# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e8a69d5-f1e2-4bc0-9550-4417969e97cd/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 Na3H6Rh / Pnma (62) / materials id 24747](https://mdr.nims.go.jp/datasets/e2ac8ec9-1a59-4699-b44b-ef0fa594e6fb)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.119512309999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.123359490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.473423759999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.812514740000000,  0.250000000000000,  0.249928010000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.187485260000000,  0.750000000000000,  0.750071990000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.312514740000000,  0.250000000000000,  0.250071990000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.687485260000000,  0.750000000000000,  0.749928010000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.623664210000000,  0.250000000000000,  0.545885100000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.376335790000000,  0.750000000000000,  0.454114900000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.123664210000000,  0.250000000000000,  0.954114900000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.876335790000000,  0.750000000000000,  0.045885100000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.393744540000000,  0.528275520000000,  0.662372060000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.606255460000000,  0.028275520000000,  0.337627940000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.893744540000000,  0.971724480000000,  0.837627940000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.106255460000000,  0.471724480000000,  0.162372060000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.606255460000000,  0.471724480000000,  0.337627940000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.393744540000000,  0.971724480000000,  0.662372060000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.106255460000000,  0.028275520000000,  0.162372060000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.893744540000000,  0.528275520000000,  0.837627940000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.668644430000000,  0.519398410000000,  0.964493420000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.331355570000000,  0.019398410000000,  0.035506580000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.168644430000000,  0.980601590000000,  0.535506580000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.831355570000000,  0.480601590000000,  0.464493420000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.331355570000000,  0.480601590000000,  0.035506580000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.668644430000000,  0.980601590000000,  0.964493420000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.831355570000000,  0.019398410000000,  0.464493420000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.168644430000000,  0.519398410000000,  0.535506580000000 ]    mass: 1.007940  - symbol: Na # 25    coordinates: [  0.716343540000000,  0.250000000000000,  0.750218520000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.283656460000000,  0.750000000000000,  0.249781480000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.216343540000000,  0.250000000000000,  0.749781480000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.783656460000000,  0.750000000000000,  0.250218520000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.894891810000000,  0.250000000000000,  0.033675860000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.105108190000000,  0.750000000000000,  0.966324140000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.394891810000000,  0.250000000000000,  0.466324140000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.605108190000000,  0.750000000000000,  0.533675860000000 ]    mass: 22.989769  - symbol: Na # 33    coordinates: [  0.545524500000000,  0.250000000000000,  0.127028880000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.454475500000000,  0.750000000000000,  0.872971120000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.045524500000000,  0.250000000000000,  0.372971120000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.954475500000000,  0.750000000000000,  0.627028880000000 ]    mass: 22.989769  - symbol: Rh # 37    coordinates: [  0.720948630000000,  0.250000000000000,  0.400180600000000 ]    mass: 102.905500  - symbol: Rh # 38    coordinates: [  0.279051370000000,  0.750000000000000,  0.599819400000000 ]    mass: 102.905500  - symbol: Rh # 39    coordinates: [  0.220948630000000,  0.250000000000000,  0.099819400000000 ]    mass: 102.905500  - symbol: Rh # 40    coordinates: [  0.779051370000000,  0.750000000000000,  0.900180600000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.109654986583378,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.195184429660234,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105558457568671 ] # c*unit_cell:  lattice:  - [     9.119512309999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.123359490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.473423759999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.812514740000000,  0.250000000000000,  0.249928010000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.187485260000000,  0.750000000000000,  0.750071990000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.312514740000000,  0.250000000000000,  0.250071990000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.687485260000000,  0.750000000000000,  0.749928010000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.623664210000000,  0.250000000000000,  0.545885100000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.376335790000000,  0.750000000000000,  0.454114900000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.123664210000000,  0.250000000000000,  0.954114900000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.876335790000000,  0.750000000000000,  0.045885100000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.393744540000000,  0.528275520000000,  0.662372060000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.606255460000000,  0.028275520000000,  0.337627940000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.893744540000000,  0.971724480000000,  0.837627940000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.106255460000000,  0.471724480000000,  0.162372060000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.606255460000000,  0.471724480000000,  0.337627940000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.393744540000000,  0.971724480000000,  0.662372060000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.106255460000000,  0.028275520000000,  0.162372060000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.893744540000000,  0.528275520000000,  0.837627940000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.668644430000000,  0.519398410000000,  0.964493420000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.331355570000000,  0.019398410000000,  0.035506580000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.168644430000000,  0.980601590000000,  0.535506580000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.831355570000000,  0.480601590000000,  0.464493420000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.331355570000000,  0.480601590000000,  0.035506580000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.668644430000000,  0.980601590000000,  0.964493420000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.831355570000000,  0.019398410000000,  0.464493420000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.168644430000000,  0.519398410000000,  0.535506580000000 ]    mass: 1.007940    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.716343540000000,  0.250000000000000,  0.750218520000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.283656460000000,  0.750000000000000,  0.249781480000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.216343540000000,  0.250000000000000,  0.749781480000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.783656460000000,  0.750000000000000,  0.250218520000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.894891810000000,  0.250000000000000,  0.033675860000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.105108190000000,  0.750000000000000,  0.966324140000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.394891810000000,  0.250000000000000,  0.466324140000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.605108190000000,  0.750000000000000,  0.533675860000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.545524500000000,  0.250000000000000,  0.127028880000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.454475500000000,  0.750000000000000,  0.872971120000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.045524500000000,  0.250000000000000,  0.372971120000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.954475500000000,  0.750000000000000,  0.627028880000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Rh # 37    coordinates: [  0.720948630000000,  0.250000000000000,  0.400180600000000 ]    mass: 102.905500    reduced_to: 37  - symbol: Rh # 38    coordinates: [  0.279051370000000,  0.750000000000000,  0.599819400000000 ]    mass: 102.905500    reduced_to: 38  - symbol: Rh # 39    coordinates: [  0.220948630000000,  0.250000000000000,  0.099819400000000 ]    mass: 102.905500    reduced_to: 39  - symbol: Rh # 40    coordinates: [  0.779051370000000,  0.750000000000000,  0.900180600000000 ]    mass: 102.905500    reduced_to: 40supercell:  lattice:  - [     9.119512309999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.246718980000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.473423759999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.812514740000000,  0.125000000000000,  0.249928010000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.812514740000000,  0.625000000000000,  0.249928010000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.187485260000000,  0.375000000000000,  0.750071990000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.187485260000000,  0.875000000000000,  0.750071990000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.312514740000000,  0.125000000000000,  0.250071990000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.312514740000000,  0.625000000000000,  0.250071990000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.687485260000000,  0.375000000000000,  0.749928010000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.687485260000000,  0.875000000000000,  0.749928010000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.623664210000000,  0.125000000000000,  0.545885100000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.623664210000000,  0.625000000000000,  0.545885100000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.376335790000000,  0.375000000000000,  0.454114900000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.376335790000000,  0.875000000000000,  0.454114900000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.123664210000000,  0.125000000000000,  0.954114900000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.123664210000000,  0.625000000000000,  0.954114900000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.876335790000000,  0.375000000000000,  0.045885100000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.876335790000000,  0.875000000000000,  0.045885100000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.393744540000000,  0.264137760000000,  0.662372060000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.393744540000000,  0.764137760000000,  0.662372060000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.606255460000000,  0.014137760000000,  0.337627940000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.606255460000000,  0.514137760000000,  0.337627940000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.893744540000000,  0.485862240000000,  0.837627940000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.893744540000000,  0.985862240000000,  0.837627940000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.106255460000000,  0.235862240000000,  0.162372060000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.106255460000000,  0.735862240000000,  0.162372060000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.606255460000000,  0.235862240000000,  0.337627940000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.606255460000000,  0.735862240000000,  0.337627940000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.393744540000000,  0.485862240000000,  0.662372060000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.393744540000000,  0.985862240000000,  0.662372060000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.106255460000000,  0.014137760000000,  0.162372060000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.106255460000000,  0.514137760000000,  0.162372060000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.893744540000000,  0.264137760000000,  0.837627940000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.893744540000000,  0.764137760000000,  0.837627940000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.668644430000000,  0.259699205000000,  0.964493420000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.668644430000000,  0.759699205000000,  0.964493420000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.331355570000000,  0.009699205000000,  0.035506580000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.331355570000000,  0.509699205000000,  0.035506580000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.168644430000000,  0.490300795000000,  0.535506580000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.168644430000000,  0.990300795000000,  0.535506580000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.831355570000000,  0.240300795000000,  0.464493420000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.831355570000000,  0.740300795000000,  0.464493420000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.331355570000000,  0.240300795000000,  0.035506580000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.331355570000000,  0.740300795000000,  0.035506580000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 43    coordinates: [  0.668644430000000,  0.490300795000000,  0.964493420000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.668644430000000,  0.990300795000000,  0.964493420000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 45    coordinates: [  0.831355570000000,  0.009699205000000,  0.464493420000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.831355570000000,  0.509699205000000,  0.464493420000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 47    coordinates: [  0.168644430000000,  0.259699205000000,  0.535506580000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.168644430000000,  0.759699205000000,  0.535506580000000 ]    mass: 1.007940    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.716343540000000,  0.125000000000000,  0.750218520000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.716343540000000,  0.625000000000000,  0.750218520000000 ]    mass: 22.989769    reduced_to: 49  - 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