# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51cc1e01-91d1-4f75-851c-051f12268cd0/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 Hg4Se4O9 / P2_1/c (14) / materials id 565679](https://mdr.nims.go.jp/datasets/d0c08d82-8c88-4f54-a573-3bc1b3d4aaa0)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.671832000000000,     0.000000000000000,    -0.060826110000000 ] # a  - [     0.000000000000000,    10.284382850000000,     0.000000000000000 ] # b  - [    -8.939519060000000,     0.000000000000000,    11.854274690000000 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.470659680000000,  0.281508330000000,  0.430377610000000 ]    mass: 200.590000  - symbol: Hg # 2    coordinates: [  0.529340320000000,  0.718491670000000,  0.569622390000000 ]    mass: 200.590000  - symbol: Hg # 3    coordinates: [  0.955161670000000,  0.287861550000000,  0.718940300000000 ]    mass: 200.590000  - symbol: Hg # 4    coordinates: [  0.331379890000000,  0.543911830000000,  0.788441400000000 ]    mass: 200.590000  - symbol: Hg # 5    coordinates: [  0.044838330000000,  0.787861550000000,  0.781059700000000 ]    mass: 200.590000  - symbol: Hg # 6    coordinates: [  0.668620110000000,  0.043911830000000,  0.711558600000000 ]    mass: 200.590000  - symbol: Hg # 7    coordinates: [  0.668620110000000,  0.456088170000000,  0.211558600000000 ]    mass: 200.590000  - symbol: Hg # 8    coordinates: [  0.633923940000000,  0.411261010000000,  0.740689200000000 ]    mass: 200.590000  - symbol: Hg # 9    coordinates: [  0.044838330000000,  0.712138450000000,  0.281059700000000 ]    mass: 200.590000  - symbol: Hg # 10    coordinates: [  0.331379890000000,  0.956088170000000,  0.288441400000000 ]    mass: 200.590000  - symbol: Hg # 11    coordinates: [  0.955161670000000,  0.212138450000000,  0.218940300000000 ]    mass: 200.590000  - symbol: Hg # 12    coordinates: [  0.470659680000000,  0.218491670000000,  0.930377610000000 ]    mass: 200.590000  - symbol: Hg # 13    coordinates: [  0.366076060000000,  0.911261010000000,  0.759310800000000 ]    mass: 200.590000  - symbol: Hg # 14    coordinates: [  0.366076060000000,  0.588738990000000,  0.259310800000000 ]    mass: 200.590000  - symbol: Hg # 15    coordinates: [  0.529340320000000,  0.781508330000000,  0.069622390000000 ]    mass: 200.590000  - symbol: Hg # 16    coordinates: [  0.633923940000000,  0.088738990000000,  0.240689200000000 ]    mass: 200.590000  - symbol: Se # 17    coordinates: [  0.210713810000000,  0.243624260000000,  0.654634180000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.741088370000000,  0.975250600000000,  0.999657020000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.789286190000000,  0.756375740000000,  0.345365820000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.210713810000000,  0.256375740000000,  0.154634180000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.258911630000000,  0.024749400000000,  0.000342980000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.857294890000000,  0.265899140000000,  0.334936350000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.225167380000000,  0.998724240000000,  0.470916200000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.774832620000000,  0.498724240000000,  0.029083800000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.774832620000000,  0.001275760000000,  0.529083800000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.741088370000000,  0.524749400000000,  0.499657020000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.857294890000000,  0.234100860000000,  0.834936350000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.142705110000000,  0.734100860000000,  0.665063650000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.142705110000000,  0.765899140000000,  0.165063650000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.258911630000000,  0.475250600000000,  0.500342980000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.789286190000000,  0.743624260000000,  0.845365820000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.225167380000000,  0.501275760000000,  0.970916200000000 ]    mass: 78.960000  - symbol: O  # 33    coordinates: [  0.373532070000000,  0.039350610000000,  0.612500960000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.696094120000000,  0.924292540000000,  0.593489830000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.402657930000000,  0.181926450000000,  0.268221450000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.597342070000000,  0.818073550000000,  0.731778550000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.295588080000000,  0.935136750000000,  0.920213650000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.704411920000000,  0.064863250000000,  0.079786350000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.642377640000000,  0.672004620000000,  0.479998700000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.810576530000000,  0.625039970000000,  0.774858170000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.597342070000000,  0.681926450000000,  0.231778550000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.582177940000000,  0.453574490000000,  0.365886410000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.402657930000000,  0.318073550000000,  0.768221450000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.061670920000000,  0.142055470000000,  0.136915740000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.733985310000000,  0.338721370000000,  0.036472830000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.626467930000000,  0.960649390000000,  0.387499040000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.266014690000000,  0.661278630000000,  0.963527170000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.303905880000000,  0.424292540000000,  0.906510170000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.266014690000000,  0.838721370000000,  0.463527170000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.626467930000000,  0.539350610000000,  0.887499040000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.696094120000000,  0.575707460000000,  0.093489830000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.357622360000000,  0.172004620000000,  0.020001300000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.295588080000000,  0.564863250000000,  0.420213650000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.642377640000000,  0.827995380000000,  0.979998700000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.704411920000000,  0.435136750000000,  0.579786350000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.810576530000000,  0.874960030000000,  0.274858170000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.061670920000000,  0.357944530000000,  0.636915740000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.189423470000000,  0.125039970000000,  0.725141830000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.938329080000000,  0.857944530000000,  0.863084260000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.303905880000000,  0.075707460000000,  0.406510170000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.417822060000000,  0.546425510000000,  0.634113590000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.189423470000000,  0.374960030000000,  0.225141830000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.357622360000000,  0.327995380000000,  0.520001300000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.417822060000000,  0.953574490000000,  0.134113590000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.938329080000000,  0.642055470000000,  0.363084260000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.733985310000000,  0.161278630000000,  0.536472830000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.373532070000000,  0.460649390000000,  0.112500960000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.582177940000000,  0.046425510000000,  0.865886410000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.103885721257525,     0.000000000000000,     0.078342067273581 ] # a*  - [     0.000000000000000,     0.097234808795552,     0.000000000000000 ] # b*  - [     0.000533053643001,     0.000000000000000,     0.084759740218371 ] # c*unit_cell:  lattice:  - [     9.671832000000000,     0.000000000000000,    -0.060826110000000 ] # a  - [     0.000000000000000,    10.284382850000000,     0.000000000000000 ] # b  - [    -8.939519060000000,     0.000000000000000,    11.854274690000000 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.470659680000000,  0.281508330000000,  0.430377610000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 2    coordinates: [  0.529340320000000,  0.718491670000000,  0.569622390000000 ]    mass: 200.590000    reduced_to: 2  - symbol: Hg # 3    coordinates: [  0.955161670000000,  0.287861550000000,  0.718940300000000 ]    mass: 200.590000    reduced_to: 3  - symbol: Hg # 4    coordinates: [  0.331379890000000,  0.543911830000000,  0.788441400000000 ]    mass: 200.590000    reduced_to: 4  - symbol: Hg # 5    coordinates: [  0.044838330000000,  0.787861550000000,  0.781059700000000 ]    mass: 200.590000    reduced_to: 5  - symbol: Hg # 6    coordinates: [  0.668620110000000,  0.043911830000000,  0.711558600000000 ]    mass: 200.590000    reduced_to: 6  - symbol: Hg # 7    coordinates: [  0.668620110000000,  0.456088170000000,  0.211558600000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 8    coordinates: [  0.633923940000000,  0.411261010000000,  0.740689200000000 ]    mass: 200.590000    reduced_to: 8  - symbol: Hg # 9    coordinates: [  0.044838330000000,  0.712138450000000,  0.281059700000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 10    coordinates: [  0.331379890000000,  0.956088170000000,  0.288441400000000 ]    mass: 200.590000    reduced_to: 10  - symbol: Hg # 11    coordinates: [  0.955161670000000,  0.212138450000000,  0.218940300000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 12    coordinates: [  0.470659680000000,  0.218491670000000,  0.930377610000000 ]    mass: 200.590000    reduced_to: 12  - symbol: Hg # 13    coordinates: [  0.366076060000000,  0.911261010000000,  0.759310800000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.366076060000000,  0.588738990000000,  0.259310800000000 ]    mass: 200.590000    reduced_to: 14  - symbol: Hg # 15    coordinates: [  0.529340320000000,  0.781508330000000,  0.069622390000000 ]    mass: 200.590000    reduced_to: 15  - symbol: Hg # 16    coordinates: [  0.633923940000000,  0.088738990000000,  0.240689200000000 ]    mass: 200.590000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.210713810000000,  0.243624260000000,  0.654634180000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.741088370000000,  0.975250600000000,  0.999657020000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.789286190000000,  0.756375740000000,  0.345365820000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.210713810000000,  0.256375740000000,  0.154634180000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.258911630000000,  0.024749400000000,  0.000342980000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.857294890000000,  0.265899140000000,  0.334936350000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.225167380000000,  0.998724240000000,  0.470916200000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.774832620000000,  0.498724240000000,  0.029083800000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.774832620000000,  0.001275760000000,  0.529083800000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.741088370000000,  0.524749400000000,  0.499657020000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.857294890000000,  0.234100860000000,  0.834936350000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.142705110000000,  0.734100860000000,  0.665063650000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.142705110000000,  0.765899140000000,  0.165063650000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.258911630000000,  0.475250600000000,  0.500342980000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.789286190000000,  0.743624260000000,  0.845365820000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.225167380000000,  0.501275760000000,  0.970916200000000 ]    mass: 78.960000    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.373532070000000,  0.039350610000000,  0.612500960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.696094120000000,  0.924292540000000,  0.593489830000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.402657930000000,  0.181926450000000,  0.268221450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.597342070000000,  0.818073550000000,  0.731778550000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.295588080000000,  0.935136750000000,  0.920213650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.704411920000000,  0.064863250000000,  0.079786350000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.642377640000000,  0.672004620000000,  0.479998700000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.810576530000000,  0.625039970000000,  0.774858170000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.597342070000000,  0.681926450000000,  0.231778550000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.582177940000000,  0.453574490000000,  0.365886410000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.402657930000000,  0.318073550000000,  0.768221450000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.061670920000000,  0.142055470000000,  0.136915740000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.733985310000000,  0.338721370000000,  0.036472830000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.626467930000000,  0.960649390000000,  0.387499040000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.266014690000000,  0.661278630000000,  0.963527170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.303905880000000,  0.424292540000000,  0.906510170000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.266014690000000,  0.838721370000000,  0.463527170000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.626467930000000,  0.539350610000000,  0.887499040000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.696094120000000,  0.575707460000000,  0.093489830000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.357622360000000,  0.172004620000000,  0.020001300000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.295588080000000,  0.564863250000000,  0.420213650000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.642377640000000,  0.827995380000000,  0.979998700000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.704411920000000,  0.435136750000000,  0.579786350000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.810576530000000,  0.874960030000000,  0.274858170000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.061670920000000,  0.357944530000000,  0.636915740000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.189423470000000,  0.125039970000000,  0.725141830000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.938329080000000,  0.857944530000000,  0.863084260000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.303905880000000,  0.075707460000000,  0.406510170000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.417822060000000,  0.546425510000000,  0.634113590000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.189423470000000,  0.374960030000000,  0.225141830000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.357622360000000,  0.327995380000000,  0.520001300000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.417822060000000,  0.953574490000000,  0.134113590000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.938329080000000,  0.642055470000000,  0.363084260000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.733985310000000,  0.161278630000000,  0.536472830000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.373532070000000,  0.460649390000000,  0.112500960000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.582177940000000,  0.046425510000000,  0.865886410000000 ]    mass: 15.999400    reduced_to: 68supercell:  lattice:  - [    19.343664000000000,     0.000000000000000,    -0.121652220000000 ] # a  - [     0.000000000000000,    10.284382850000000,     0.000000000000000 ] # b  - [    -8.939519060000000,     0.000000000000000,    11.854274690000000 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.235329840000000,  0.281508330000000,  0.430377610000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 2    coordinates: [  0.735329840000000,  0.281508330000000,  0.430377610000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 3    coordinates: [  0.264670160000000,  0.718491670000000,  0.569622390000000 ]    mass: 200.590000    reduced_to: 3  - symbol: Hg # 4    coordinates: [  0.764670160000000,  0.718491670000000,  0.569622390000000 ]    mass: 200.590000    reduced_to: 3  - symbol: Hg # 5    coordinates: [  0.477580835000000,  0.287861550000000,  0.718940300000000 ]    mass: 200.590000    reduced_to: 5  - symbol: Hg # 6    coordinates: [  0.977580835000000,  0.287861550000000,  0.718940300000000 ]    mass: 200.590000    reduced_to: 5  - symbol: Hg # 7    coordinates: [  0.165689945000000,  0.543911830000000,  0.788441400000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 8    coordinates: [  0.665689945000000,  0.543911830000000,  0.788441400000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 9    coordinates: [  0.022419165000000,  0.787861550000000,  0.781059700000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 10    coordinates: [  0.522419165000000,  0.787861550000000,  0.781059700000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 11    coordinates: [  0.334310055000000,  0.043911830000000,  0.711558600000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 12    coordinates: [  0.834310055000000,  0.043911830000000,  0.711558600000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 13    coordinates: [  0.334310055000000,  0.456088170000000,  0.211558600000000 ]    mass: 200.590000    reduced_to: 13  - 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