# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0915151-0fb4-485e-8509-fdbab1874e0f/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 HgPSe3 / C2/c (15) / materials id 7293](https://mdr.nims.go.jp/datasets/fd9e2d0c-e4a3-4b15-8df3-6c24c1e5155e)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.234615085000000,    -5.678362995000000,    -0.005903480000000 ] # a  - [     3.234615085000000,     5.678362995000000,    -0.005903480000000 ] # b  - [    -2.053234400000000,     0.000000000000000,    13.529792380000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.065101840000000,  0.529084360000000,  0.082990610000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.470915640000000,  0.934898160000000,  0.417009390000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.934898160000000,  0.470915640000000,  0.917009390000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.529084360000000,  0.065101840000000,  0.582990610000000 ]    mass: 30.973762  - symbol: Se # 5    coordinates: [  0.826804250000000,  0.445447650000000,  0.610271140000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.554552350000000,  0.173195750000000,  0.889728860000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.173195750000000,  0.554552350000000,  0.389728860000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.445447650000000,  0.826804250000000,  0.110271140000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.190189810000000,  0.029797990000000,  0.621602660000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.970202010000000,  0.809810190000000,  0.878397340000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.809810190000000,  0.970202010000000,  0.378397340000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.029797990000000,  0.190189810000000,  0.121602660000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.165166050000000,  0.379877910000000,  0.840144880000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.620122090000000,  0.834833950000000,  0.659855120000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.834833950000000,  0.620122090000000,  0.159855120000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.379877910000000,  0.165166050000000,  0.340144880000000 ]    mass: 78.960000  - symbol: Hg # 17    coordinates: [  0.772402780000000,  0.574322720000000,  0.426266530000000 ]    mass: 200.590000  - symbol: Hg # 18    coordinates: [  0.425677280000000,  0.227597220000000,  0.073733470000000 ]    mass: 200.590000  - symbol: Hg # 19    coordinates: [  0.227597220000000,  0.425677280000000,  0.573733470000000 ]    mass: 200.590000  - symbol: Hg # 20    coordinates: [  0.574322720000000,  0.772402780000000,  0.926266530000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.154620723107458,    -0.088053546495754,     0.023464705053893 ] # a*  - [     0.154620723107458,     0.088053546495754,     0.023464705053893 ] # b*  - [     0.000134931907425,     0.000000000000000,     0.073931440981505 ] # c*unit_cell:  lattice:  - [     6.469230170000000,     0.000000000000000,    -0.011806960000000 ] # a  - [     0.000000000000000,    11.356725989999999,     0.000000000000000 ] # b  - [    -2.053234400000000,     0.000000000000000,    13.529792380000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.297093100000000,  0.231991260000000,  0.082990610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.702906900000000,  0.231991260000000,  0.417009390000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.202906900000000,  0.268008740000000,  0.917009390000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.797093100000000,  0.268008740000000,  0.582990610000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.797093100000000,  0.731991260000000,  0.082990610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.202906900000000,  0.731991260000000,  0.417009390000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.702906900000000,  0.768008740000000,  0.917009390000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.297093100000000,  0.768008740000000,  0.582990610000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.136125950000000,  0.309321700000000,  0.610271140000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.863874050000000,  0.309321700000000,  0.889728860000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.363874050000000,  0.190678300000000,  0.389728860000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.636125950000000,  0.190678300000000,  0.110271140000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.609993900000000,  0.419804090000000,  0.621602660000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.390006100000000,  0.419804090000000,  0.878397340000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.890006100000000,  0.080195910000000,  0.378397340000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.109993900000000,  0.080195910000000,  0.121602660000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.272521980000000,  0.107355930000000,  0.840144880000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.727478020000000,  0.107355930000000,  0.659855120000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.227478020000000,  0.392644070000000,  0.159855120000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.772521980000000,  0.392644070000000,  0.340144880000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.636125950000000,  0.809321700000000,  0.610271140000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 22    coordinates: [  0.363874050000000,  0.809321700000000,  0.889728860000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 23    coordinates: [  0.863874050000000,  0.690678300000000,  0.389728860000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 24    coordinates: [  0.136125950000000,  0.690678300000000,  0.110271140000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 25    coordinates: [  0.109993900000000,  0.919804090000000,  0.621602660000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 26    coordinates: [  0.890006100000000,  0.919804090000000,  0.878397340000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 27    coordinates: [  0.390006100000000,  0.580195910000000,  0.378397340000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 28    coordinates: [  0.609993900000000,  0.580195910000000,  0.121602660000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 29    coordinates: [  0.772521980000000,  0.607355930000000,  0.840144880000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 30    coordinates: [  0.227478020000000,  0.607355930000000,  0.659855120000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 31    coordinates: [  0.727478020000000,  0.892644070000000,  0.159855120000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 32    coordinates: [  0.272521980000000,  0.892644070000000,  0.340144880000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Hg # 33    coordinates: [  0.173362750000000,  0.400959970000000,  0.426266530000000 ]    mass: 200.590000    reduced_to: 33  - symbol: Hg # 34    coordinates: [  0.826637250000000,  0.400959970000000,  0.073733470000000 ]    mass: 200.590000    reduced_to: 34  - symbol: Hg # 35    coordinates: [  0.326637250000000,  0.099040030000000,  0.573733470000000 ]    mass: 200.590000    reduced_to: 35  - symbol: Hg # 36    coordinates: [  0.673362750000000,  0.099040030000000,  0.926266530000000 ]    mass: 200.590000    reduced_to: 36  - symbol: Hg # 37    coordinates: [  0.673362750000000,  0.900959970000000,  0.426266530000000 ]    mass: 200.590000    reduced_to: 33  - symbol: Hg # 38    coordinates: [  0.326637250000000,  0.900959970000000,  0.073733470000000 ]    mass: 200.590000    reduced_to: 34  - symbol: Hg # 39    coordinates: [  0.826637250000000,  0.599040030000000,  0.573733470000000 ]    mass: 200.590000    reduced_to: 35  - symbol: Hg # 40    coordinates: [  0.173362750000000,  0.599040030000000,  0.926266530000000 ]    mass: 200.590000    reduced_to: 36supercell:  lattice:  - [    12.938460340000001,     0.000000000000000,    -0.023613920000000 ] # a  - [     0.000000000000000,    11.356725989999999,     0.000000000000000 ] # b  - [    -2.053234400000000,     0.000000000000000,    13.529792380000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.148546550000000,  0.231991260000000,  0.082990610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.648546550000000,  0.231991260000000,  0.082990610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.351453450000000,  0.231991260000000,  0.417009390000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.851453450000000,  0.231991260000000,  0.417009390000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 5    coordinates: [  0.101453450000000,  0.268008740000000,  0.917009390000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.601453450000000,  0.268008740000000,  0.917009390000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.398546550000000,  0.268008740000000,  0.582990610000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.898546550000000,  0.268008740000000,  0.582990610000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.398546550000000,  0.731991260000000,  0.082990610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.898546550000000,  0.731991260000000,  0.082990610000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.101453450000000,  0.731991260000000,  0.417009390000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 12    coordinates: [  0.601453450000000,  0.731991260000000,  0.417009390000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 13    coordinates: [  0.351453450000000,  0.768008740000000,  0.917009390000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.851453450000000,  0.768008740000000,  0.917009390000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 15    coordinates: [  0.148546550000000,  0.768008740000000,  0.582990610000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.648546550000000,  0.768008740000000,  0.582990610000000 ]    mass: 30.973762    reduced_to: 7  - symbol: Se # 17    coordinates: [  0.068062975000000,  0.309321700000000,  0.610271140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.568062975000000,  0.309321700000000,  0.610271140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.431937025000000,  0.309321700000000,  0.889728860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.931937025000000,  0.309321700000000,  0.889728860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.181937025000000,  0.190678300000000,  0.389728860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.681937025000000,  0.190678300000000,  0.389728860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.318062975000000,  0.190678300000000,  0.110271140000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.818062975000000,  0.190678300000000,  0.110271140000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.304996950000000,  0.419804090000000,  0.621602660000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.804996950000000,  0.419804090000000,  0.621602660000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.195003050000000,  0.419804090000000,  0.878397340000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.695003050000000,  0.419804090000000,  0.878397340000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.445003050000000,  0.080195910000000,  0.378397340000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.945003050000000,  0.080195910000000,  0.378397340000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.054996950000000,  0.080195910000000,  0.121602660000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.554996950000000,  0.080195910000000,  0.121602660000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.136260990000000,  0.107355930000000,  0.840144880000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.636260990000000,  0.107355930000000,  0.840144880000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.363739010000000,  0.107355930000000,  0.659855120000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.863739010000000,  0.107355930000000,  0.659855120000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.113739010000000,  0.392644070000000,  0.159855120000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.613739010000000,  0.392644070000000,  0.159855120000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.386260990000000,  0.392644070000000,  0.340144880000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.886260990000000,  0.392644070000000,  0.340144880000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.318062975000000,  0.809321700000000,  0.610271140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 42    coordinates: [  0.818062975000000,  0.809321700000000,  0.610271140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 43    coordinates: [  0.181937025000000,  0.809321700000000,  0.889728860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 44    coordinates: [  0.681937025000000,  0.809321700000000,  0.889728860000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 45    coordinates: [  0.431937025000000,  0.690678300000000,  0.389728860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 46    coordinates: [  0.931937025000000,  0.690678300000000,  0.389728860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 47    coordinates: [  0.068062975000000,  0.690678300000000,  0.110271140000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 48    coordinates: [  0.568062975000000,  0.690678300000000,  0.110271140000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 49    coordinates: [  0.054996950000000,  0.919804090000000,  0.621602660000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 50    coordinates: [  0.554996950000000,  0.919804090000000,  0.621602660000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 51    coordinates: [  0.445003050000000,  0.919804090000000,  0.878397340000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 52    coordinates: [  0.945003050000000,  0.919804090000000,  0.878397340000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 53    coordinates: [  0.195003050000000,  0.580195910000000,  0.378397340000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 54    coordinates: [  0.695003050000000,  0.580195910000000,  0.378397340000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 55    coordinates: [  0.304996950000000,  0.580195910000000,  0.121602660000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 56    coordinates: [  0.804996950000000,  0.580195910000000,  0.121602660000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 57    coordinates: [  0.386260990000000,  0.607355930000000,  0.840144880000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.886260990000000,  0.607355930000000,  0.840144880000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 59    coordinates: [  0.113739010000000,  0.607355930000000,  0.659855120000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 60    coordinates: [  0.613739010000000,  0.607355930000000,  0.659855120000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 61    coordinates: [  0.363739010000000,  0.892644070000000,  0.159855120000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.863739010000000,  0.892644070000000,  0.159855120000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 63    coordinates: [  0.136260990000000,  0.892644070000000,  0.340144880000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 64    coordinates: [  0.636260990000000,  0.892644070000000,  0.340144880000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Hg # 65    coordinates: [  0.086681375000000,  0.400959970000000,  0.426266530000000 ]    mass: 200.590000    reduced_to: 65  - symbol: Hg # 66    coordinates: [  0.586681375000000,  0.400959970000000,  0.426266530000000 ]    mass: 200.590000    reduced_to: 65  - symbol: Hg # 67    coordinates: [  0.413318625000000,  0.400959970000000,  0.073733470000000 ]    mass: 200.590000    reduced_to: 67  - symbol: Hg # 68    coordinates: [  0.913318625000000,  0.400959970000000,  0.073733470000000 ]    mass: 200.590000    reduced_to: 67  - symbol: Hg # 69    coordinates: [  0.163318625000000,  0.099040030000000,  0.573733470000000 ]    mass: 200.590000    reduced_to: 69  - symbol: Hg # 70    coordinates: [  0.663318625000000,  0.099040030000000,  0.573733470000000 ]    mass: 200.590000    reduced_to: 69  - symbol: Hg # 71    coordinates: [  0.336681375000000,  0.099040030000000,  0.926266530000000 ]    mass: 200.590000    reduced_to: 71  - symbol: Hg # 72    coordinates: [  0.836681375000000,  0.099040030000000,  0.926266530000000 ]    mass: 200.590000    reduced_to: 71  - symbol: Hg # 73    coordinates: [  0.336681375000000,  0.900959970000000,  0.426266530000000 ]    mass: 200.590000    reduced_to: 65  - symbol: Hg # 74    coordinates: [  0.836681375000000,  0.900959970000000,  0.426266530000000 ]    mass: 200.590000    reduced_to: 65  - symbol: Hg # 75    coordinates: [  0.163318625000000,  0.900959970000000,  0.073733470000000 ]    mass: 200.590000    reduced_to: 67  - symbol: Hg # 76    coordinates: [  0.663318625000000,  0.900959970000000,  0.073733470000000 ]    mass: 200.590000    reduced_to: 67  - symbol: Hg # 77    coordinates: [  0.413318625000000,  0.599040030000000,  0.573733470000000 ]    mass: 200.590000    reduced_to: 69  - symbol: Hg # 78    coordinates: [  0.913318625000000,  0.599040030000000,  0.573733470000000 ]    mass: 200.590000    reduced_to: 69  - symbol: Hg # 79    coordinates: [  0.086681375000000,  0.599040030000000,  0.926266530000000 ]    mass: 200.590000    reduced_to: 71  - symbol: Hg # 80    coordinates: [  0.586681375000000,  0.599040030000000,  0.926266530000000 ]    mass: 200.590000    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099999833451818,  0.0000000000000000, -0.0000182509201643 ]  forces:  - [  -0.1845799300000000,  0.0112513000000000,  0.0089375900000000 ]  - 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