# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38af438a-73ad-4dc4-be01-2f397d8a9d4d/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 HgINO3 / Pnma (62) / materials id 557250](https://mdr.nims.go.jp/datasets/33e67dad-4243-44ce-844a-bb896348502c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.373294680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.421849199999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.483429640000001 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.569750400000000,  0.750000000000000,  0.212419180000000 ]    mass: 200.590000  - symbol: Hg # 2    coordinates: [  0.930249600000000,  0.250000000000000,  0.712419180000000 ]    mass: 200.590000  - symbol: Hg # 3    coordinates: [  0.430249600000000,  0.250000000000000,  0.787580820000000 ]    mass: 200.590000  - symbol: Hg # 4    coordinates: [  0.069750400000000,  0.750000000000000,  0.287580820000000 ]    mass: 200.590000  - symbol: I  # 5    coordinates: [  0.883181550000000,  0.750000000000000,  0.101779610000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.616818450000000,  0.250000000000000,  0.601779610000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.383181550000000,  0.750000000000000,  0.398220390000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.116818450000000,  0.250000000000000,  0.898220390000000 ]    mass: 126.904470  - symbol: N  # 9    coordinates: [  0.435357260000000,  0.250000000000000,  0.142612690000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.935357260000000,  0.250000000000000,  0.357387310000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.064642740000000,  0.750000000000000,  0.642612690000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.564642740000000,  0.750000000000000,  0.857387310000000 ]    mass: 14.006700  - symbol: O  # 13    coordinates: [  0.370509210000000,  0.452048760000000,  0.109324210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.629490790000000,  0.952048760000000,  0.890675790000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.129490790000000,  0.547951240000000,  0.609324210000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.435035880000000,  0.750000000000000,  0.791028410000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.870509210000000,  0.047951240000000,  0.390675790000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.629490790000000,  0.547951240000000,  0.890675790000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.129490790000000,  0.952048760000000,  0.609324210000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.064964120000000,  0.250000000000000,  0.291028410000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.870509210000000,  0.452048760000000,  0.390675790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.370509210000000,  0.047951240000000,  0.109324210000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.935035880000000,  0.750000000000000,  0.708971590000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.564964120000000,  0.250000000000000,  0.208971590000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.135624580787811,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.184438917998678,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080106191073946 ] # c*unit_cell:  lattice:  - [     7.373294680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.421849200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.483429640000001 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.569750400000000,  0.750000000000000,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 2    coordinates: [  0.930249600000000,  0.250000000000000,  0.712419180000000 ]    mass: 200.590000    reduced_to: 2  - symbol: Hg # 3    coordinates: [  0.430249600000000,  0.250000000000000,  0.787580820000000 ]    mass: 200.590000    reduced_to: 3  - symbol: Hg # 4    coordinates: [  0.069750400000000,  0.750000000000000,  0.287580820000000 ]    mass: 200.590000    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.883181550000000,  0.750000000000000,  0.101779610000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.616818450000000,  0.250000000000000,  0.601779610000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.383181550000000,  0.750000000000000,  0.398220390000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.116818450000000,  0.250000000000000,  0.898220390000000 ]    mass: 126.904470    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.435357260000000,  0.250000000000000,  0.142612690000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.935357260000000,  0.250000000000000,  0.357387310000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.064642740000000,  0.750000000000000,  0.642612690000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.564642740000000,  0.750000000000000,  0.857387310000000 ]    mass: 14.006700    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.370509210000000,  0.452048760000000,  0.109324210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.629490790000000,  0.952048760000000,  0.890675790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.129490790000000,  0.547951240000000,  0.609324210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.435035880000000,  0.750000000000000,  0.791028410000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.870509210000000,  0.047951240000000,  0.390675790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.629490790000000,  0.547951240000000,  0.890675790000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.129490790000000,  0.952048760000000,  0.609324210000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.064964120000000,  0.250000000000000,  0.291028410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.870509210000000,  0.452048760000000,  0.390675790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.370509210000000,  0.047951240000000,  0.109324210000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.935035880000000,  0.750000000000000,  0.708971590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.564964120000000,  0.250000000000000,  0.208971590000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [    14.746589360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.265547599999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.483429640000001 ] # c  points:  - symbol: Hg # 1    coordinates: [  0.284875200000000,  0.250000000000000,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 2    coordinates: [  0.784875200000000,  0.250000000000000,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 3    coordinates: [  0.284875200000000,  0.583333333333333,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 4    coordinates: [  0.784875200000000,  0.583333333333333,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 5    coordinates: [  0.284875200000000,  0.916666666666667,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 6    coordinates: [  0.784875200000000,  0.916666666666667,  0.212419180000000 ]    mass: 200.590000    reduced_to: 1  - symbol: Hg # 7    coordinates: [  0.465124800000000,  0.083333333333333,  0.712419180000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 8    coordinates: [  0.965124800000000,  0.083333333333333,  0.712419180000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 9    coordinates: [  0.465124800000000,  0.416666666666667,  0.712419180000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 10    coordinates: [  0.965124800000000,  0.416666666666667,  0.712419180000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 11    coordinates: [  0.465124800000000,  0.750000000000000,  0.712419180000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 12    coordinates: [  0.965124800000000,  0.750000000000000,  0.712419180000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 13    coordinates: [  0.215124800000000,  0.083333333333333,  0.787580820000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.715124800000000,  0.083333333333333,  0.787580820000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 15    coordinates: [  0.215124800000000,  0.416666666666667,  0.787580820000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 16    coordinates: [  0.715124800000000,  0.416666666666667,  0.787580820000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 17    coordinates: [  0.215124800000000,  0.750000000000000,  0.787580820000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 18    coordinates: [  0.715124800000000,  0.750000000000000,  0.787580820000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 19    coordinates: [  0.034875200000000,  0.250000000000000,  0.287580820000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 20    coordinates: [  0.534875200000000,  0.250000000000000,  0.287580820000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 21    coordinates: [  0.034875200000000,  0.583333333333333,  0.287580820000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 22    coordinates: [  0.534875200000000,  0.583333333333333,  0.287580820000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 23    coordinates: [  0.034875200000000,  0.916666666666667,  0.287580820000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 24    coordinates: [  0.534875200000000,  0.916666666666667,  0.287580820000000 ]    mass: 200.590000    reduced_to: 19  - symbol: I  # 25    coordinates: [  0.441590775000000,  0.250000000000000,  0.101779610000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.941590775000000,  0.250000000000000,  0.101779610000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.441590775000000,  0.583333333333333,  0.101779610000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.941590775000000,  0.583333333333333,  0.101779610000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.441590775000000,  0.916666666666667,  0.101779610000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 30    coordinates: [  0.941590775000000,  0.916666666666667,  0.101779610000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 31    coordinates: [  0.308409225000000,  0.083333333333333,  0.601779610000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.808409225000000,  0.083333333333333,  0.601779610000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 33    coordinates: [  0.308409225000000,  0.416666666666667,  0.601779610000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 34    coordinates: [  0.808409225000000,  0.416666666666667,  0.601779610000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 35    coordinates: [  0.308409225000000,  0.750000000000000,  0.601779610000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 36    coordinates: [  0.808409225000000,  0.750000000000000,  0.601779610000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 37    coordinates: [  0.191590775000000,  0.250000000000000,  0.398220390000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.691590775000000,  0.250000000000000,  0.398220390000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.191590775000000,  0.583333333333333,  0.398220390000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.691590775000000,  0.583333333333333,  0.398220390000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.191590775000000,  0.916666666666667,  0.398220390000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.691590775000000,  0.916666666666667,  0.398220390000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.058409225000000,  0.083333333333333,  0.898220390000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.558409225000000,  0.083333333333333,  0.898220390000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 45    coordinates: [  0.058409225000000,  0.416666666666667,  0.898220390000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 46    coordinates: [  0.558409225000000,  0.416666666666667,  0.898220390000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 47    coordinates: [  0.058409225000000,  0.750000000000000,  0.898220390000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 48    coordinates: [  0.558409225000000,  0.750000000000000,  0.898220390000000 ]    mass: 126.904470    reduced_to: 43  - symbol: N  # 49    coordinates: [  0.217678630000000,  0.083333333333333,  0.142612690000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.717678630000000,  0.083333333333333,  0.142612690000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 51    coordinates: [  0.217678630000000,  0.416666666666667,  0.142612690000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 52    coordinates: [  0.717678630000000,  0.416666666666667,  0.142612690000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 53    coordinates: [  0.217678630000000,  0.750000000000000,  0.142612690000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 54    coordinates: [  0.717678630000000,  0.750000000000000,  0.142612690000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 55    coordinates: [  0.467678630000000,  0.083333333333333,  0.357387310000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.967678630000000,  0.083333333333333,  0.357387310000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.467678630000000,  0.416666666666667,  0.357387310000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 58    coordinates: [  0.967678630000000,  0.416666666666667,  0.357387310000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 59    coordinates: [  0.467678630000000,  0.750000000000000,  0.357387310000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 60    coordinates: [  0.967678630000000,  0.750000000000000,  0.357387310000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 61    coordinates: [  0.032321370000000,  0.250000000000000,  0.642612690000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.532321370000000,  0.250000000000000,  0.642612690000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 63    coordinates: [  0.032321370000000,  0.583333333333333,  0.642612690000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 64    coordinates: [  0.532321370000000,  0.583333333333333,  0.642612690000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 65    coordinates: [  0.032321370000000,  0.916666666666667,  0.642612690000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 66    coordinates: [  0.532321370000000,  0.916666666666667,  0.642612690000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 67    coordinates: [  0.282321370000000,  0.250000000000000,  0.857387310000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 68    coordinates: [  0.782321370000000,  0.250000000000000,  0.857387310000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 69    coordinates: [  0.282321370000000,  0.583333333333333,  0.857387310000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 70    coordinates: [  0.782321370000000,  0.583333333333333,  0.857387310000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 71    coordinates: [  0.282321370000000,  0.916666666666667,  0.857387310000000 ]    mass: 14.006700    reduced_to: 67  - symbol: N  # 72    coordinates: [  0.782321370000000,  0.916666666666667,  0.857387310000000 ]    mass: 14.006700    reduced_to: 67  - symbol: O  # 73    coordinates: [  0.185254605000000,  0.150682920000000,  0.109324210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.685254605000000,  0.150682920000000,  0.109324210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.185254605000000,  0.484016253333333,  0.109324210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.685254605000000,  0.484016253333333,  0.109324210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.185254605000000,  0.817349586666667,  0.109324210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.685254605000000,  0.817349586666667,  0.109324210000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.314745395000000,  0.317349586666667,  0.890675790000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.814745395000000,  0.317349586666667,  0.890675790000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.314745395000000,  0.650682920000000,  0.890675790000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.814745395000000,  0.650682920000000,  0.890675790000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.314745395000000,  0.984016253333333,  0.890675790000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.814745395000000,  0.984016253333333,  0.890675790000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 85    coordinates: [  0.064745395000000,  0.182650413333333,  0.609324210000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.564745395000000,  0.182650413333333,  0.609324210000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.064745395000000,  0.515983746666667,  0.609324210000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.564745395000000,  0.515983746666667,  0.609324210000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.064745395000000,  0.849317080000000,  0.609324210000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.564745395000000,  0.849317080000000,  0.609324210000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.217517940000000,  0.250000000000000,  0.791028410000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.717517940000000,  0.250000000000000,  0.791028410000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.217517940000000,  0.583333333333333,  0.791028410000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.717517940000000,  0.583333333333333,  0.791028410000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.217517940000000,  0.916666666666667,  0.791028410000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.717517940000000,  0.916666666666667,  0.791028410000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.435254605000000,  0.015983746666667,  0.390675790000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.935254605000000,  0.015983746666667,  0.390675790000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.435254605000000,  0.349317080000000,  0.390675790000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.935254605000000,  0.349317080000000,  0.390675790000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.435254605000000,  0.682650413333333,  0.390675790000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 102    coordinates: [  0.935254605000000,  0.682650413333333,  0.390675790000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 103    coordinates: [  0.314745395000000,  0.182650413333333,  0.890675790000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 104    coordinates: [  0.814745395000000,  0.182650413333333,  0.890675790000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 105    coordinates: [  0.314745395000000,  0.515983746666667,  0.890675790000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 106    coordinates: [  0.814745395000000,  0.515983746666667,  0.890675790000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 107    coordinates: [  0.314745395000000,  0.849317080000000,  0.890675790000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 108    coordinates: [  0.814745395000000,  0.849317080000000,  0.890675790000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 109    coordinates: [  0.064745395000000,  0.317349586666667,  0.609324210000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.564745395000000,  0.317349586666667,  0.609324210000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.064745395000000,  0.650682920000000,  0.609324210000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.564745395000000,  0.650682920000000,  0.609324210000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.064745395000000,  0.984016253333333,  0.609324210000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.564745395000000,  0.984016253333333,  0.609324210000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.032482060000000,  0.083333333333333,  0.291028410000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 116    coordinates: [  0.532482060000000,  0.083333333333333,  0.291028410000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 117    coordinates: [  0.032482060000000,  0.416666666666667,  0.291028410000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 118    coordinates: [  0.532482060000000,  0.416666666666667,  0.291028410000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 119    coordinates: [  0.032482060000000,  0.750000000000000,  0.291028410000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 120    coordinates: [  0.532482060000000,  0.750000000000000,  0.291028410000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 121    coordinates: [  0.435254605000000,  0.150682920000000,  0.390675790000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.935254605000000,  0.150682920000000,  0.390675790000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 123    coordinates: [  0.435254605000000,  0.484016253333333,  0.390675790000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 124    coordinates: [  0.935254605000000,  0.484016253333333,  0.390675790000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 125    coordinates: [  0.435254605000000,  0.817349586666667,  0.390675790000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 126    coordinates: [  0.935254605000000,  0.817349586666667,  0.390675790000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 127    coordinates: [  0.185254605000000,  0.015983746666667,  0.109324210000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 128    coordinates: [  0.685254605000000,  0.015983746666667,  0.109324210000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 129    coordinates: [  0.185254605000000,  0.349317080000000,  0.109324210000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 130    coordinates: [  0.685254605000000,  0.349317080000000,  0.109324210000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 131    coordinates: [  0.185254605000000,  0.682650413333333,  0.109324210000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 132    coordinates: [  0.685254605000000,  0.682650413333333,  0.109324210000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 133    coordinates: [  0.467517940000000,  0.250000000000000,  0.708971590000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 134    coordinates: [  0.967517940000000,  0.250000000000000,  0.708971590000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 135    coordinates: [  0.467517940000000,  0.583333333333333,  0.708971590000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 136    coordinates: [  0.967517940000000,  0.583333333333333,  0.708971590000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 137    coordinates: [  0.467517940000000,  0.916666666666667,  0.708971590000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 138    coordinates: [  0.967517940000000,  0.916666666666667,  0.708971590000000 ]    mass: 15.999400    reduced_to: 133  - symbol: O  # 139    coordinates: [  0.282482060000000,  0.083333333333333,  0.208971590000000 ]    mass: 15.999400    reduced_to: 139  - symbol: O  # 140    coordinates: [  0.782482060000000,  0.083333333333333,  0.208971590000000 ]    mass: 15.999400    reduced_to: 139  - symbol: O  # 141    coordinates: [  0.282482060000000,  0.416666666666667,  0.208971590000000 ]    mass: 15.999400    reduced_to: 139  - symbol: O  # 142    coordinates: [  0.782482060000000,  0.416666666666667,  0.208971590000000 ]    mass: 15.999400    reduced_to: 139  - symbol: O  # 143    coordinates: [  0.282482060000000,  0.750000000000000,  0.208971590000000 ]    mass: 15.999400    reduced_to: 139  - symbol: O  # 144    coordinates: [  0.782482060000000,  0.750000000000000,  0.208971590000000 ]    mass: 15.999400    reduced_to: 139born_effective_charge:- # 1 (Hg)  - [  2.281097760000000,  0.000000000000000, -0.810361670000000 ]  - [  0.000000000000000,  2.476874840000000,  0.000000000000000 ]  - [ -0.236167210000000,  0.000000000000000,  1.574417380000000 ]- # 2 (Hg)  - [  2.281097760000000,  0.000000000000000,  0.810361670000000 ]  - [  0.000000000000000,  2.476874840000000,  0.000000000000000 ]  - [  0.236167210000000,  0.000000000000000,  1.574417380000000 ]- # 3 (Hg)  - [  2.281097760000000,  0.000000000000000, -0.810361670000000 ]  - [  0.000000000000000,  2.476874840000000,  0.000000000000000 ]  - [ -0.236167210000000,  0.000000000000000,  1.574417380000000 ]- # 4 (Hg)  - [  2.281097760000000,  0.000000000000000,  0.810361670000000 ]  - [  0.000000000000000,  2.476874840000000,  0.000000000000000 ]  - [  0.236167210000000,  0.000000000000000,  1.574417380000000 ]- # 5 (I)  - [ -0.868335370000000,  0.000000000000000,  0.243438350000000 ]  - [  0.000000000000000, -0.032649580000000,  0.000000000000000 ]  - [  0.043785410000000,  0.000000000000000, -0.179361010000000 ]- # 6 (I)  - [ -0.868335370000000,  0.000000000000000, -0.243438350000000 ]  - [  0.000000000000000, -0.032649580000000,  0.000000000000000 ]  - [ -0.043785410000000,  0.000000000000000, -0.179361010000000 ]- # 7 (I)  - [ -0.868335370000000,  0.000000000000000, -0.243438350000000 ]  - [  0.000000000000000, -0.032649580000000,  0.000000000000000 ]  - [ -0.043785410000000,  0.000000000000000, -0.179361010000000 ]- # 8 (I)  - [ -0.868335370000000,  0.000000000000000,  0.243438350000000 ]  - [  0.000000000000000, -0.032649580000000,  0.000000000000000 ]  - [  0.043785410000000,  0.000000000000000, -0.179361010000000 ]- # 9 (N)  - [  1.253029250000000,  0.000000000000000,  1.056754890000000 ]  - [  0.000000000000000,  3.412931760000000,  0.000000000000000 ]  - [  0.999908200000000,  0.000000000000000,  0.924816080000000 ]- # 10 (N)  - [  1.253029250000000,  0.000000000000000, -1.056754889999999 ]  - [  0.000000000000000,  3.412931760000000,  0.000000000000000 ]  - [ -0.999908200000000,  0.000000000000000,  0.924816080000000 ]- # 11 (N)  - [  1.253029250000000,  0.000000000000000, -1.056754889999999 ]  - [  0.000000000000000,  3.412931760000000,  0.000000000000000 ]  - [ -0.999908200000000,  0.000000000000000,  0.924816080000000 ]- # 12 (N)  - [  1.253029250000000,  0.000000000000000,  1.056754889999999 ]  - [  0.000000000000000,  3.412931760000000,  0.000000000000000 ]  - [  0.999908200000000,  0.000000000000000,  0.924816080000000 ]- # 13 (O)  - [ -0.749714610000000,  0.195471970000000, -0.349520770000000 ]  - [  0.304855400000000, -2.255240380000000,  0.195450260000000 ]  - [ -0.358985580000000,  0.022210300000000, -0.751677680000000 ]- # 14 (O)  - [ -0.749714610000000, -0.195471970000000, -0.349520770000000 ]  - [ -0.304855400000000, -2.255240380000000, -0.195450260000000 ]  - [ -0.358985580000000, -0.022210300000000, -0.751677680000000 ]- # 15 (O)  - [ -0.749714610000000,  0.195471970000000,  0.349520770000000 ]  - [  0.304855400000000, -2.255240380000000, -0.195450260000000 ]  - [  0.358985580000000, -0.022210300000000, -0.751677680000000 ]- # 16 (O)  - [ -1.166362400000000,  0.000000000000000, -0.532279170000000 ]  - [  0.000000000000000, -1.346676250000000,  0.000000000000000 ]  - [ -0.633578000000000,  0.000000000000000, -0.816517080000000 ]- # 17 (O)  - [ -0.749714610000000, -0.195471970000000,  0.349520770000000 ]  - [ -0.304855400000000, -2.255240380000000,  0.195450260000000 ]  - [  0.358985580000000,  0.022210300000000, -0.751677680000000 ]- # 18 (O)  - [ -0.749714610000000,  0.195471970000000, -0.349520770000000 ]  - [  0.304855400000000, -2.255240380000000,  0.195450260000000 ]  - [ -0.358985580000000,  0.022210300000000, -0.751677680000000 ]- # 19 (O)  - [ -0.749714610000000, -0.195471970000000,  0.349520770000000 ]  - [ -0.304855400000000, -2.255240380000000,  0.195450260000000 ]  - [  0.358985580000000,  0.022210300000000, -0.751677680000000 ]- # 20 (O)  - [ -1.166362400000000,  0.000000000000000,  0.532279170000000 ]  - [  0.000000000000000, -1.346676250000000,  0.000000000000000 ]  - [  0.633578000000000,  0.000000000000000, -0.816517080000000 ]- # 21 (O)  - [ -0.749714610000000,  0.195471970000000,  0.349520770000000 ]  - [  0.304855400000000, -2.255240380000000, -0.195450260000000 ]  - [  0.358985580000000, -0.022210300000000, -0.751677680000000 ]- # 22 (O)  - [ -0.749714610000000, -0.195471970000000, -0.349520770000000 ]  - [ -0.304855400000000, -2.255240380000000, -0.195450260000000 ]  - [ -0.358985580000000, -0.022210300000000, -0.751677680000000 ]- # 23 (O)  - [ -1.166362400000000,  0.000000000000000,  0.532279170000000 ]  - [  0.000000000000000, -1.346676250000000,  0.000000000000000 ]  - [  0.633578000000000,  0.000000000000000, -0.816517080000000 ]- # 24 (O)  - [ -1.166362400000000,  0.000000000000000, -0.532279170000000 ]  - [  0.000000000000000, -1.346676250000000,  0.000000000000000 ]  - [ -0.633578000000000,  0.000000000000000, -0.816517080000000 ]dielectric_constant:  - [  4.184441330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.527505100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.605038570000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0727186900000000,  0.0000000000000000,  0.0435743100000000 ]  - [   0.0034114900000000,  0.0000000000000000, -0.0011761500000000 ]  - [  -0.0000264100000000, -0.0015905500000000, -0.0009832300000000 ]  - [   0.0019866000000000,  0.0003235300000000, -0.0003389100000000 ]  - [  -0.0000264100000000,  0.0015905500000000, -0.0009832300000000 ]  - [   0.0019866000000000, -0.0003235300000000, -0.0003389100000000 ]  - [  -0.0020899000000000, -0.0002996300000000, -0.0006243600000000 ]  - [  -0.0008872900000000,  0.0001559600000000,  0.0000259500000000 ]  - [  -0.0020899000000000,  0.0002996300000000, -0.0006243600000000 ]  - [  -0.0008872900000000, -0.0001559600000000,  0.0000259500000000 ]  - [  -0.0017168900000000,  0.0000000000000000, -0.0001965700000000 ]  - [  -0.0012246000000000,  0.0000000000000000, -0.0002730200000000 ]  - [  -0.0020128000000000, -0.0002364500000000,  0.0004989700000000 ]  - [  -0.0006640500000000,  0.0000522900000000,  0.0000401000000000 ]  - [  -0.0020128000000000,  0.0002364500000000,  0.0004989700000000 ]  - [  -0.0006640500000000, -0.0000522900000000,  0.0000401000000000 ]  - [  -0.0015384500000000,  0.0000000000000000,  0.0003336200000000 ]  - [  -0.0014181000000000,  0.0000000000000000,  0.0001843400000000 ]  - [   0.0065615700000000,  0.0000000000000000, -0.0008050500000000 ]  - [   0.0066134200000000,  0.0000000000000000,  0.0063357400000000 ]  - [   0.0017397400000000, -0.0005006500000000,  0.0003374400000000 ]  - [   0.0017400400000000,  0.0011554300000000, -0.0002658000000000 ]  - [   0.0017397400000000,  0.0005006500000000,  0.0003374400000000 ]  - [   0.0017400400000000, -0.0011554300000000, -0.0002658000000000 ]  - [   0.0382918000000000,  0.0000000000000000, -0.0256945100000000 ]  - [  -0.0021030600000000,  0.0000000000000000,  0.0026277100000000 ]  - [  -0.0009579000000000,  0.0000531600000000,  0.0023665200000000 ]  - [  -0.0016304500000000, -0.0000293600000000,  0.0023135300000000 ]  - [  -0.0009579000000000, -0.0000531600000000,  0.0023665200000000 ]  - [  -0.0016304500000000,  0.0000293600000000,  0.0023135300000000 ]  - [   0.0015551700000000,  0.0001047500000000,  0.0024501400000000 ]  - [   0.0011817900000000, -0.0000577000000000,  0.0021567700000000 ]  - [   0.0015551700000000, -0.0001047500000000,  0.0024501400000000 ]  - [   0.0011817900000000,  0.0000577000000000,  0.0021567700000000 ]  - [   0.0015406900000000,  0.0000000000000000,  0.0022727200000000 ]  - [   0.0013871300000000,  0.0000000000000000,  0.0022494600000000 ]  - [   0.0150448200000000,  0.0000000000000000, -0.0320717300000000 ]  - [  -0.0022155900000000,  0.0000000000000000, -0.0024241200000000 ]  - [  -0.0014774900000000,  0.0001632600000000, -0.0020678400000000 ]  - [  -0.0016286200000000, -0.0000755100000000, -0.0022615800000000 ]  - [  -0.0014774900000000, -0.0001632600000000, -0.0020678400000000 ]  - [  -0.0016286200000000,  0.0000755100000000, -0.0022615800000000 ]  - [   0.0018251100000000,  0.0002144200000000, -0.0020233000000000 ]  - [   0.0013456100000000, -0.0004077300000000, -0.0021229100000000 ]  - [   0.0018251100000000, -0.0002144200000000, -0.0020233000000000 ]  - [   0.0013456100000000,  0.0004077300000000, -0.0021229100000000 ]  - [   0.0014871900000000,  0.0000000000000000, -0.0022330900000000 ]  - [   0.0014822200000000,  0.0000000000000000, -0.0022923700000000 ]  - [  -0.0096652100000000,  0.0185901700000000, -0.0073306100000000 ]  - [   0.0007126500000000, -0.0013626200000000,  0.0006511800000000 ]  - [  -0.0096652100000000, -0.0185901700000000, -0.0073306100000000 ]  - [   0.0007126500000000,  0.0013626200000000,  0.0006511800000000 ]  - [  -0.0003580400000000,  0.0000000000000000, -0.0003159800000000 ]  - [   0.0001530200000000,  0.0000000000000000,  0.0001159400000000 ]  - [  -0.0003889400000000, -0.0045440700000000,  0.0002699300000000 ]  - 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