: [  0.500000000000000,  0.240436755000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.740436755000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 13    coordinates: [  0.000000000000000,  0.345227105000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 14    coordinates: [  0.000000000000000,  0.845227105000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 15    coordinates: [  0.500000000000000,  0.404772895000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 16    coordinates: [  0.500000000000000,  0.904772895000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 17    coordinates: [  0.500000000000000,  0.115276680000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 18    coordinates: [  0.500000000000000,  0.615276680000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 19    coordinates: [  0.000000000000000,  0.134723320000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 20    coordinates: [  0.000000000000000,  0.634723320000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 21    coordinates: [  0.500000000000000,  0.259563245000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 22    coordinates: [  0.500000000000000,  0.759563245000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 23    coordinates: [  0.000000000000000,  0.490436755000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 24    coordinates: [  0.000000000000000,  0.990436755000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.260267630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.760267630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.489732370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.989732370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.947906830000000,  0.087724345000000,  0.122233750000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.947906830000000,  0.587724345000000,  0.122233750000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.052093170000000,  0.087724345000000,  0.377766250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.052093170000000,  0.587724345000000,  0.377766250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.552093170000000,  0.162275655000000,  0.877766250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.552093170000000,  0.662275655000000,  0.877766250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.447906830000000,  0.162275655000000,  0.622233750000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.447906830000000,  0.662275655000000,  0.622233750000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.372844310000000,  0.180312380000000,  0.232893590000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.372844310000000,  0.680312380000000,  0.232893590000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.627155690000000,  0.180312380000000,  0.267106410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.627155690000000,  0.680312380000000,  0.267106410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.127155690000000,  0.069687620000000,  0.767106410000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.127155690000000,  0.569687620000000,  0.767106410000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.872844310000000,  0.069687620000000,  0.732893590000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.872844310000000,  0.569687620000000,  0.732893590000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.010267630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.510267630000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.239732370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.739732370000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 49    coordinates: [  0.447906830000000,  0.337724345000000,  0.122233750000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 50    coordinates: [  0.447906830000000,  0.837724345000000,  0.122233750000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 51    coordinates: [  0.552093170000000,  0.337724345000000,  0.377766250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 52    coordinates: [  0.552093170000000,  0.837724345000000,  0.377766250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 53    coordinates: [  0.052093170000000,  0.412275655000000,  0.877766250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.052093170000000,  0.912275655000000,  0.877766250000000 ]    mass: 15.999400    reduced_to: 33  - 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