# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8ccd86a-cf61-4afc-a220-8a203c6c5106/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 CaH4SeO6 / C2/c (15) / materials id 24534](https://mdr.nims.go.jp/datasets/51bc971c-bfa9-45fd-b6c2-df46012fbf21)

## 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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.276885680000000,    -7.647279805000000,    -0.012568095000000 ] # a  - [     3.276885680000000,     7.647279805000000,    -0.012568095000000 ] # b  - [    -2.572649390000000,     0.000000000000000,     5.172220060000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.245001540000000,  0.237821280000000,  0.572858490000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.762178720000000,  0.754998460000000,  0.927141510000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.754998460000000,  0.762178720000000,  0.427141510000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.237821280000000,  0.245001540000000,  0.072858490000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.335480030000000,  0.164443930000000,  0.747507510000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.835556070000000,  0.664519970000000,  0.752492490000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.664519970000000,  0.835556070000000,  0.252492490000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.164443930000000,  0.335480030000000,  0.247507510000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.615451250000000,  0.833433610000000,  0.945364110000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.834050670000000,  0.373445510000000,  0.090129280000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.165949330000000,  0.626554490000000,  0.909870720000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.373445510000000,  0.834050670000000,  0.590129280000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.147377080000000,  0.282612960000000,  0.067785900000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.717387040000000,  0.852622920000000,  0.432214100000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.852622920000000,  0.717387040000000,  0.932214100000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.282612960000000,  0.147377080000000,  0.567785900000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.384548750000000,  0.166566390000000,  0.054635890000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.833433610000000,  0.615451250000000,  0.445364110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.626554490000000,  0.165949330000000,  0.409870720000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.166566390000000,  0.384548750000000,  0.554635890000000 ]    mass: 15.999400  - symbol: Ca # 21    coordinates: [  0.832837980000000,  0.167162020000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.167162020000000,  0.832837980000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Se # 23    coordinates: [  0.669107530000000,  0.330892470000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.330892470000000,  0.669107530000000,  0.750000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.152875542753406,    -0.065382725982262,     0.076039914630096 ] # a*  - [     0.152875542753406,     0.065382725982262,     0.076039914630096 ] # b*  - [     0.000742951507172,     0.000000000000000,     0.193710117148752 ] # c*unit_cell:  lattice:  - [     6.553771360000000,     0.000000000000000,    -0.025136190000000 ] # a  - [     0.000000000000000,    15.294559610000000,     0.000000000000000 ] # b  - [    -2.572649390000000,     0.000000000000000,     5.172220060000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.741411410000000,  0.496409870000000,  0.572858490000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.258588590000000,  0.496409870000000,  0.927141510000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.758588590000000,  0.003590130000000,  0.427141510000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.241411410000000,  0.003590130000000,  0.072858490000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.749961980000000,  0.414481950000000,  0.747507510000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.250038020000000,  0.414481950000000,  0.752492490000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.750038020000000,  0.085518050000000,  0.252492490000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.249961980000000,  0.085518050000000,  0.247507510000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.241411410000000,  0.996409870000000,  0.572858490000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.758588590000000,  0.996409870000000,  0.927141510000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.258588590000000,  0.503590130000000,  0.427141510000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.741411410000000,  0.503590130000000,  0.072858490000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.249961980000000,  0.914481950000000,  0.747507510000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.750038020000000,  0.914481950000000,  0.752492490000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.250038020000000,  0.585518050000000,  0.252492490000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.749961980000000,  0.585518050000000,  0.247507510000000 ]    mass: 1.007940    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.724442430000000,  0.108991180000000,  0.945364110000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.103748090000000,  0.269697420000000,  0.090129280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.396251910000000,  0.230302580000000,  0.909870720000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.603748090000000,  0.230302580000000,  0.590129280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.214995020000000,  0.067617940000000,  0.067785900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.785004980000000,  0.067617940000000,  0.432214100000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.285004980000000,  0.432382060000000,  0.932214100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.714995020000000,  0.432382060000000,  0.567785900000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.775557570000000,  0.391008820000000,  0.054635890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.224442430000000,  0.391008820000000,  0.445364110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.896251910000000,  0.269697420000000,  0.409870720000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.275557570000000,  0.108991180000000,  0.554635890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.224442430000000,  0.608991180000000,  0.945364110000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.603748090000000,  0.769697420000000,  0.090129280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.896251910000000,  0.730302580000000,  0.909870720000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.103748090000000,  0.730302580000000,  0.590129280000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.714995020000000,  0.567617940000000,  0.067785900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.285004980000000,  0.567617940000000,  0.432214100000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.785004980000000,  0.932382060000000,  0.932214100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.214995020000000,  0.932382060000000,  0.567785900000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.275557570000000,  0.891008820000000,  0.054635890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.724442430000000,  0.891008820000000,  0.445364110000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.396251910000000,  0.769697420000000,  0.409870720000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.775557570000000,  0.608991180000000,  0.554635890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Ca # 41    coordinates: [  0.000000000000000,  0.167162020000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 42    coordinates: [  0.500000000000000,  0.332837980000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Ca # 43    coordinates: [  0.500000000000000,  0.667162020000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 41  - symbol: Ca # 44    coordinates: [  0.000000000000000,  0.832837980000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 42  - symbol: Se # 45    coordinates: [  0.000000000000000,  0.330892470000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.500000000000000,  0.169107530000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.500000000000000,  0.830892470000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 48    coordinates: [  0.000000000000000,  0.669107530000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 46supercell:  lattice:  - [     6.553771360000000,     0.000000000000000,    -0.025136190000000 ] # a  - [     0.000000000000000,    15.294559610000000,     0.000000000000000 ] # b  - [    -5.145298780000000,     0.000000000000000,    10.344440120000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.741411410000000,  0.496409870000000,  0.286429245000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.741411410000000,  0.496409870000000,  0.786429245000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.258588590000000,  0.496409870000000,  0.463570755000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.258588590000000,  0.496409870000000,  0.963570755000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.758588590000000,  0.003590130000000,  0.213570755000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.758588590000000,  0.003590130000000,  0.713570755000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.241411410000000,  0.003590130000000,  0.036429245000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.241411410000000,  0.003590130000000,  0.536429245000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.749961980000000,  0.414481950000000,  0.373753755000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.749961980000000,  0.414481950000000,  0.873753755000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.250038020000000,  0.414481950000000,  0.376246245000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.250038020000000,  0.414481950000000,  0.876246245000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.750038020000000,  0.085518050000000,  0.126246245000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.750038020000000,  0.085518050000000,  0.626246245000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.249961980000000,  0.085518050000000,  0.123753755000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.249961980000000,  0.085518050000000,  0.623753755000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.241411410000000,  0.996409870000000,  0.286429245000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.241411410000000,  0.996409870000000,  0.786429245000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.758588590000000,  0.996409870000000,  0.463570755000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 20    coordinates: [  0.758588590000000,  0.996409870000000,  0.963570755000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 21    coordinates: [  0.258588590000000,  0.503590130000000,  0.213570755000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.258588590000000,  0.503590130000000,  0.713570755000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 23    coordinates: [  0.741411410000000,  0.503590130000000,  0.036429245000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.741411410000000,  0.503590130000000,  0.536429245000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 25    coordinates: [  0.249961980000000,  0.914481950000000,  0.373753755000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.249961980000000,  0.914481950000000,  0.873753755000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 27    coordinates: [  0.750038020000000,  0.914481950000000,  0.376246245000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.750038020000000,  0.914481950000000,  0.876246245000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 29    coordinates: [  0.250038020000000,  0.585518050000000,  0.126246245000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.250038020000000,  0.585518050000000,  0.626246245000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 31    coordinates: [  0.749961980000000,  0.585518050000000,  0.123753755000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.749961980000000,  0.585518050000000,  0.623753755000000 ]    mass: 1.007940    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.724442430000000,  0.108991180000000,  0.472682055000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.724442430000000,  0.108991180000000,  0.972682055000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.103748090000000,  0.269697420000000,  0.045064640000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.103748090000000,  0.269697420000000,  0.545064640000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.396251910000000,  0.230302580000000,  0.454935360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.396251910000000,  0.230302580000000,  0.954935360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.603748090000000,  0.230302580000000,  0.295064640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.603748090000000,  0.230302580000000,  0.795064640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.214995020000000,  0.067617940000000,  0.033892950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.214995020000000,  0.067617940000000,  0.533892950000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.785004980000000,  0.067617940000000,  0.216107050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.785004980000000,  0.067617940000000,  0.716107050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.285004980000000,  0.432382060000000,  0.466107050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.285004980000000,  0.432382060000000,  0.966107050000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.714995020000000,  0.432382060000000,  0.283892950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.714995020000000,  0.432382060000000,  0.783892950000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.775557570000000,  0.391008820000000,  0.027317945000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.775557570000000,  0.391008820000000,  0.527317945000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.224442430000000,  0.391008820000000,  0.222682055000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.224442430000000,  0.391008820000000,  0.722682055000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.896251910000000,  0.269697420000000,  0.204935360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.896251910000000,  0.269697420000000,  0.704935360000000 ]    mass: 15.999400    reduced_to: 53  - 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