# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/448b2f42-90ff-4922-a3cc-71056fabcb29/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 Hg2AsCl2 / C2/m (12) / materials id 28224](https://mdr.nims.go.jp/datasets/e2d9b3fc-5577-4a41-bbf8-1b29f5dcc0f2)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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:  - [     6.943378430000000,    -4.157627020000000,     0.101427695000000 ] # a  - [     6.943378430000000,     4.157627020000000,     0.101427695000000 ] # b  - [    -1.294995120000000,     0.000000000000000,     8.782557540000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.451382080000000,  0.011271440000000,  0.236748970000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.988728560000000,  0.548617920000000,  0.763251030000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.548617920000000,  0.988728560000000,  0.763251030000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.011271440000000,  0.451382080000000,  0.236748970000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.107346780000000,  0.107346780000000,  0.511366010000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.892653220000000,  0.892653220000000,  0.488633990000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.606549390000000,  0.606549390000000,  0.993599300000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.393450610000000,  0.393450610000000,  0.006400700000000 ]    mass: 35.453000  - symbol: As # 9    coordinates: [  0.958718550000000,  0.958718550000000,  0.111318540000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.041281450000000,  0.041281450000000,  0.888681460000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.555794900000000,  0.555794900000000,  0.407204940000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.444205100000000,  0.444205100000000,  0.592795060000000 ]    mass: 74.921600  - symbol: Hg # 13    coordinates: [  0.268873340000000,  0.776442480000000,  0.255564270000000 ]    mass: 200.590000  - symbol: Hg # 14    coordinates: [  0.223557520000000,  0.731126660000000,  0.744435730000000 ]    mass: 200.590000  - symbol: Hg # 15    coordinates: [  0.731126660000000,  0.223557520000000,  0.744435730000000 ]    mass: 200.590000  - symbol: Hg # 16    coordinates: [  0.776442480000000,  0.268873340000000,  0.255564270000000 ]    mass: 200.590000  - symbol: Hg # 17    coordinates: [  0.724050830000000,  0.724050830000000,  0.544382960000000 ]    mass: 200.590000  - symbol: Hg # 18    coordinates: [  0.275949170000000,  0.275949170000000,  0.455617040000000 ]    mass: 200.590000  - symbol: Hg # 19    coordinates: [  0.219075850000000,  0.219075850000000,  0.985216920000000 ]    mass: 200.590000  - symbol: Hg # 20    coordinates: [  0.780924150000000,  0.780924150000000,  0.014783080000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [     0.071856280286752,    -0.120260907867585,     0.010595265887970 ] # a*  - [     0.071856280286752,     0.120260907867585,     0.010595265887970 ] # b*  - [    -0.001659702620237,     0.000000000000000,     0.113617324869373 ] # c*unit_cell:  lattice:  - [    13.886756860000000,     0.000000000000000,     0.202855390000000 ] # a  - [     0.000000000000000,     8.315254039999999,     0.000000000000000 ] # b  - [    -1.294995120000000,     0.000000000000000,     8.782557540000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.731326760000000,  0.279944680000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.268673240000000,  0.279944680000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.268673240000000,  0.720055320000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.731326760000000,  0.720055320000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.607346780000000,  0.500000000000000,  0.511366010000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.392653220000000,  0.500000000000000,  0.488633990000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.106549390000000,  0.500000000000000,  0.993599300000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.893450610000000,  0.500000000000000,  0.006400700000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.231326760000000,  0.779944680000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.768673240000000,  0.779944680000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 11    coordinates: [  0.768673240000000,  0.220055320000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 12    coordinates: [  0.231326760000000,  0.220055320000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 13    coordinates: [  0.107346780000000,  0.000000000000000,  0.511366010000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 14    coordinates: [  0.892653220000000,  0.000000000000000,  0.488633990000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 15    coordinates: [  0.606549390000000,  0.000000000000000,  0.993599300000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 16    coordinates: [  0.393450610000000,  0.000000000000000,  0.006400700000000 ]    mass: 35.453000    reduced_to: 8  - symbol: As # 17    coordinates: [  0.458718550000000,  0.500000000000000,  0.111318540000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.541281450000000,  0.500000000000000,  0.888681460000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.055794900000000,  0.500000000000000,  0.407204940000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.944205100000000,  0.500000000000000,  0.592795060000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.958718550000000,  0.000000000000000,  0.111318540000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 22    coordinates: [  0.041281450000000,  0.000000000000000,  0.888681460000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 23    coordinates: [  0.555794900000000,  0.000000000000000,  0.407204940000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 24    coordinates: [  0.444205100000000,  0.000000000000000,  0.592795060000000 ]    mass: 74.921600    reduced_to: 20  - symbol: Hg # 25    coordinates: [  0.022657910000000,  0.753784570000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 26    coordinates: [  0.977342090000000,  0.753784570000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 26  - symbol: Hg # 27    coordinates: [  0.977342090000000,  0.246215430000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 27  - symbol: Hg # 28    coordinates: [  0.022657910000000,  0.246215430000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 28  - symbol: Hg # 29    coordinates: [  0.224050830000000,  0.500000000000000,  0.544382960000000 ]    mass: 200.590000    reduced_to: 29  - symbol: Hg # 30    coordinates: [  0.775949170000000,  0.500000000000000,  0.455617040000000 ]    mass: 200.590000    reduced_to: 30  - symbol: Hg # 31    coordinates: [  0.719075850000000,  0.500000000000000,  0.985216920000000 ]    mass: 200.590000    reduced_to: 31  - symbol: Hg # 32    coordinates: [  0.280924150000000,  0.500000000000000,  0.014783080000000 ]    mass: 200.590000    reduced_to: 32  - symbol: Hg # 33    coordinates: [  0.522657910000000,  0.253784570000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 34    coordinates: [  0.477342090000000,  0.253784570000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 26  - symbol: Hg # 35    coordinates: [  0.477342090000000,  0.746215430000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 27  - symbol: Hg # 36    coordinates: [  0.522657910000000,  0.746215430000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 28  - symbol: Hg # 37    coordinates: [  0.724050830000000,  0.000000000000000,  0.544382960000000 ]    mass: 200.590000    reduced_to: 29  - symbol: Hg # 38    coordinates: [  0.275949170000000,  0.000000000000000,  0.455617040000000 ]    mass: 200.590000    reduced_to: 30  - symbol: Hg # 39    coordinates: [  0.219075850000000,  0.000000000000000,  0.985216920000000 ]    mass: 200.590000    reduced_to: 31  - symbol: Hg # 40    coordinates: [  0.780924150000000,  0.000000000000000,  0.014783080000000 ]    mass: 200.590000    reduced_to: 32supercell:  lattice:  - [    13.886756860000000,     0.000000000000000,     0.202855390000000 ] # a  - [     0.000000000000000,    16.630508079999998,     0.000000000000000 ] # b  - [    -1.294995120000000,     0.000000000000000,     8.782557540000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.731326760000000,  0.139972340000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.731326760000000,  0.639972340000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.268673240000000,  0.139972340000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.268673240000000,  0.639972340000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 5    coordinates: [  0.268673240000000,  0.360027660000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.268673240000000,  0.860027660000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.731326760000000,  0.360027660000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.731326760000000,  0.860027660000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.607346780000000,  0.250000000000000,  0.511366010000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.607346780000000,  0.750000000000000,  0.511366010000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.392653220000000,  0.250000000000000,  0.488633990000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.392653220000000,  0.750000000000000,  0.488633990000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 13    coordinates: [  0.106549390000000,  0.250000000000000,  0.993599300000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.106549390000000,  0.750000000000000,  0.993599300000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.893450610000000,  0.250000000000000,  0.006400700000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.893450610000000,  0.750000000000000,  0.006400700000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 17    coordinates: [  0.231326760000000,  0.389972340000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 18    coordinates: [  0.231326760000000,  0.889972340000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 19    coordinates: [  0.768673240000000,  0.389972340000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 20    coordinates: [  0.768673240000000,  0.889972340000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 21    coordinates: [  0.768673240000000,  0.110027660000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 22    coordinates: [  0.768673240000000,  0.610027660000000,  0.763251030000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 23    coordinates: [  0.231326760000000,  0.110027660000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 24    coordinates: [  0.231326760000000,  0.610027660000000,  0.236748970000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 25    coordinates: [  0.107346780000000,  0.000000000000000,  0.511366010000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 26    coordinates: [  0.107346780000000,  0.500000000000000,  0.511366010000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 27    coordinates: [  0.892653220000000,  0.000000000000000,  0.488633990000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 28    coordinates: [  0.892653220000000,  0.500000000000000,  0.488633990000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 29    coordinates: [  0.606549390000000,  0.000000000000000,  0.993599300000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 30    coordinates: [  0.606549390000000,  0.500000000000000,  0.993599300000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 31    coordinates: [  0.393450610000000,  0.000000000000000,  0.006400700000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 32    coordinates: [  0.393450610000000,  0.500000000000000,  0.006400700000000 ]    mass: 35.453000    reduced_to: 15  - symbol: As # 33    coordinates: [  0.458718550000000,  0.250000000000000,  0.111318540000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.458718550000000,  0.750000000000000,  0.111318540000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 35    coordinates: [  0.541281450000000,  0.250000000000000,  0.888681460000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.541281450000000,  0.750000000000000,  0.888681460000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 37    coordinates: [  0.055794900000000,  0.250000000000000,  0.407204940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.055794900000000,  0.750000000000000,  0.407204940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 39    coordinates: [  0.944205100000000,  0.250000000000000,  0.592795060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.944205100000000,  0.750000000000000,  0.592795060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 41    coordinates: [  0.958718550000000,  0.000000000000000,  0.111318540000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 42    coordinates: [  0.958718550000000,  0.500000000000000,  0.111318540000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 43    coordinates: [  0.041281450000000,  0.000000000000000,  0.888681460000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 44    coordinates: [  0.041281450000000,  0.500000000000000,  0.888681460000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 45    coordinates: [  0.555794900000000,  0.000000000000000,  0.407204940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 46    coordinates: [  0.555794900000000,  0.500000000000000,  0.407204940000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 47    coordinates: [  0.444205100000000,  0.000000000000000,  0.592795060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 48    coordinates: [  0.444205100000000,  0.500000000000000,  0.592795060000000 ]    mass: 74.921600    reduced_to: 39  - symbol: Hg # 49    coordinates: [  0.022657910000000,  0.376892285000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 50    coordinates: [  0.022657910000000,  0.876892285000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 51    coordinates: [  0.977342090000000,  0.376892285000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 51  - symbol: Hg # 52    coordinates: [  0.977342090000000,  0.876892285000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 51  - symbol: Hg # 53    coordinates: [  0.977342090000000,  0.123107715000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 54    coordinates: [  0.977342090000000,  0.623107715000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 55    coordinates: [  0.022657910000000,  0.123107715000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 55  - symbol: Hg # 56    coordinates: [  0.022657910000000,  0.623107715000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 55  - symbol: Hg # 57    coordinates: [  0.224050830000000,  0.250000000000000,  0.544382960000000 ]    mass: 200.590000    reduced_to: 57  - symbol: Hg # 58    coordinates: [  0.224050830000000,  0.750000000000000,  0.544382960000000 ]    mass: 200.590000    reduced_to: 57  - symbol: Hg # 59    coordinates: [  0.775949170000000,  0.250000000000000,  0.455617040000000 ]    mass: 200.590000    reduced_to: 59  - symbol: Hg # 60    coordinates: [  0.775949170000000,  0.750000000000000,  0.455617040000000 ]    mass: 200.590000    reduced_to: 59  - symbol: Hg # 61    coordinates: [  0.719075850000000,  0.250000000000000,  0.985216920000000 ]    mass: 200.590000    reduced_to: 61  - symbol: Hg # 62    coordinates: [  0.719075850000000,  0.750000000000000,  0.985216920000000 ]    mass: 200.590000    reduced_to: 61  - symbol: Hg # 63    coordinates: [  0.280924150000000,  0.250000000000000,  0.014783080000000 ]    mass: 200.590000    reduced_to: 63  - symbol: Hg # 64    coordinates: [  0.280924150000000,  0.750000000000000,  0.014783080000000 ]    mass: 200.590000    reduced_to: 63  - symbol: Hg # 65    coordinates: [  0.522657910000000,  0.126892285000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 66    coordinates: [  0.522657910000000,  0.626892285000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 67    coordinates: [  0.477342090000000,  0.126892285000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 51  - symbol: Hg # 68    coordinates: [  0.477342090000000,  0.626892285000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 51  - symbol: Hg # 69    coordinates: [  0.477342090000000,  0.373107715000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 70    coordinates: [  0.477342090000000,  0.873107715000000,  0.744435730000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 71    coordinates: [  0.522657910000000,  0.373107715000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 55  - symbol: Hg # 72    coordinates: [  0.522657910000000,  0.873107715000000,  0.255564270000000 ]    mass: 200.590000    reduced_to: 55  - symbol: Hg # 73    coordinates: [  0.724050830000000,  0.000000000000000,  0.544382960000000 ]    mass: 200.590000    reduced_to: 57  - symbol: Hg # 74    coordinates: [  0.724050830000000,  0.500000000000000,  0.544382960000000 ]    mass: 200.590000    reduced_to: 57  - symbol: Hg # 75    coordinates: [  0.275949170000000,  0.000000000000000,  0.455617040000000 ]    mass: 200.590000    reduced_to: 59  - symbol: Hg # 76    coordinates: [  0.275949170000000,  0.500000000000000,  0.455617040000000 ]    mass: 200.590000    reduced_to: 59  - symbol: Hg # 77    coordinates: [  0.219075850000000,  0.000000000000000,  0.985216920000000 ]    mass: 200.590000    reduced_to: 61  - symbol: Hg # 78    coordinates: [  0.219075850000000,  0.500000000000000,  0.985216920000000 ]    mass: 200.590000    reduced_to: 61  - symbol: Hg # 79    coordinates: [  0.780924150000000,  0.000000000000000,  0.014783080000000 ]    mass: 200.590000    reduced_to: 63  - symbol: Hg # 80    coordinates: [  0.780924150000000,  0.500000000000000,  0.014783080000000 ]    mass: 200.590000    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0099989332271696,  0.0000000000000000,  0.0001460627214713 ]  forces:  - [  -0.0157695500000000, -0.0026794800000000, -0.0010142600000000 ]  - 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