# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b9ddbd93-bfeb-43fb-b24b-cd0ab1e4c8e0/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 SnICl / Pnma (62) / materials id 571146](https://mdr.nims.go.jp/datasets/ca064083-5dcf-4c36-a2b8-bfa8d8e53875)

## 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,   2 ]primitive_cell:  lattice:  - [     8.275752190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.316669520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.998869380000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.655682560000000,  0.750000000000000,  0.146255690000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.344317440000000,  0.250000000000000,  0.853744310000000 ]    mass: 118.710000  - symbol: Sn # 3    coordinates: [  0.155682560000000,  0.750000000000000,  0.353744310000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.844317440000000,  0.250000000000000,  0.646255690000000 ]    mass: 118.710000  - symbol: I  # 5    coordinates: [  0.993584160000000,  0.750000000000000,  0.829801890000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.506415840000000,  0.250000000000000,  0.329801890000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.493584160000000,  0.750000000000000,  0.670198110000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.006415840000000,  0.250000000000000,  0.170198110000000 ]    mass: 126.904470  - symbol: Cl # 9    coordinates: [  0.646774250000000,  0.250000000000000,  0.947568270000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.853225750000000,  0.750000000000000,  0.447568270000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.146774250000000,  0.250000000000000,  0.552431730000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.353225750000000,  0.750000000000000,  0.052431730000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.120834937663835,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.231660078532025,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.100011307478446 ] # c*unit_cell:  lattice:  - [     8.275752190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.316669520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.998869380000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.655682560000000,  0.750000000000000,  0.146255690000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.344317440000000,  0.250000000000000,  0.853744310000000 ]    mass: 118.710000    reduced_to: 2  - symbol: Sn # 3    coordinates: [  0.155682560000000,  0.750000000000000,  0.353744310000000 ]    mass: 118.710000    reduced_to: 3  - symbol: Sn # 4    coordinates: [  0.844317440000000,  0.250000000000000,  0.646255690000000 ]    mass: 118.710000    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.993584160000000,  0.750000000000000,  0.829801890000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.506415840000000,  0.250000000000000,  0.329801890000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.493584160000000,  0.750000000000000,  0.670198110000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.006415840000000,  0.250000000000000,  0.170198110000000 ]    mass: 126.904470    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.646774250000000,  0.250000000000000,  0.947568270000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.853225750000000,  0.750000000000000,  0.447568270000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.146774250000000,  0.250000000000000,  0.552431730000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.353225750000000,  0.750000000000000,  0.052431730000000 ]    mass: 35.453000    reduced_to: 12supercell:  lattice:  - [    16.551504380000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.950008559999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.997738760000001 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.327841280000000,  0.250000000000000,  0.073127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.827841280000000,  0.250000000000000,  0.073127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 3    coordinates: [  0.327841280000000,  0.583333333333333,  0.073127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 4    coordinates: [  0.827841280000000,  0.583333333333333,  0.073127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 5    coordinates: [  0.327841280000000,  0.916666666666667,  0.073127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 6    coordinates: [  0.827841280000000,  0.916666666666667,  0.073127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 7    coordinates: [  0.327841280000000,  0.250000000000000,  0.573127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 8    coordinates: [  0.827841280000000,  0.250000000000000,  0.573127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 9    coordinates: [  0.327841280000000,  0.583333333333333,  0.573127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 10    coordinates: [  0.827841280000000,  0.583333333333333,  0.573127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 11    coordinates: [  0.327841280000000,  0.916666666666667,  0.573127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 12    coordinates: [  0.827841280000000,  0.916666666666667,  0.573127845000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 13    coordinates: [  0.172158720000000,  0.083333333333333,  0.426872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.672158720000000,  0.083333333333333,  0.426872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 15    coordinates: [  0.172158720000000,  0.416666666666667,  0.426872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 16    coordinates: [  0.672158720000000,  0.416666666666667,  0.426872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 17    coordinates: [  0.172158720000000,  0.750000000000000,  0.426872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 18    coordinates: [  0.672158720000000,  0.750000000000000,  0.426872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 19    coordinates: [  0.172158720000000,  0.083333333333333,  0.926872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 20    coordinates: [  0.672158720000000,  0.083333333333333,  0.926872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 21    coordinates: [  0.172158720000000,  0.416666666666667,  0.926872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 22    coordinates: [  0.672158720000000,  0.416666666666667,  0.926872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 23    coordinates: [  0.172158720000000,  0.750000000000000,  0.926872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 24    coordinates: [  0.672158720000000,  0.750000000000000,  0.926872155000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 25    coordinates: [  0.077841280000000,  0.250000000000000,  0.176872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.577841280000000,  0.250000000000000,  0.176872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 27    coordinates: [  0.077841280000000,  0.583333333333333,  0.176872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 28    coordinates: [  0.577841280000000,  0.583333333333333,  0.176872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 29    coordinates: [  0.077841280000000,  0.916666666666667,  0.176872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 30    coordinates: [  0.577841280000000,  0.916666666666667,  0.176872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 31    coordinates: [  0.077841280000000,  0.250000000000000,  0.676872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 32    coordinates: [  0.577841280000000,  0.250000000000000,  0.676872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 33    coordinates: [  0.077841280000000,  0.583333333333333,  0.676872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 34    coordinates: [  0.577841280000000,  0.583333333333333,  0.676872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 35    coordinates: [  0.077841280000000,  0.916666666666667,  0.676872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 36    coordinates: [  0.577841280000000,  0.916666666666667,  0.676872155000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 37    coordinates: [  0.422158720000000,  0.083333333333333,  0.323127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.922158720000000,  0.083333333333333,  0.323127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 39    coordinates: [  0.422158720000000,  0.416666666666667,  0.323127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 40    coordinates: [  0.922158720000000,  0.416666666666667,  0.323127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 41    coordinates: [  0.422158720000000,  0.750000000000000,  0.323127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 42    coordinates: [  0.922158720000000,  0.750000000000000,  0.323127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 43    coordinates: [  0.422158720000000,  0.083333333333333,  0.823127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 44    coordinates: [  0.922158720000000,  0.083333333333333,  0.823127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 45    coordinates: [  0.422158720000000,  0.416666666666667,  0.823127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 46    coordinates: [  0.922158720000000,  0.416666666666667,  0.823127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 47    coordinates: [  0.422158720000000,  0.750000000000000,  0.823127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 48    coordinates: [  0.922158720000000,  0.750000000000000,  0.823127845000000 ]    mass: 118.710000    reduced_to: 37  - symbol: I  # 49    coordinates: [  0.496792080000000,  0.250000000000000,  0.414900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.996792080000000,  0.250000000000000,  0.414900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.496792080000000,  0.583333333333333,  0.414900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.996792080000000,  0.583333333333333,  0.414900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.496792080000000,  0.916666666666667,  0.414900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.996792080000000,  0.916666666666667,  0.414900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.496792080000000,  0.250000000000000,  0.914900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.996792080000000,  0.250000000000000,  0.914900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.496792080000000,  0.583333333333333,  0.914900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.996792080000000,  0.583333333333333,  0.914900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.496792080000000,  0.916666666666667,  0.914900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.996792080000000,  0.916666666666667,  0.914900945000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.253207920000000,  0.083333333333333,  0.164900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.753207920000000,  0.083333333333333,  0.164900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.253207920000000,  0.416666666666667,  0.164900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.753207920000000,  0.416666666666667,  0.164900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.253207920000000,  0.750000000000000,  0.164900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 66    coordinates: [  0.753207920000000,  0.750000000000000,  0.164900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 67    coordinates: [  0.253207920000000,  0.083333333333333,  0.664900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 68    coordinates: [  0.753207920000000,  0.083333333333333,  0.664900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 69    coordinates: [  0.253207920000000,  0.416666666666667,  0.664900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 70    coordinates: [  0.753207920000000,  0.416666666666667,  0.664900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 71    coordinates: [  0.253207920000000,  0.750000000000000,  0.664900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 72    coordinates: [  0.753207920000000,  0.750000000000000,  0.664900945000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 73    coordinates: [  0.246792080000000,  0.250000000000000,  0.335099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.746792080000000,  0.250000000000000,  0.335099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.246792080000000,  0.583333333333333,  0.335099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.746792080000000,  0.583333333333333,  0.335099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.246792080000000,  0.916666666666667,  0.335099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.746792080000000,  0.916666666666667,  0.335099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.246792080000000,  0.250000000000000,  0.835099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.746792080000000,  0.250000000000000,  0.835099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.246792080000000,  0.583333333333333,  0.835099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.746792080000000,  0.583333333333333,  0.835099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 83    coordinates: [  0.246792080000000,  0.916666666666667,  0.835099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 84    coordinates: [  0.746792080000000,  0.916666666666667,  0.835099055000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 85    coordinates: [  0.003207920000000,  0.083333333333333,  0.085099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 86    coordinates: [  0.503207920000000,  0.083333333333333,  0.085099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 87    coordinates: [  0.003207920000000,  0.416666666666667,  0.085099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 88    coordinates: [  0.503207920000000,  0.416666666666667,  0.085099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 89    coordinates: [  0.003207920000000,  0.750000000000000,  0.085099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 90    coordinates: [  0.503207920000000,  0.750000000000000,  0.085099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 91    coordinates: [  0.003207920000000,  0.083333333333333,  0.585099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 92    coordinates: [  0.503207920000000,  0.083333333333333,  0.585099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 93    coordinates: [  0.003207920000000,  0.416666666666667,  0.585099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 94    coordinates: [  0.503207920000000,  0.416666666666667,  0.585099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 95    coordinates: [  0.003207920000000,  0.750000000000000,  0.585099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: I  # 96    coordinates: [  0.503207920000000,  0.750000000000000,  0.585099055000000 ]    mass: 126.904470    reduced_to: 85  - symbol: Cl # 97    coordinates: [  0.323387125000000,  0.083333333333333,  0.473784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 98    coordinates: [  0.823387125000000,  0.083333333333333,  0.473784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 99    coordinates: [  0.323387125000000,  0.416666666666667,  0.473784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 100    coordinates: [  0.823387125000000,  0.416666666666667,  0.473784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 101    coordinates: [  0.323387125000000,  0.750000000000000,  0.473784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 102    coordinates: [  0.823387125000000,  0.750000000000000,  0.473784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 103    coordinates: [  0.323387125000000,  0.083333333333333,  0.973784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 104    coordinates: [  0.823387125000000,  0.083333333333333,  0.973784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 105    coordinates: [  0.323387125000000,  0.416666666666667,  0.973784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 106    coordinates: [  0.823387125000000,  0.416666666666667,  0.973784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 107    coordinates: [  0.323387125000000,  0.750000000000000,  0.973784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 108    coordinates: [  0.823387125000000,  0.750000000000000,  0.973784135000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 109    coordinates: [  0.426612875000000,  0.250000000000000,  0.223784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 110    coordinates: [  0.926612875000000,  0.250000000000000,  0.223784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 111    coordinates: [  0.426612875000000,  0.583333333333333,  0.223784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 112    coordinates: [  0.926612875000000,  0.583333333333333,  0.223784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 113    coordinates: [  0.426612875000000,  0.916666666666667,  0.223784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 114    coordinates: [  0.926612875000000,  0.916666666666667,  0.223784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 115    coordinates: [  0.426612875000000,  0.250000000000000,  0.723784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 116    coordinates: [  0.926612875000000,  0.250000000000000,  0.723784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 117    coordinates: [  0.426612875000000,  0.583333333333333,  0.723784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 118    coordinates: [  0.926612875000000,  0.583333333333333,  0.723784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 119    coordinates: [  0.426612875000000,  0.916666666666667,  0.723784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 120    coordinates: [  0.926612875000000,  0.916666666666667,  0.723784135000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 121    coordinates: [  0.073387125000000,  0.083333333333333,  0.276215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 122    coordinates: [  0.573387125000000,  0.083333333333333,  0.276215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 123    coordinates: [  0.073387125000000,  0.416666666666667,  0.276215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 124    coordinates: [  0.573387125000000,  0.416666666666667,  0.276215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 125    coordinates: [  0.073387125000000,  0.750000000000000,  0.276215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 126    coordinates: [  0.573387125000000,  0.750000000000000,  0.276215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 127    coordinates: [  0.073387125000000,  0.083333333333333,  0.776215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 128    coordinates: [  0.573387125000000,  0.083333333333333,  0.776215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 129    coordinates: [  0.073387125000000,  0.416666666666667,  0.776215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 130    coordinates: [  0.573387125000000,  0.416666666666667,  0.776215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 131    coordinates: [  0.073387125000000,  0.750000000000000,  0.776215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 132    coordinates: [  0.573387125000000,  0.750000000000000,  0.776215865000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 133    coordinates: [  0.176612875000000,  0.250000000000000,  0.026215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 134    coordinates: [  0.676612875000000,  0.250000000000000,  0.026215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 135    coordinates: [  0.176612875000000,  0.583333333333333,  0.026215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 136    coordinates: [  0.676612875000000,  0.583333333333333,  0.026215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 137    coordinates: [  0.176612875000000,  0.916666666666667,  0.026215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 138    coordinates: [  0.676612875000000,  0.916666666666667,  0.026215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 139    coordinates: [  0.176612875000000,  0.250000000000000,  0.526215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 140    coordinates: [  0.676612875000000,  0.250000000000000,  0.526215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 141    coordinates: [  0.176612875000000,  0.583333333333333,  0.526215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 142    coordinates: [  0.676612875000000,  0.583333333333333,  0.526215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 143    coordinates: [  0.176612875000000,  0.916666666666667,  0.526215865000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 144    coordinates: [  0.676612875000000,  0.916666666666667,  0.526215865000000 ]    mass: 35.453000    reduced_to: 133born_effective_charge:- # 1 (Sn)  - [  3.366971720000000,  0.000000000000000, -0.004322790000000 ]  - [  0.000000000000000,  4.843567040000000,  0.000000000000000 ]  - [  0.833599000000000,  0.000000000000000,  3.466364400000000 ]- # 2 (Sn)  - [  3.366971720000000,  0.000000000000000, -0.004322790000000 ]  - [  0.000000000000000,  4.843567040000000,  0.000000000000000 ]  - [  0.833599000000000,  0.000000000000000,  3.466364400000000 ]- # 3 (Sn)  - [  3.366971720000000,  0.000000000000000,  0.004322790000000 ]  - [  0.000000000000000,  4.843567040000000,  0.000000000000000 ]  - [ -0.833599000000000,  0.000000000000000,  3.466364400000000 ]- # 4 (Sn)  - [  3.366971720000000,  0.000000000000000,  0.004322790000000 ]  - [  0.000000000000000,  4.843567040000000,  0.000000000000000 ]  - [ -0.833599000000000,  0.000000000000000,  3.466364400000000 ]- # 5 (I)  - [ -1.532374010000000,  0.000000000000000, -0.800302960000000 ]  - [  0.000000000000000, -2.726267330000000,  0.000000000000000 ]  - [ -0.640494950000000,  0.000000000000000, -1.201248360000000 ]- # 6 (I)  - [ -1.532374010000000,  0.000000000000000,  0.800302960000000 ]  - [  0.000000000000000, -2.726267330000000,  0.000000000000000 ]  - [  0.640494950000000,  0.000000000000000, -1.201248360000000 ]- # 7 (I)  - [ -1.532374010000000,  0.000000000000000,  0.800302960000000 ]  - [  0.000000000000000, -2.726267330000000,  0.000000000000000 ]  - [  0.640494950000000,  0.000000000000000, -1.201248360000000 ]- # 8 (I)  - [ -1.532374010000000,  0.000000000000000, -0.800302960000000 ]  - [  0.000000000000000, -2.726267330000000,  0.000000000000000 ]  - [ -0.640494950000000,  0.000000000000000, -1.201248360000000 ]- # 9 (Cl)  - [ -1.834597710000000,  0.000000000000000, -0.220993310000000 ]  - [  0.000000000000000, -2.117299710000000,  0.000000000000000 ]  - [ -0.861601880000000,  0.000000000000000, -2.265116040000000 ]- # 10 (Cl)  - [ -1.834597710000000,  0.000000000000000,  0.220993310000000 ]  - [  0.000000000000000, -2.117299710000000,  0.000000000000000 ]  - [  0.861601880000000,  0.000000000000000, -2.265116040000000 ]- # 11 (Cl)  - [ -1.834597710000000,  0.000000000000000,  0.220993310000000 ]  - [  0.000000000000000, -2.117299710000000,  0.000000000000000 ]  - [  0.861601880000000,  0.000000000000000, -2.265116040000000 ]- # 12 (Cl)  - [ -1.834597710000000,  0.000000000000000, -0.220993310000000 ]  - [  0.000000000000000, -2.117299710000000,  0.000000000000000 ]  - [ -0.861601880000000,  0.000000000000000, -2.265116040000000 ]dielectric_constant:  - [  7.195578320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.906948209999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.855676810000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0008839000000000, -0.0004836800000000,  0.0001379300000000 ]  - [  -0.0003463300000000,  0.0004844100000000, -0.0012527900000000 ]  - [  -0.0008839000000000,  0.0004836800000000,  0.0001379300000000 ]  - [  -0.0003463300000000, -0.0004844100000000, -0.0012527900000000 ]  - [  -0.0008112100000000,  0.0000000000000000, -0.0001207700000000 ]  - [   0.0001604700000000,  0.0000000000000000, -0.0017177100000000 ]  - [  -0.0008177600000000, -0.0000774000000000, -0.0007126600000000 ]  - [  -0.0004662800000000,  0.0001542600000000, -0.0001697800000000 ]  - [  -0.0008177600000000,  0.0000774000000000, -0.0007126600000000 ]  - [  -0.0004662800000000, -0.0001542600000000, -0.0001697800000000 ]  - [  -0.0007157700000000,  0.0000000000000000, -0.0004593200000000 ]  - [  -0.0003481800000000,  0.0000000000000000, -0.0004769900000000 ]  - [   0.0219957400000000,  0.0000000000000000,  0.0013511000000000 ]  - [  -0.0001650700000000,  0.0000000000000000, -0.0000668900000000 ]  - [   0.0013002000000000,  0.0003372600000000, -0.0001769800000000 ]  - [  -0.0000780700000000, -0.0003347400000000, -0.0001515700000000 ]  - [   0.0013002000000000, -0.0003372600000000, -0.0001769800000000 ]  - [  -0.0000780700000000,  0.0003347400000000, -0.0001515700000000 ]  - [   0.0007053300000000,  0.0000000000000000, -0.0003723600000000 ]  - [   0.0004658600000000,  0.0000000000000000, -0.0005503800000000 ]  - [   0.0007078100000000, -0.0000652600000000, -0.0003472000000000 ]  - [   0.0004615500000000, -0.0000267700000000, -0.0005416700000000 ]  - [   0.0007078100000000,  0.0000652600000000, -0.0003472000000000 ]  - [   0.0004615500000000,  0.0000267700000000, -0.0005416700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0391280700000000,  0.0000000000000000,  0.0004355200000000 ]  - [  -0.0011050900000000,  0.0000000000000000, -0.0009149000000000 ]  - [   0.0033633400000000,  0.0005115200000000, -0.0023130500000000 ]  - [  -0.0007671100000000,  0.0001650800000000, -0.0007875000000000 ]  - 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