# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f7e682b-981e-4335-9f60-36e9c863ada8/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 BaHg2(ClO)2 / P4/mbm (127) / materials id 555736](https://mdr.nims.go.jp/datasets/f563cad8-f107-4425-b2c8-b7fffc376ba4)

## 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: "P4/mbm"  number: 127  Hall_symbol: "-P 4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    11.904906830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.904906830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.265005940000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.135106870000000,  0.635106870000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.864893130000000,  0.364893130000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.364893130000000,  0.135106870000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.635106870000000,  0.864893130000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Hg # 5    coordinates: [  0.420417140000000,  0.672816000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 6    coordinates: [  0.579582860000000,  0.327184000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 7    coordinates: [  0.079582860000000,  0.172816000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 8    coordinates: [  0.672816000000000,  0.579582860000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 9    coordinates: [  0.920417140000000,  0.827184000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 10    coordinates: [  0.827184000000000,  0.079582860000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 11    coordinates: [  0.172816000000000,  0.920417140000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 12    coordinates: [  0.327184000000000,  0.420417140000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.172240160000000,  0.327759840000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.827759840000000,  0.672240160000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.327759840000000,  0.827759840000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.672240160000000,  0.172240160000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: O  # 21    coordinates: [  0.269564190000000,  0.584743410000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.730435810000000,  0.415256590000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.415256590000000,  0.269564190000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.769564190000000,  0.915256590000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.915256590000000,  0.230435810000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.230435810000000,  0.084743410000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.084743410000000,  0.769564190000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.584743410000000,  0.730435810000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.083998977419969,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.083998977419969,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.234466261962580 ] # c*unit_cell:  lattice:  - [    11.904906830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.904906830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.265005940000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.135106870000000,  0.635106870000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.864893130000000,  0.364893130000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.364893130000000,  0.135106870000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.635106870000000,  0.864893130000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Hg # 5    coordinates: [  0.420417140000000,  0.672816000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 5  - symbol: Hg # 6    coordinates: [  0.579582860000000,  0.327184000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 6  - symbol: Hg # 7    coordinates: [  0.079582860000000,  0.172816000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 7  - symbol: Hg # 8    coordinates: [  0.672816000000000,  0.579582860000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 8  - symbol: Hg # 9    coordinates: [  0.920417140000000,  0.827184000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 9  - symbol: Hg # 10    coordinates: [  0.827184000000000,  0.079582860000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 10  - symbol: Hg # 11    coordinates: [  0.172816000000000,  0.920417140000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 12    coordinates: [  0.327184000000000,  0.420417140000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.172240160000000,  0.327759840000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.827759840000000,  0.672240160000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.327759840000000,  0.827759840000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.672240160000000,  0.172240160000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.269564190000000,  0.584743410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.730435810000000,  0.415256590000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.415256590000000,  0.269564190000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.769564190000000,  0.915256590000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.915256590000000,  0.230435810000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.230435810000000,  0.084743410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.084743410000000,  0.769564190000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.584743410000000,  0.730435810000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    11.904906830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.904906830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.795017820000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.135106870000000,  0.635106870000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.135106870000000,  0.635106870000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.135106870000000,  0.635106870000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.864893130000000,  0.364893130000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.864893130000000,  0.364893130000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 6    coordinates: [  0.864893130000000,  0.364893130000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 7    coordinates: [  0.364893130000000,  0.135106870000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.364893130000000,  0.135106870000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.364893130000000,  0.135106870000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 10    coordinates: [  0.635106870000000,  0.864893130000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 11    coordinates: [  0.635106870000000,  0.864893130000000,  0.333333333333333 ]    mass: 137.327000    reduced_to: 10  - symbol: Ba # 12    coordinates: [  0.635106870000000,  0.864893130000000,  0.666666666666667 ]    mass: 137.327000    reduced_to: 10  - symbol: Hg # 13    coordinates: [  0.420417140000000,  0.672816000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.420417140000000,  0.672816000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 15    coordinates: [  0.420417140000000,  0.672816000000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 16    coordinates: [  0.579582860000000,  0.327184000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 16  - symbol: Hg # 17    coordinates: [  0.579582860000000,  0.327184000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 16  - symbol: Hg # 18    coordinates: [  0.579582860000000,  0.327184000000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 16  - symbol: Hg # 19    coordinates: [  0.079582860000000,  0.172816000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 20    coordinates: [  0.079582860000000,  0.172816000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 21    coordinates: [  0.079582860000000,  0.172816000000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 19  - symbol: Hg # 22    coordinates: [  0.672816000000000,  0.579582860000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 23    coordinates: [  0.672816000000000,  0.579582860000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 24    coordinates: [  0.672816000000000,  0.579582860000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 25    coordinates: [  0.920417140000000,  0.827184000000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 26    coordinates: [  0.920417140000000,  0.827184000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 27    coordinates: [  0.920417140000000,  0.827184000000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 28    coordinates: [  0.827184000000000,  0.079582860000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 28  - symbol: Hg # 29    coordinates: [  0.827184000000000,  0.079582860000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 28  - symbol: Hg # 30    coordinates: [  0.827184000000000,  0.079582860000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 28  - symbol: Hg # 31    coordinates: [  0.172816000000000,  0.920417140000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 31  - symbol: Hg # 32    coordinates: [  0.172816000000000,  0.920417140000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 31  - symbol: Hg # 33    coordinates: [  0.172816000000000,  0.920417140000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 31  - symbol: Hg # 34    coordinates: [  0.327184000000000,  0.420417140000000,  0.166666666666667 ]    mass: 200.590000    reduced_to: 34  - symbol: Hg # 35    coordinates: [  0.327184000000000,  0.420417140000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 34  - symbol: Hg # 36    coordinates: [  0.327184000000000,  0.420417140000000,  0.833333333333333 ]    mass: 200.590000    reduced_to: 34  - symbol: Cl # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.172240160000000,  0.327759840000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.172240160000000,  0.327759840000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 42    coordinates: [  0.172240160000000,  0.327759840000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 43    coordinates: [  0.827759840000000,  0.672240160000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.827759840000000,  0.672240160000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.827759840000000,  0.672240160000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 46    coordinates: [  0.327759840000000,  0.827759840000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.327759840000000,  0.827759840000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 48    coordinates: [  0.327759840000000,  0.827759840000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 55    coordinates: [  0.672240160000000,  0.172240160000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.672240160000000,  0.172240160000000,  0.333333333333333 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.672240160000000,  0.172240160000000,  0.666666666666667 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 58  - symbol: Cl # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 35.453000    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.269564190000000,  0.584743410000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.269564190000000,  0.584743410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.269564190000000,  0.584743410000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.730435810000000,  0.415256590000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.730435810000000,  0.415256590000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.730435810000000,  0.415256590000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.415256590000000,  0.269564190000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.415256590000000,  0.269564190000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.415256590000000,  0.269564190000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.769564190000000,  0.915256590000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.769564190000000,  0.915256590000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 72    coordinates: [  0.769564190000000,  0.915256590000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 73    coordinates: [  0.915256590000000,  0.230435810000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.915256590000000,  0.230435810000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.915256590000000,  0.230435810000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.230435810000000,  0.084743410000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.230435810000000,  0.084743410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 78    coordinates: [  0.230435810000000,  0.084743410000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 79    coordinates: [  0.084743410000000,  0.769564190000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.084743410000000,  0.769564190000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.084743410000000,  0.769564190000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.584743410000000,  0.730435810000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.584743410000000,  0.730435810000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 84    coordinates: [  0.584743410000000,  0.730435810000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 82born_effective_charge:- # 1 (Ba)  - [  2.710561880000000, -0.277786490000000,  0.000000000000000 ]  - [ -0.277786490000000,  2.710561870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.111636020000000 ]- # 2 (Ba)  - [  2.710561880000000, -0.277786490000000,  0.000000000000000 ]  - [ -0.277786490000000,  2.710561870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.111636020000000 ]- # 3 (Ba)  - [  2.710561870000000,  0.277786490000000,  0.000000000000000 ]  - [  0.277786490000000,  2.710561880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.111636020000000 ]- # 4 (Ba)  - [  2.710561870000000,  0.277786490000000,  0.000000000000000 ]  - [  0.277786490000000,  2.710561880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.111636020000000 ]- # 5 (Hg)  - [  2.429977980000000, -0.027171670000000,  0.000000000000000 ]  - [  0.251415550000000,  1.999894840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 6 (Hg)  - [  2.429977980000000, -0.027171670000000,  0.000000000000000 ]  - [  0.251415550000000,  1.999894840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 7 (Hg)  - [  2.429977980000000,  0.027171670000000,  0.000000000000000 ]  - [ -0.251415550000000,  1.999894840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 8 (Hg)  - [  1.999894840000000, -0.251415550000000,  0.000000000000000 ]  - [  0.027171670000000,  2.429977980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 9 (Hg)  - [  2.429977980000000,  0.027171670000000,  0.000000000000000 ]  - [ -0.251415550000000,  1.999894840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 10 (Hg)  - [  1.999894840000000,  0.251415550000000,  0.000000000000000 ]  - [ -0.027171670000000,  2.429977980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 11 (Hg)  - [  1.999894840000000,  0.251415550000000,  0.000000000000000 ]  - [ -0.027171670000000,  2.429977980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 12 (Hg)  - [  1.999894840000000, -0.251415550000000,  0.000000000000000 ]  - [  0.027171670000000,  2.429977980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.681030670000000 ]- # 13 (Cl)  - [ -1.339062390000000, -0.372001830000000,  0.000000000000000 ]  - [ -0.372001830000000, -1.339062390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.594614890000000 ]- # 14 (Cl)  - [ -1.713260190000000, -0.464978340000000,  0.000000000000000 ]  - [ -0.464978340000000, -1.713260190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.739253520000000 ]- # 15 (Cl)  - [ -1.713260190000000, -0.464978340000000,  0.000000000000000 ]  - [ -0.464978340000000, -1.713260190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.739253520000000 ]- # 16 (Cl)  - [ -1.713260190000000,  0.464978340000000,  0.000000000000000 ]  - [  0.464978340000000, -1.713260190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.739253520000000 ]- # 17 (Cl)  - [ -1.290103920000000, -0.072524930000000,  0.000000000000000 ]  - [  0.072524930000000, -1.290103920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.193969800000000 ]- # 18 (Cl)  - [ -1.290103920000000,  0.072524930000000,  0.000000000000000 ]  - [ -0.072524930000000, -1.290103920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.193969800000000 ]- # 19 (Cl)  - [ -1.713260190000000,  0.464978340000000,  0.000000000000000 ]  - [  0.464978340000000, -1.713260190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.739253520000000 ]- # 20 (Cl)  - [ -1.339062390000000,  0.372001830000000,  0.000000000000000 ]  - [  0.372001830000000, -1.339062390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.594614890000000 ]- # 21 (O)  - [ -1.888918920000000,  0.142750100000000,  0.000000000000000 ]  - [ -0.023148590000000, -2.223672430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 22 (O)  - [ -1.888918920000000,  0.142750100000000,  0.000000000000000 ]  - [ -0.023148590000000, -2.223672430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 23 (O)  - [ -2.223672430000000,  0.023148590000000,  0.000000000000000 ]  - [ -0.142750100000000, -1.888918920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 24 (O)  - [ -1.888918920000000, -0.142750100000000,  0.000000000000000 ]  - [  0.023148590000000, -2.223672430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 25 (O)  - [ -2.223672430000000, -0.023148590000000,  0.000000000000000 ]  - [  0.142750100000000, -1.888918920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 26 (O)  - [ -1.888918920000000, -0.142750100000000,  0.000000000000000 ]  - [  0.023148590000000, -2.223672430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 27 (O)  - [ -2.223672430000000, -0.023148590000000,  0.000000000000000 ]  - [  0.142750100000000, -1.888918920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]- # 28 (O)  - [ -2.223672430000000,  0.023148590000000,  0.000000000000000 ]  - [ -0.142750100000000, -1.888918920000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.420075750000000 ]dielectric_constant:  - [  4.630393760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.630393760000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.420601780000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0392133500000000, -0.0057303100000000,  0.0000000000000000 ]  - [  -0.0028615200000000,  0.0000723600000000, -0.0001438800000000 ]  - [  -0.0028615200000000,  0.0000723600000000,  0.0001438800000000 ]  - [   0.0029549500000000,  0.0037349700000000,  0.0000000000000000 ]  - [   0.0009183600000000,  0.0007431500000000, -0.0011414300000000 ]  - [   0.0009183600000000,  0.0007431500000000,  0.0011414300000000 ]  - 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[  -0.0024295600000000,  0.0000298500000000,  0.0000681100000000 ]  - [  -0.0002764600000000,  0.0000402500000000,  0.0000000000000000 ]  - [  -0.0024295600000000,  0.0000298500000000, -0.0000681100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0390204800000000,  0.0059495700000000,  0.0000000000000000 ]  - [   0.0029098200000000, -0.0000113600000000,  0.0001260900000000 ]  - [   0.0029098200000000, -0.0000113600000000, -0.0001260900000000 ]  - [  -0.0030215300000000, -0.0038142400000000,  0.0000000000000000 ]  - [  -0.0009730200000000, -0.0007957300000000,  0.0011440800000000 ]  - [  -0.0009730200000000, -0.0007957300000000, -0.0011440800000000 ]  - [   0.0001840000000000, -0.0003188500000000,  0.0000000000000000 ]  - [   0.0001993700000000,  0.0002139700000000, -0.0003573600000000 ]  - [   0.0001993700000000,  0.0002139700000000,  0.0003573600000000 ]  - [  -0.0026496800000000,  0.0003248400000000,  0.0000000000000000 ]  - [  -0.0007712500000000, -0.0002134400000000, -0.0001195500000000 ]  - [  -0.0007712500000000, -0.0002134400000000,  0.0001195500000000 ]  - [  -0.0054530400000000, -0.0019130400000000, -0.0032067100000000 ]  - [  -0.0001632900000000, -0.0001756800000000,  0.0000000000000000 ]  - [  -0.0054530400000000, -0.0019130400000000,  0.0032067100000000 ]  - [  -0.0013780400000000,  0.0001506700000000, -0.0002510600000000 ]  - [  -0.0003493100000000,  0.0002709300000000,  0.0000000000000000 ]  - [  -0.0013780400000000,  0.0001506700000000,  0.0002510600000000 ]  - [   0.0009489300000000,  0.0000632600000000, -0.0000671800000000 ]  - [   0.0005241700000000,  0.0001294600000000,  0.0000000000000000 ]  - [   0.0009489300000000,  0.0000632600000000,  0.0000671800000000 ]  - [  -0.0025682300000000,  0.0000417000000000,  0.0008112700000000 ]  - [  -0.0007979400000000, -0.0000679300000000,  0.0000000000000000 ]  - [  -0.0025682300000000,  0.0000417000000000, -0.0008112700000000 ]  - [  -0.0018191200000000,  0.0026508100000000,  0.0025680700000000 ]  - 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