# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e448b59-dd99-4777-88ba-7bbe4d3f4109/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 Y2S3 / P2_1/m (11) / materials id 541289](https://mdr.nims.go.jp/datasets/85a04c90-c4d7-4896-87ae-60beff78d6c0)

## 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: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.091776740000000,     0.000000000000000,     0.000490330000000 ] # a  - [     0.000000000000000,     3.979911280000000,     0.000000000000000 ] # b  - [    -2.622759980000000,     0.000000000000000,    17.192128279999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.189533990000000,  0.750000000000000,  0.021378080000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.810466010000000,  0.250000000000000,  0.978621920000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.124273950000000,  0.750000000000000,  0.430151860000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.875726050000000,  0.250000000000000,  0.569848140000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.830650830000000,  0.750000000000000,  0.780808260000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.169349170000000,  0.250000000000000,  0.219191740000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.188262920000000,  0.750000000000000,  0.720510370000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.811737080000000,  0.250000000000000,  0.279489630000000 ]    mass: 88.905850  - symbol: Y  # 9    coordinates: [  0.484772610000000,  0.750000000000000,  0.398120140000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.515227390000000,  0.250000000000000,  0.601879860000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.549693790000000,  0.750000000000000,  0.115099900000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.450306210000000,  0.250000000000000,  0.884900100000000 ]    mass: 88.905850  - symbol: S  # 13    coordinates: [  0.053135250000000,  0.750000000000000,  0.575086620000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.946864750000000,  0.250000000000000,  0.424913380000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.266626190000000,  0.750000000000000,  0.873786540000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.733373810000000,  0.250000000000000,  0.126213460000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.614393280000000,  0.750000000000000,  0.966089290000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.385606720000000,  0.250000000000000,  0.033910710000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.636144740000000,  0.750000000000000,  0.280655730000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.363855260000000,  0.250000000000000,  0.719344270000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.006335270000000,  0.750000000000000,  0.268109700000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.993664730000000,  0.250000000000000,  0.731890300000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.712040190000000,  0.750000000000000,  0.629486630000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.287959810000000,  0.250000000000000,  0.370513370000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.952401290000000,  0.750000000000000,  0.924013210000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.047598710000000,  0.250000000000000,  0.075986790000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.320066000000000,  0.750000000000000,  0.183184710000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.679934000000000,  0.250000000000000,  0.816815290000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.367531120000000,  0.750000000000000,  0.532434210000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.632468880000000,  0.250000000000000,  0.467565790000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.099089844491589,     0.000000000000000,     0.015116736818402 ] # a*  - [     0.000000000000000,     0.251261882400554,     0.000000000000000 ] # b*  - [    -0.000002826102892,     0.000000000000000,     0.058165723959479 ] # c*unit_cell:  lattice:  - [    10.091776740000000,     0.000000000000000,     0.000490330000000 ] # a  - [     0.000000000000000,     3.979911280000000,     0.000000000000000 ] # b  - [    -2.622759980000000,     0.000000000000000,    17.192128279999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.189533990000000,  0.750000000000000,  0.021378080000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.810466010000000,  0.250000000000000,  0.978621920000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.124273950000000,  0.750000000000000,  0.430151860000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.875726050000000,  0.250000000000000,  0.569848140000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.830650830000000,  0.750000000000000,  0.780808260000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.169349170000000,  0.250000000000000,  0.219191740000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.188262920000000,  0.750000000000000,  0.720510370000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.811737080000000,  0.250000000000000,  0.279489630000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.484772610000000,  0.750000000000000,  0.398120140000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.515227390000000,  0.250000000000000,  0.601879860000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.549693790000000,  0.750000000000000,  0.115099900000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.450306210000000,  0.250000000000000,  0.884900100000000 ]    mass: 88.905850    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.053135250000000,  0.750000000000000,  0.575086620000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.946864750000000,  0.250000000000000,  0.424913380000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.266626190000000,  0.750000000000000,  0.873786540000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.733373810000000,  0.250000000000000,  0.126213460000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.614393280000000,  0.750000000000000,  0.966089290000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.385606720000000,  0.250000000000000,  0.033910710000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.636144740000000,  0.750000000000000,  0.280655730000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.363855260000000,  0.250000000000000,  0.719344270000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.006335270000000,  0.750000000000000,  0.268109700000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.993664730000000,  0.250000000000000,  0.731890300000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.712040190000000,  0.750000000000000,  0.629486630000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.287959810000000,  0.250000000000000,  0.370513370000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.952401290000000,  0.750000000000000,  0.924013210000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.047598710000000,  0.250000000000000,  0.075986790000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.320066000000000,  0.750000000000000,  0.183184710000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.679934000000000,  0.250000000000000,  0.816815290000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.367531120000000,  0.750000000000000,  0.532434210000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.632468880000000,  0.250000000000000,  0.467565790000000 ]    mass: 32.065000    reduced_to: 30supercell:  lattice:  - [    10.091776740000000,     0.000000000000000,     0.000490330000000 ] # a  - [     0.000000000000000,    11.939733840000001,     0.000000000000000 ] # b  - [    -2.622759980000000,     0.000000000000000,    17.192128279999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.189533990000000,  0.250000000000000,  0.021378080000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.189533990000000,  0.583333333333333,  0.021378080000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.189533990000000,  0.916666666666667,  0.021378080000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.810466010000000,  0.083333333333333,  0.978621920000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.810466010000000,  0.416666666666667,  0.978621920000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 6    coordinates: [  0.810466010000000,  0.750000000000000,  0.978621920000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 7    coordinates: [  0.124273950000000,  0.250000000000000,  0.430151860000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.124273950000000,  0.583333333333333,  0.430151860000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.124273950000000,  0.916666666666667,  0.430151860000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 10    coordinates: [  0.875726050000000,  0.083333333333333,  0.569848140000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.875726050000000,  0.416666666666667,  0.569848140000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 12    coordinates: [  0.875726050000000,  0.750000000000000,  0.569848140000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 13    coordinates: [  0.830650830000000,  0.250000000000000,  0.780808260000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.830650830000000,  0.583333333333333,  0.780808260000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.830650830000000,  0.916666666666667,  0.780808260000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.169349170000000,  0.083333333333333,  0.219191740000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.169349170000000,  0.416666666666667,  0.219191740000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 18    coordinates: [  0.169349170000000,  0.750000000000000,  0.219191740000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 19    coordinates: [  0.188262920000000,  0.250000000000000,  0.720510370000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.188262920000000,  0.583333333333333,  0.720510370000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.188262920000000,  0.916666666666667,  0.720510370000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 22    coordinates: [  0.811737080000000,  0.083333333333333,  0.279489630000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 23    coordinates: [  0.811737080000000,  0.416666666666667,  0.279489630000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 24    coordinates: [  0.811737080000000,  0.750000000000000,  0.279489630000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 25    coordinates: [  0.484772610000000,  0.250000000000000,  0.398120140000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.484772610000000,  0.583333333333333,  0.398120140000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 27    coordinates: [  0.484772610000000,  0.916666666666667,  0.398120140000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 28    coordinates: [  0.515227390000000,  0.083333333333333,  0.601879860000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.515227390000000,  0.416666666666667,  0.601879860000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 30    coordinates: [  0.515227390000000,  0.750000000000000,  0.601879860000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 31    coordinates: [  0.549693790000000,  0.250000000000000,  0.115099900000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.549693790000000,  0.583333333333333,  0.115099900000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 33    coordinates: [  0.549693790000000,  0.916666666666667,  0.115099900000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 34    coordinates: [  0.450306210000000,  0.083333333333333,  0.884900100000000 ]    mass: 88.905850    reduced_to: 34  - symbol: Y  # 35    coordinates: [  0.450306210000000,  0.416666666666667,  0.884900100000000 ]    mass: 88.905850    reduced_to: 34  - symbol: Y  # 36    coordinates: [  0.450306210000000,  0.750000000000000,  0.884900100000000 ]    mass: 88.905850    reduced_to: 34  - symbol: S  # 37    coordinates: [  0.053135250000000,  0.250000000000000,  0.575086620000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.053135250000000,  0.583333333333333,  0.575086620000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.053135250000000,  0.916666666666667,  0.575086620000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.946864750000000,  0.083333333333333,  0.424913380000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.946864750000000,  0.416666666666667,  0.424913380000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 42    coordinates: [  0.946864750000000,  0.750000000000000,  0.424913380000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 43    coordinates: [  0.266626190000000,  0.250000000000000,  0.873786540000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.266626190000000,  0.583333333333333,  0.873786540000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.266626190000000,  0.916666666666667,  0.873786540000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.733373810000000,  0.083333333333333,  0.126213460000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.733373810000000,  0.416666666666667,  0.126213460000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 48    coordinates: [  0.733373810000000,  0.750000000000000,  0.126213460000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 49    coordinates: [  0.614393280000000,  0.250000000000000,  0.966089290000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.614393280000000,  0.583333333333333,  0.966089290000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.614393280000000,  0.916666666666667,  0.966089290000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.385606720000000,  0.083333333333333,  0.033910710000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.385606720000000,  0.416666666666667,  0.033910710000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 54    coordinates: [  0.385606720000000,  0.750000000000000,  0.033910710000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 55    coordinates: [  0.636144740000000,  0.250000000000000,  0.280655730000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.636144740000000,  0.583333333333333,  0.280655730000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.636144740000000,  0.916666666666667,  0.280655730000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.363855260000000,  0.083333333333333,  0.719344270000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.363855260000000,  0.416666666666667,  0.719344270000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 60    coordinates: [  0.363855260000000,  0.750000000000000,  0.719344270000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 61    coordinates: [  0.006335270000000,  0.250000000000000,  0.268109700000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.006335270000000,  0.583333333333333,  0.268109700000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.006335270000000,  0.916666666666667,  0.268109700000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.993664730000000,  0.083333333333333,  0.731890300000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.993664730000000,  0.416666666666667,  0.731890300000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 66    coordinates: [  0.993664730000000,  0.750000000000000,  0.731890300000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 67    coordinates: [  0.712040190000000,  0.250000000000000,  0.629486630000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.712040190000000,  0.583333333333333,  0.629486630000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 69    coordinates: [  0.712040190000000,  0.916666666666667,  0.629486630000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 70    coordinates: [  0.287959810000000,  0.083333333333333,  0.370513370000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.287959810000000,  0.416666666666667,  0.370513370000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 72    coordinates: [  0.287959810000000,  0.750000000000000,  0.370513370000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 73    coordinates: [  0.952401290000000,  0.250000000000000,  0.924013210000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.952401290000000,  0.583333333333333,  0.924013210000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.952401290000000,  0.916666666666667,  0.924013210000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.047598710000000,  0.083333333333333,  0.075986790000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 77    coordinates: [  0.047598710000000,  0.416666666666667,  0.075986790000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 78    coordinates: [  0.047598710000000,  0.750000000000000,  0.075986790000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 79    coordinates: [  0.320066000000000,  0.250000000000000,  0.183184710000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 80    coordinates: [  0.320066000000000,  0.583333333333333,  0.183184710000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 81    coordinates: [  0.320066000000000,  0.916666666666667,  0.183184710000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 82    coordinates: [  0.679934000000000,  0.083333333333333,  0.816815290000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.679934000000000,  0.416666666666667,  0.816815290000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 84    coordinates: [  0.679934000000000,  0.750000000000000,  0.816815290000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 85    coordinates: [  0.367531120000000,  0.250000000000000,  0.532434210000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.367531120000000,  0.583333333333333,  0.532434210000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 87    coordinates: [  0.367531120000000,  0.916666666666667,  0.532434210000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 88    coordinates: [  0.632468880000000,  0.083333333333333,  0.467565790000000 ]    mass: 32.065000    reduced_to: 88  - symbol: S  # 89    coordinates: [  0.632468880000000,  0.416666666666667,  0.467565790000000 ]    mass: 32.065000    reduced_to: 88  - symbol: S  # 90    coordinates: [  0.632468880000000,  0.750000000000000,  0.467565790000000 ]    mass: 32.065000    reduced_to: 88born_effective_charge:- # 1 (Y)  - [  4.011335000000000,  0.000000000000000, -0.073013490000000 ]  - [  0.000000000000000,  3.601513510000000,  0.000000000000000 ]  - [ -0.049526740000000,  0.000000000000000,  3.170806780000000 ]- # 2 (Y)  - [  4.011335000000000,  0.000000000000000, -0.073013490000000 ]  - [  0.000000000000000,  3.601513510000000,  0.000000000000000 ]  - [ -0.049526740000000,  0.000000000000000,  3.170806780000000 ]- # 3 (Y)  - [  3.975697300000000,  0.000000000000000, -0.087186790000000 ]  - [  0.000000000000000,  3.664523400000000,  0.000000000000000 ]  - [ -0.012318960000000,  0.000000000000000,  3.458098360000000 ]- # 4 (Y)  - [  3.975697300000000,  0.000000000000000, -0.087186790000000 ]  - [  0.000000000000000,  3.664523400000000,  0.000000000000000 ]  - [ -0.012318960000000,  0.000000000000000,  3.458098360000000 ]- # 5 (Y)  - [  3.166955790000000,  0.000000000000000, -0.243169590000000 ]  - [  0.000000000000000,  4.503555720000000,  0.000000000000000 ]  - [ -0.567578780000000,  0.000000000000000,  4.403916750000000 ]- # 6 (Y)  - [  3.166955790000000,  0.000000000000000, -0.243169590000000 ]  - [  0.000000000000000,  4.503555720000000,  0.000000000000000 ]  - [ -0.567578780000000,  0.000000000000000,  4.403916750000000 ]- # 7 (Y)  - [  3.930290620000000,  0.000000000000000,  0.903962350000000 ]  - [  0.000000000000000,  4.267513520000000,  0.000000000000000 ]  - [  0.657267900000000,  0.000000000000000,  4.074383870000000 ]- # 8 (Y)  - [  3.930290620000000,  0.000000000000000,  0.903962350000000 ]  - [  0.000000000000000,  4.267513520000000,  0.000000000000000 ]  - [  0.657267900000000,  0.000000000000000,  4.074383870000000 ]- # 9 (Y)  - [  3.786694380000000,  0.000000000000000, -0.257465920000000 ]  - [  0.000000000000000,  4.355584270000000,  0.000000000000000 ]  - [ -0.120609260000000,  0.000000000000000,  3.853424190000000 ]- # 10 (Y)  - [  3.786694380000000,  0.000000000000000, -0.257465920000000 ]  - [  0.000000000000000,  4.355584270000000,  0.000000000000000 ]  - [ -0.120609260000000,  0.000000000000000,  3.853424190000000 ]- # 11 (Y)  - [  3.881604340000000,  0.000000000000000,  0.051687170000000 ]  - [  0.000000000000000,  3.729135170000000,  0.000000000000000 ]  - [  0.298597200000000,  0.000000000000000,  3.426929230000000 ]- # 12 (Y)  - [  3.881604340000000,  0.000000000000000,  0.051687170000000 ]  - [  0.000000000000000,  3.729135170000000,  0.000000000000000 ]  - [  0.298597200000000,  0.000000000000000,  3.426929230000000 ]- # 13 (S)  - [ -2.275170030000000,  0.000000000000000,  0.061796260000000 ]  - [  0.000000000000000, -2.322920990000000,  0.000000000000000 ]  - [ -0.093699400000000,  0.000000000000000, -2.855401840000000 ]- # 14 (S)  - [ -2.275170030000000,  0.000000000000000,  0.061796260000000 ]  - [  0.000000000000000, -2.322920990000000,  0.000000000000000 ]  - [ -0.093699400000000,  0.000000000000000, -2.855401840000000 ]- # 15 (S)  - [ -2.176567260000000,  0.000000000000000, -0.149626750000000 ]  - [  0.000000000000000, -2.242973790000000,  0.000000000000000 ]  - [ -0.174108190000000,  0.000000000000000, -3.040524440000000 ]- # 16 (S)  - [ -2.176567260000000,  0.000000000000000, -0.149626750000000 ]  - [  0.000000000000000, -2.242973790000000,  0.000000000000000 ]  - [ -0.174108190000000,  0.000000000000000, -3.040524440000000 ]- # 17 (S)  - [ -2.517644880000000,  0.000000000000000, -0.119790920000000 ]  - [  0.000000000000000, -3.009097670000000,  0.000000000000000 ]  - [ -0.178204940000000,  0.000000000000000, -1.966805070000000 ]- # 18 (S)  - [ -2.517644880000000,  0.000000000000000, -0.119790920000000 ]  - [  0.000000000000000, -3.009097670000000,  0.000000000000000 ]  - [ -0.178204940000000,  0.000000000000000, -1.966805070000000 ]- # 19 (S)  - [ -2.613574640000000,  0.000000000000000,  0.505764090000000 ]  - [  0.000000000000000, -2.568276370000000,  0.000000000000000 ]  - [  0.528052070000000,  0.000000000000000, -2.651670660000000 ]- # 20 (S)  - [ -2.613574640000000,  0.000000000000000,  0.505764090000000 ]  - [  0.000000000000000, -2.568276370000000,  0.000000000000000 ]  - [  0.528052070000000,  0.000000000000000, -2.651670660000000 ]- # 21 (S)  - [ -2.739577560000000,  0.000000000000000,  0.212148470000000 ]  - [  0.000000000000000, -3.490467320000000,  0.000000000000000 ]  - [  0.290265710000000,  0.000000000000000, -2.024008660000000 ]- # 22 (S)  - [ -2.739577560000000,  0.000000000000000,  0.212148470000000 ]  - [  0.000000000000000, -3.490467320000000,  0.000000000000000 ]  - [  0.290265710000000,  0.000000000000000, -2.024008660000000 ]- # 23 (S)  - [ -2.663569480000000,  0.000000000000000, -0.205622010000000 ]  - [  0.000000000000000, -3.076687350000000,  0.000000000000000 ]  - [ -0.239866630000000,  0.000000000000000, -2.253386040000000 ]- # 24 (S)  - [ -2.663569480000000,  0.000000000000000, -0.205622010000000 ]  - [  0.000000000000000, -3.076687350000000,  0.000000000000000 ]  - [ -0.239866630000000,  0.000000000000000, -2.253386040000000 ]- # 25 (S)  - [ -2.533717500000000,  0.000000000000000, -0.566321070000000 ]  - [  0.000000000000000, -2.105774150000000,  0.000000000000000 ]  - [ -0.397929320000000,  0.000000000000000, -2.636919410000000 ]- # 26 (S)  - [ -2.533717500000000,  0.000000000000000, -0.566321070000000 ]  - [  0.000000000000000, -2.105774150000000,  0.000000000000000 ]  - [ -0.397929320000000,  0.000000000000000, -2.636919410000000 ]- # 27 (S)  - [ -2.710012660000000,  0.000000000000000,  0.606007130000000 ]  - [  0.000000000000000, -2.712156370000000,  0.000000000000000 ]  - [  0.547077980000000,  0.000000000000000, -2.357549080000000 ]- # 28 (S)  - [ -2.710012660000000,  0.000000000000000,  0.606007130000000 ]  - [  0.000000000000000, -2.712156370000000,  0.000000000000000 ]  - [  0.547077980000000,  0.000000000000000, -2.357549080000000 ]- # 29 (S)  - [ -2.522743440000000,  0.000000000000000, -0.639168970000000 ]  - [  0.000000000000000, -2.593471590000000,  0.000000000000000 ]  - [ -0.487418630000000,  0.000000000000000, -2.601294010000000 ]- # 30 (S)  - [ -2.522743440000000,  0.000000000000000, -0.639168970000000 ]  - [  0.000000000000000, -2.593471590000000,  0.000000000000000 ]  - [ -0.487418630000000,  0.000000000000000, -2.601294010000000 ]dielectric_constant:  - [  7.100111740000000,  0.000000000000000,  0.044145660000000 ]  - [  0.000000000000000,  7.087771710000000,  0.000000000000000 ]  - [  0.044142950000000,  0.000000000000000,  6.951284430000000 ]displacements:- atom:    1  displacement:    [   0.0099999999881965,  0.0000000000000000,  0.0000004858708353 ]  forces:  - [  -0.0900665300000000,  0.0000000000000000, -0.0022461800000000 ]  - [  -0.0088811200000000, -0.0004647700000000,  0.0019430600000000 ]  - [  -0.0088811200000000,  0.0004647700000000,  0.0019430600000000 ]  - [   0.0077909300000000,  0.0039801600000000, -0.0008762500000000 ]  - [   0.0077909300000000, -0.0039801600000000, -0.0008762500000000 ]  - [   0.0020396300000000,  0.0000000000000000, -0.0009268500000000 ]  - [  -0.0004389400000000,  0.0000000000000000,  0.0000315000000000 ]  - [  -0.0005690500000000,  0.0000474500000000,  0.0002530700000000 ]  - [  -0.0005690500000000, -0.0000474500000000,  0.0002530700000000 ]  - [   0.0001439500000000, -0.0000103100000000, -0.0001569100000000 ]  - [   0.0001439500000000,  0.0000103100000000, -0.0001569100000000 ]  - [   0.0003160900000000,  0.0000000000000000, -0.0003738600000000 ]  - [   0.0027491800000000,  0.0000000000000000,  0.0067435100000000 ]  - [   0.0006066100000000, -0.0005384900000000,  0.0004546800000000 ]  - [   0.0006066100000000,  0.0005384900000000,  0.0004546800000000 ]  - 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[   0.0144207800000000,  0.0107946300000000, -0.0038086000000000 ]  - [   0.0144207800000000, -0.0107946300000000, -0.0038086000000000 ]  - [   0.0002054800000000,  0.0000000000000000, -0.0002510800000000 ]  - [   0.0079166100000000,  0.0000000000000000, -0.0012290100000000 ]  - [   0.0016718400000000,  0.0000176700000000, -0.0009999500000000 ]  - [   0.0016718400000000, -0.0000176700000000, -0.0009999500000000 ]  - [  -0.0017889400000000, -0.0012327000000000, -0.0000815000000000 ]  - [  -0.0017889400000000,  0.0012327000000000, -0.0000815000000000 ]  - [  -0.0002526700000000,  0.0000000000000000,  0.0004847100000000 ]  - [  -0.0005158700000000,  0.0000000000000000,  0.0002745800000000 ]  - [  -0.0004992100000000, -0.0000023500000000,  0.0002225300000000 ]  - [  -0.0004992100000000,  0.0000023500000000,  0.0002225300000000 ]  - [   0.0003379700000000, -0.0000441800000000, -0.0002702000000000 ]  - [   0.0003379700000000,  0.0000441800000000, -0.0002702000000000 ]  - [   0.0003903900000000,  0.0000000000000000, -0.0002228200000000 ]- atom:    1  displacement:    [  -0.0099999999881965,  0.0000000000000000, -0.0000004858708353 ]  forces:  - [   0.0899348100000000,  0.0000000000000000,  0.0028425400000000 ]  - [   0.0084860000000000,  0.0004413900000000, -0.0015232800000000 ]  - [   0.0084860000000000, -0.0004413900000000, -0.0015232800000000 ]  - [  -0.0074428000000000, -0.0040240500000000,  0.0004636800000000 ]  - [  -0.0074428000000000,  0.0040240500000000,  0.0004636800000000 ]  - [  -0.0016587000000000,  0.0000000000000000,  0.0005122800000000 ]  - [  -0.0002155700000000,  0.0000000000000000,  0.0008457400000000 ]  - [  -0.0000866600000000, -0.0000502500000000,  0.0006234900000000 ]  - [  -0.0000866600000000,  0.0000502500000000,  0.0006234900000000 ]  - [   0.0005126300000000,  0.0000111600000000, -0.0007274500000000 ]  - [   0.0005126300000000, -0.0000111600000000, -0.0007274500000000 ]  - [   0.0003406500000000,  0.0000000000000000, -0.0005077100000000 ]  - [  -0.0013498800000000,  0.0000000000000000, -0.0079461200000000 ]  - [   0.0008164800000000,  0.0005419400000000, -0.0016102000000000 ]  - [   0.0008164800000000, -0.0005419400000000, -0.0016102000000000 ]  - [   0.0040235200000000,  0.0017245400000000,  0.0066939500000000 ]  - [   0.0040235200000000, -0.0017245400000000,  0.0066939500000000 ]  - [  -0.0000856800000000,  0.0000000000000000,  0.0009188200000000 ]  - [   0.0013493600000000,  0.0000000000000000,  0.0034320400000000 ]  - [   0.0002519200000000, -0.0000862000000000,  0.0005035200000000 ]  - [   0.0002519200000000,  0.0000862000000000,  0.0005035200000000 ]  - [   0.0001008200000000, -0.0001322700000000,  0.0000204200000000 ]  - [   0.0001008200000000,  0.0001322700000000,  0.0000204200000000 ]  - [   0.0001826700000000,  0.0000000000000000, -0.0002355400000000 ]  - [  -0.0016184000000000,  0.0000000000000000,  0.0004560600000000 ]  - [  -0.0013914900000000,  0.0000164600000000,  0.0011584000000000 ]  - [  -0.0013914900000000, -0.0000164600000000,  0.0011584000000000 ]  - [   0.0005356400000000, -0.0002508000000000, -0.0011540200000000 ]  - [   0.0005356400000000,  0.0002508000000000, -0.0011540200000000 ]  - [   0.0010506700000000,  0.0000000000000000, -0.0012270800000000 ]  - 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