# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4ae6d4b-736d-4a28-a612-169f8ad9b6b1/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 In4Bi2S9 / P2_1/m (11) / materials id 27195](https://mdr.nims.go.jp/datasets/93cd40e3-a321-45d7-a046-087a0fdbab9e)

## 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:  - [    10.992201189999999,     0.000000000000000,    -0.040632360000000 ] # a  - [     0.000000000000000,     3.927844770000000,     0.000000000000000 ] # b  - [    -1.243468880000000,     0.000000000000000,    15.963348730000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.509299700000000,  0.750000000000000,  0.402433990000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.730515830000000,  0.750000000000000,  0.078410420000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.490700300000000,  0.250000000000000,  0.597566010000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.269484170000000,  0.250000000000000,  0.921589580000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.472388700000000,  0.250000000000000,  0.205039600000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.139505410000000,  0.750000000000000,  0.682854700000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.860494590000000,  0.250000000000000,  0.317145300000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.527611300000000,  0.750000000000000,  0.794960400000000 ]    mass: 114.818000  - symbol: Bi # 9    coordinates: [  0.859303050000000,  0.250000000000000,  0.573569860000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.097579780000000,  0.750000000000000,  0.105943210000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.140696950000000,  0.750000000000000,  0.426430140000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.902420220000000,  0.250000000000000,  0.894056790000000 ]    mass: 208.980400  - symbol: S  # 13    coordinates: [  0.629284910000000,  0.750000000000000,  0.545198770000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.902922750000000,  0.750000000000000,  0.687278760000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.370715090000000,  0.250000000000000,  0.454801230000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.582573190000000,  0.250000000000000,  0.078103600000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.101575730000000,  0.250000000000000,  0.564850300000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.911849420000000,  0.250000000000000,  0.057860460000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.630031290000000,  0.250000000000000,  0.336094850000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.143366950000000,  0.250000000000000,  0.783935840000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.367260940000000,  0.750000000000000,  0.260249460000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.417426810000000,  0.750000000000000,  0.921896400000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.856633050000000,  0.750000000000000,  0.216064160000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.088150580000000,  0.750000000000000,  0.942139540000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.734558940000000,  0.750000000000000,  0.917700220000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.632739060000000,  0.250000000000000,  0.739750540000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.097077250000000,  0.250000000000000,  0.312721240000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.369968710000000,  0.750000000000000,  0.663905150000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.898424270000000,  0.750000000000000,  0.435149700000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.265441060000000,  0.250000000000000,  0.082299780000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.090999791869496,     0.000000000000000,     0.007088450624620 ] # a*  - [     0.000000000000000,     0.254592545926910,     0.000000000000000 ] # b*  - [     0.000231626607030,     0.000000000000000,     0.062661540344463 ] # c*unit_cell:  lattice:  - [    10.992201189999999,     0.000000000000000,    -0.040632360000000 ] # a  - [     0.000000000000000,     3.927844770000000,     0.000000000000000 ] # b  - [    -1.243468880000000,     0.000000000000000,    15.963348730000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.509299700000000,  0.750000000000000,  0.402433990000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.730515830000000,  0.750000000000000,  0.078410420000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.490700300000000,  0.250000000000000,  0.597566010000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.269484170000000,  0.250000000000000,  0.921589580000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.472388700000000,  0.250000000000000,  0.205039600000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.139505410000000,  0.750000000000000,  0.682854700000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.860494590000000,  0.250000000000000,  0.317145300000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.527611300000000,  0.750000000000000,  0.794960400000000 ]    mass: 114.818000    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.859303050000000,  0.250000000000000,  0.573569860000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.097579780000000,  0.750000000000000,  0.105943210000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.140696950000000,  0.750000000000000,  0.426430140000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.902420220000000,  0.250000000000000,  0.894056790000000 ]    mass: 208.980400    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.629284910000000,  0.750000000000000,  0.545198770000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.902922750000000,  0.750000000000000,  0.687278760000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.370715090000000,  0.250000000000000,  0.454801230000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.582573190000000,  0.250000000000000,  0.078103600000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.101575730000000,  0.250000000000000,  0.564850300000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.911849420000000,  0.250000000000000,  0.057860460000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.630031290000000,  0.250000000000000,  0.336094850000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.143366950000000,  0.250000000000000,  0.783935840000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.367260940000000,  0.750000000000000,  0.260249460000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.417426810000000,  0.750000000000000,  0.921896400000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.856633050000000,  0.750000000000000,  0.216064160000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.088150580000000,  0.750000000000000,  0.942139540000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.734558940000000,  0.750000000000000,  0.917700220000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.632739060000000,  0.250000000000000,  0.739750540000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.097077250000000,  0.250000000000000,  0.312721240000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.369968710000000,  0.750000000000000,  0.663905150000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.898424270000000,  0.750000000000000,  0.435149700000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.265441060000000,  0.250000000000000,  0.082299780000000 ]    mass: 32.065000    reduced_to: 30supercell:  lattice:  - [    10.992201189999999,     0.000000000000000,    -0.040632360000000 ] # a  - [     0.000000000000000,    11.783534310000000,     0.000000000000000 ] # b  - [    -1.243468880000000,     0.000000000000000,    15.963348730000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.509299700000000,  0.250000000000000,  0.402433990000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.509299700000000,  0.583333333333333,  0.402433990000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.509299700000000,  0.916666666666667,  0.402433990000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.730515830000000,  0.250000000000000,  0.078410420000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.730515830000000,  0.583333333333333,  0.078410420000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 6    coordinates: [  0.730515830000000,  0.916666666666667,  0.078410420000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 7    coordinates: [  0.490700300000000,  0.083333333333333,  0.597566010000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.490700300000000,  0.416666666666667,  0.597566010000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 9    coordinates: [  0.490700300000000,  0.750000000000000,  0.597566010000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 10    coordinates: [  0.269484170000000,  0.083333333333333,  0.921589580000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.269484170000000,  0.416666666666667,  0.921589580000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 12    coordinates: [  0.269484170000000,  0.750000000000000,  0.921589580000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 13    coordinates: [  0.472388700000000,  0.083333333333333,  0.205039600000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.472388700000000,  0.416666666666667,  0.205039600000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 15    coordinates: [  0.472388700000000,  0.750000000000000,  0.205039600000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 16    coordinates: [  0.139505410000000,  0.250000000000000,  0.682854700000000 ]    mass: 114.818000    reduced_to: 16  - symbol: In # 17    coordinates: [  0.139505410000000,  0.583333333333333,  0.682854700000000 ]    mass: 114.818000    reduced_to: 16  - symbol: In # 18    coordinates: [  0.139505410000000,  0.916666666666667,  0.682854700000000 ]    mass: 114.818000    reduced_to: 16  - symbol: In # 19    coordinates: [  0.860494590000000,  0.083333333333333,  0.317145300000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.860494590000000,  0.416666666666667,  0.317145300000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 21    coordinates: [  0.860494590000000,  0.750000000000000,  0.317145300000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 22    coordinates: [  0.527611300000000,  0.250000000000000,  0.794960400000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.527611300000000,  0.583333333333333,  0.794960400000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 24    coordinates: [  0.527611300000000,  0.916666666666667,  0.794960400000000 ]    mass: 114.818000    reduced_to: 22  - symbol: Bi # 25    coordinates: [  0.859303050000000,  0.083333333333333,  0.573569860000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.859303050000000,  0.416666666666667,  0.573569860000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.859303050000000,  0.750000000000000,  0.573569860000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.097579780000000,  0.250000000000000,  0.105943210000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.097579780000000,  0.583333333333333,  0.105943210000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 30    coordinates: [  0.097579780000000,  0.916666666666667,  0.105943210000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 31    coordinates: [  0.140696950000000,  0.250000000000000,  0.426430140000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.140696950000000,  0.583333333333333,  0.426430140000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 33    coordinates: [  0.140696950000000,  0.916666666666667,  0.426430140000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 34    coordinates: [  0.902420220000000,  0.083333333333333,  0.894056790000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 35    coordinates: [  0.902420220000000,  0.416666666666667,  0.894056790000000 ]    mass: 208.980400    reduced_to: 34  - symbol: Bi # 36    coordinates: [  0.902420220000000,  0.750000000000000,  0.894056790000000 ]    mass: 208.980400    reduced_to: 34  - symbol: S  # 37    coordinates: [  0.629284910000000,  0.250000000000000,  0.545198770000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.629284910000000,  0.583333333333333,  0.545198770000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.629284910000000,  0.916666666666667,  0.545198770000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.902922750000000,  0.250000000000000,  0.687278760000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.902922750000000,  0.583333333333333,  0.687278760000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 42    coordinates: [  0.902922750000000,  0.916666666666667,  0.687278760000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 43    coordinates: [  0.370715090000000,  0.083333333333333,  0.454801230000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.370715090000000,  0.416666666666667,  0.454801230000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.370715090000000,  0.750000000000000,  0.454801230000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.582573190000000,  0.083333333333333,  0.078103600000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.582573190000000,  0.416666666666667,  0.078103600000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 48    coordinates: [  0.582573190000000,  0.750000000000000,  0.078103600000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 49    coordinates: [  0.101575730000000,  0.083333333333333,  0.564850300000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.101575730000000,  0.416666666666667,  0.564850300000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.101575730000000,  0.750000000000000,  0.564850300000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.911849420000000,  0.083333333333333,  0.057860460000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.911849420000000,  0.416666666666667,  0.057860460000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 54    coordinates: [  0.911849420000000,  0.750000000000000,  0.057860460000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 55    coordinates: [  0.630031290000000,  0.083333333333333,  0.336094850000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.630031290000000,  0.416666666666667,  0.336094850000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.630031290000000,  0.750000000000000,  0.336094850000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.143366950000000,  0.083333333333333,  0.783935840000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.143366950000000,  0.416666666666667,  0.783935840000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 60    coordinates: [  0.143366950000000,  0.750000000000000,  0.783935840000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 61    coordinates: [  0.367260940000000,  0.250000000000000,  0.260249460000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.367260940000000,  0.583333333333333,  0.260249460000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.367260940000000,  0.916666666666667,  0.260249460000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.417426810000000,  0.250000000000000,  0.921896400000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.417426810000000,  0.583333333333333,  0.921896400000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 66    coordinates: [  0.417426810000000,  0.916666666666667,  0.921896400000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 67    coordinates: [  0.856633050000000,  0.250000000000000,  0.216064160000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.856633050000000,  0.583333333333333,  0.216064160000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 69    coordinates: [  0.856633050000000,  0.916666666666667,  0.216064160000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 70    coordinates: [  0.088150580000000,  0.250000000000000,  0.942139540000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.088150580000000,  0.583333333333333,  0.942139540000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 72    coordinates: [  0.088150580000000,  0.916666666666667,  0.942139540000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 73    coordinates: [  0.734558940000000,  0.250000000000000,  0.917700220000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.734558940000000,  0.583333333333333,  0.917700220000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.734558940000000,  0.916666666666667,  0.917700220000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.632739060000000,  0.083333333333333,  0.739750540000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 77    coordinates: [  0.632739060000000,  0.416666666666667,  0.739750540000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 78    coordinates: [  0.632739060000000,  0.750000000000000,  0.739750540000000 ]    mass: 32.065000    reduced_to: 76  - symbol: S  # 79    coordinates: [  0.097077250000000,  0.083333333333333,  0.312721240000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 80    coordinates: [  0.097077250000000,  0.416666666666667,  0.312721240000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 81    coordinates: [  0.097077250000000,  0.750000000000000,  0.312721240000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 82    coordinates: [  0.369968710000000,  0.250000000000000,  0.663905150000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.369968710000000,  0.583333333333333,  0.663905150000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 84    coordinates: [  0.369968710000000,  0.916666666666667,  0.663905150000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 85    coordinates: [  0.898424270000000,  0.250000000000000,  0.435149700000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.898424270000000,  0.583333333333333,  0.435149700000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 87    coordinates: [  0.898424270000000,  0.916666666666667,  0.435149700000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 88    coordinates: [  0.265441060000000,  0.083333333333333,  0.082299780000000 ]    mass: 32.065000    reduced_to: 88  - symbol: S  # 89    coordinates: [  0.265441060000000,  0.416666666666667,  0.082299780000000 ]    mass: 32.065000    reduced_to: 88  - symbol: S  # 90    coordinates: [  0.265441060000000,  0.750000000000000,  0.082299780000000 ]    mass: 32.065000    reduced_to: 88born_effective_charge:- # 1 (In)  - [  3.340308000000000,  0.000000000000000, -0.336918420000000 ]  - [  0.000000000000000,  4.237580430000000,  0.000000000000000 ]  - [  0.047772890000000,  0.000000000000000,  3.727994030000000 ]- # 2 (In)  - [  3.792806860000000,  0.000000000000000, -0.348018010000000 ]  - [  0.000000000000000,  4.090639450000000,  0.000000000000000 ]  - [ -0.549975660000000,  0.000000000000000,  3.455182050000000 ]- # 3 (In)  - [  3.340308000000000,  0.000000000000000, -0.336918420000000 ]  - [  0.000000000000000,  4.237580430000000,  0.000000000000000 ]  - [  0.047772890000000,  0.000000000000000,  3.727994030000000 ]- # 4 (In)  - [  3.792806860000000,  0.000000000000000, -0.348018010000000 ]  - [  0.000000000000000,  4.090639450000000,  0.000000000000000 ]  - [ -0.549975660000000,  0.000000000000000,  3.455182050000000 ]- # 5 (In)  - [  3.735660930000000,  0.000000000000000,  0.510678590000000 ]  - [  0.000000000000000,  2.787149090000000,  0.000000000000000 ]  - [  0.739103670000000,  0.000000000000000,  3.630526320000000 ]- # 6 (In)  - [  3.761940780000000,  0.000000000000000,  0.323283860000000 ]  - [  0.000000000000000,  4.481719410000000,  0.000000000000000 ]  - [  0.832362640000000,  0.000000000000000,  3.858831100000000 ]- # 7 (In)  - [  3.761940780000000,  0.000000000000000,  0.323283860000000 ]  - [  0.000000000000000,  4.481719410000000,  0.000000000000000 ]  - [  0.832362640000000,  0.000000000000000,  3.858831100000000 ]- # 8 (In)  - [  3.735660930000000,  0.000000000000000,  0.510678590000000 ]  - [  0.000000000000000,  2.787149090000000,  0.000000000000000 ]  - [  0.739103670000000,  0.000000000000000,  3.630526320000000 ]- # 9 (Bi)  - [  4.483672770000000,  0.000000000000000, -0.095252050000000 ]  - [  0.000000000000000,  6.529350080000000,  0.000000000000000 ]  - [ -0.294013940000000,  0.000000000000000,  3.078998560000000 ]- # 10 (Bi)  - [  4.146386670000000,  0.000000000000000,  0.124669370000000 ]  - [  0.000000000000000,  5.888849350000000,  0.000000000000000 ]  - [ -0.264597370000000,  0.000000000000000,  3.718681960000000 ]- # 11 (Bi)  - [  4.483672770000000,  0.000000000000000, -0.095252050000000 ]  - [  0.000000000000000,  6.529350080000000,  0.000000000000000 ]  - [ -0.294013940000000,  0.000000000000000,  3.078998560000000 ]- # 12 (Bi)  - [  4.146386670000000,  0.000000000000000,  0.124669370000000 ]  - [  0.000000000000000,  5.888849350000000,  0.000000000000000 ]  - [ -0.264597370000000,  0.000000000000000,  3.718681960000000 ]- # 13 (S)  - [ -3.473492840000000,  0.000000000000000, -0.139138880000000 ]  - [  0.000000000000000, -3.291158580000000,  0.000000000000000 ]  - [ -0.012342280000000,  0.000000000000000, -2.197889060000000 ]- # 14 (S)  - [ -1.383193900000000,  0.000000000000000, -0.184259780000000 ]  - [  0.000000000000000, -4.172299290000000,  0.000000000000000 ]  - [ -0.403949360000000,  0.000000000000000, -2.472618700000000 ]- # 15 (S)  - [ -3.473492840000000,  0.000000000000000, -0.139138880000000 ]  - [  0.000000000000000, -3.291158580000000,  0.000000000000000 ]  - [ -0.012342280000000,  0.000000000000000, -2.197889060000000 ]- # 16 (S)  - [ -2.712428440000000,  0.000000000000000,  0.947617450000000 ]  - [  0.000000000000000, -2.175188110000000,  0.000000000000000 ]  - [  0.517576410000000,  0.000000000000000, -1.707283060000000 ]- # 17 (S)  - [ -2.730316740000000,  0.000000000000000, -0.037159950000000 ]  - [  0.000000000000000, -3.832615180000000,  0.000000000000000 ]  - [  0.113263460000000,  0.000000000000000, -2.769991030000000 ]- # 18 (S)  - [ -2.884823790000000,  0.000000000000000, -0.365884790000000 ]  - [  0.000000000000000, -3.557085910000000,  0.000000000000000 ]  - [  0.255403800000000,  0.000000000000000, -2.345942940000000 ]- # 19 (S)  - [ -3.270737780000000,  0.000000000000000,  0.037063990000000 ]  - [  0.000000000000000, -2.201234170000000,  0.000000000000000 ]  - [ -0.113769950000000,  0.000000000000000, -2.241811620000000 ]- # 20 (S)  - [ -1.977678450000000,  0.000000000000000,  0.144109650000000 ]  - [  0.000000000000000, -2.552080450000000,  0.000000000000000 ]  - [ -0.146749670000000,  0.000000000000000, -3.324972390000000 ]- # 21 (S)  - [ -1.825121370000000,  0.000000000000000, -0.390554180000000 ]  - [  0.000000000000000, -2.597036120000000,  0.000000000000000 ]  - [ -0.486618890000000,  0.000000000000000, -2.437697980000000 ]- # 22 (S)  - [ -2.712428440000000,  0.000000000000000,  0.947617450000000 ]  - [  0.000000000000000, -2.175188110000000,  0.000000000000000 ]  - [  0.517576410000000,  0.000000000000000, -1.707283060000000 ]- # 23 (S)  - [ -1.977678450000000,  0.000000000000000,  0.144109650000000 ]  - [  0.000000000000000, -2.552080450000000,  0.000000000000000 ]  - [ -0.146749670000000,  0.000000000000000, -3.324972390000000 ]- # 24 (S)  - [ -2.884823790000000,  0.000000000000000, -0.365884790000000 ]  - [  0.000000000000000, -3.557085910000000,  0.000000000000000 ]  - [  0.255403800000000,  0.000000000000000, -2.345942940000000 ]- # 25 (S)  - [ -3.002982650000000,  0.000000000000000, -0.190236820000000 ]  - [  0.000000000000000, -3.636589970000000,  0.000000000000000 ]  - [ -0.233465700000000,  0.000000000000000, -1.972007220000000 ]- # 26 (S)  - [ -1.825121370000000,  0.000000000000000, -0.390554180000000 ]  - [  0.000000000000000, -2.597036120000000,  0.000000000000000 ]  - [ -0.486618890000000,  0.000000000000000, -2.437697980000000 ]- # 27 (S)  - [ -1.383193900000000,  0.000000000000000, -0.184259780000000 ]  - [  0.000000000000000, -4.172299290000000,  0.000000000000000 ]  - [ -0.403949360000000,  0.000000000000000, -2.472618700000000 ]- # 28 (S)  - [ -3.270737780000000,  0.000000000000000,  0.037063990000000 ]  - [  0.000000000000000, -2.201234170000000,  0.000000000000000 ]  - [ -0.113769950000000,  0.000000000000000, -2.241811620000000 ]- # 29 (S)  - [ -2.730316740000000,  0.000000000000000, -0.037159950000000 ]  - [  0.000000000000000, -3.832615180000000,  0.000000000000000 ]  - [  0.113263460000000,  0.000000000000000, -2.769991030000000 ]- # 30 (S)  - [ -3.002982650000000,  0.000000000000000, -0.190236820000000 ]  - [  0.000000000000000, -3.636589970000000,  0.000000000000000 ]  - [ -0.233465700000000,  0.000000000000000, -1.972007220000000 ]dielectric_constant:  - [  9.808650900000000,  0.000000000000000,  0.010085060000000 ]  - [  0.000000000000000, 11.157363760000001,  0.000000000000000 ]  - [  0.010089640000000,  0.000000000000000,  9.047150739999999 ]displacements:- atom:    1  displacement:    [   0.0099999316811871,  0.0000000000000000, -0.0000369644638978 ]  forces:  - [  -0.0522513800000000,  0.0000000000000000, -0.0110042100000000 ]  - [  -0.0074343100000000,  0.0003427400000000,  0.0025759400000000 ]  - [  -0.0074343100000000, -0.0003427400000000,  0.0025759400000000 ]  - [  -0.0024649400000000,  0.0000000000000000,  0.0001175600000000 ]  - [  -0.0025215700000000,  0.0000732100000000,  0.0000486600000000 ]  - [  -0.0025215700000000, -0.0000732100000000,  0.0000486600000000 ]  - [  -0.0069375400000000, -0.0030376700000000, -0.0012618700000000 ]  - [  -0.0069375400000000,  0.0030376700000000, -0.0012618700000000 ]  - [  -0.0019191600000000,  0.0000000000000000,  0.0022375500000000 ]  - [   0.0024859300000000,  0.0000051700000000, -0.0003002100000000 ]  - [   0.0024859300000000, -0.0000051700000000, -0.0003002100000000 ]  - [   0.0026006000000000,  0.0000000000000000, -0.0008688700000000 ]  - [  -0.0086483300000000,  0.0046443000000000, -0.0015965100000000 ]  - [  -0.0086483300000000, -0.0046443000000000, -0.0015965100000000 ]  - [  -0.0026397600000000,  0.0000000000000000,  0.0005992100000000 ]  - 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[   0.0117838400000000,  0.0000000000000000,  0.0097536800000000 ]  - [   0.0018109300000000, -0.0000831800000000, -0.0006255100000000 ]  - [   0.0018109300000000,  0.0000831800000000, -0.0006255100000000 ]  - [  -0.0016137800000000,  0.0000000000000000, -0.0005351800000000 ]  - [  -0.0016840900000000, -0.0000850500000000, -0.0004399500000000 ]  - [  -0.0016840900000000,  0.0000850500000000, -0.0004399500000000 ]  - [  -0.0011956700000000,  0.0000000000000000,  0.0022206700000000 ]  - [  -0.0013840600000000, -0.0005933800000000,  0.0021815800000000 ]  - [  -0.0013840600000000,  0.0005933800000000,  0.0021815800000000 ]  - [  -0.0023334300000000,  0.0000000000000000, -0.0034258300000000 ]  - [  -0.0024519300000000,  0.0002157600000000, -0.0032695100000000 ]  - [  -0.0024519300000000, -0.0002157600000000, -0.0032695100000000 ]  - [   0.0016357300000000,  0.0000000000000000, -0.0024468000000000 ]  - [   0.0016308800000000, -0.0001025600000000, -0.0025664600000000 ]  - [   0.0016308800000000,  0.0001025600000000, -0.0025664600000000 ]  - [   0.0009261500000000,  0.0008133900000000, -0.0006088400000000 ]  - [   0.0009261500000000, -0.0008133900000000, -0.0006088400000000 ]  - [   0.0008237500000000,  0.0000000000000000,  0.0003643400000000 ]  - [   0.0034816600000000, -0.0001100900000000,  0.0018409800000000 ]  - [   0.0034816600000000,  0.0001100900000000,  0.0018409800000000 ]  - [   0.0037861500000000,  0.0000000000000000,  0.0011041900000000 ]  - [   0.0018009200000000,  0.0000000000000000, -0.0004143400000000 ]  - [   0.0003304800000000,  0.0005684400000000, -0.0000143500000000 ]  - [   0.0003304800000000, -0.0005684400000000, -0.0000143500000000 ]  - [  -0.0090091800000000,  0.0000000000000000,  0.0055356400000000 ]  - [  -0.0078552800000000, -0.0003383900000000,  0.0056702800000000 ]  - [  -0.0078552800000000,  0.0003383900000000,  0.0056702800000000 ]  - [  -0.0025452900000000, -0.0004892800000000,  0.0015631300000000 ]  - [  -0.0025452900000000,  0.0004892800000000,  0.0015631300000000 ]  - [  -0.0019779800000000,  0.0000000000000000,  0.0023957500000000 ]- atom:    1  displacement:    [  -0.0099999316811871,  0.0000000000000000,  0.0000369644638978 ]  forces:  - [   0.0540810500000000,  0.0000000000000000,  0.0059600500000000 ]  - [   0.0089284800000000, -0.0002096600000000, -0.0076708400000000 ]  - [   0.0089284800000000,  0.0002096600000000, -0.0076708400000000 ]  - [  -0.0027398100000000,  0.0000000000000000,  0.0011984600000000 ]  - [  -0.0026745500000000,  0.0000437600000000,  0.0012561300000000 ]  - [  -0.0026745500000000, -0.0000437600000000,  0.0012561300000000 ]  - [   0.0054617300000000,  0.0031738900000000,  0.0063505700000000 ]  - [   0.0054617300000000, -0.0031738900000000,  0.0063505700000000 ]  - [   0.0004411300000000,  0.0000000000000000,  0.0028299100000000 ]  - [   0.0027111700000000,  0.0001102300000000, -0.0010019500000000 ]  - [   0.0027111700000000, -0.0001102300000000, -0.0010019500000000 ]  - [   0.0026035700000000,  0.0000000000000000, -0.0004502900000000 ]  - [   0.0050593900000000, -0.0044665100000000,  0.0040816300000000 ]  - [   0.0050593900000000,  0.0044665100000000,  0.0040816300000000 ]  - [  -0.0008571400000000,  0.0000000000000000,  0.0019101000000000 ]  - [  -0.0005734400000000,  0.0000000000000000,  0.0019455800000000 ]  - [  -0.0009345000000000, -0.0000617900000000,  0.0019413100000000 ]  - [  -0.0009345000000000,  0.0000617900000000,  0.0019413100000000 ]  - [  -0.0048374200000000,  0.0003194400000000, -0.0017816000000000 ]  - [  -0.0048374200000000, -0.0003194400000000, -0.0017816000000000 ]  - [  -0.0007192100000000,  0.0000000000000000, -0.0022567500000000 ]  - [   0.0026084200000000,  0.0000000000000000, -0.0014037300000000 ]  - [   0.0026768400000000, -0.0005769100000000, -0.0007786200000000 ]  - [   0.0026768400000000,  0.0005769100000000, -0.0007786200000000 ]  - [  -0.0044590600000000,  0.0015842500000000, -0.0003464200000000 ]  - [  -0.0044590600000000, -0.0015842500000000, -0.0003464200000000 ]  - [  -0.0020956600000000,  0.0000000000000000,  0.0004766700000000 ]  - [  -0.0025839600000000,  0.0000000000000000,  0.0020726000000000 ]  - [  -0.0014455700000000,  0.0004435100000000,  0.0030747500000000 ]  - [  -0.0014455700000000, -0.0004435100000000,  0.0030747500000000 ]  - [  -0.0062423600000000,  0.0000000000000000, -0.0001831300000000 ]  - [  -0.0011557400000000,  0.0016490700000000, -0.0014398800000000 ]  - [  -0.0011557400000000, -0.0016490700000000, -0.0014398800000000 ]  - [   0.0003923900000000,  0.0000339000000000, -0.0027418300000000 ]  - [   0.0003923900000000, -0.0000339000000000, -0.0027418300000000 ]  - [   0.0003357200000000,  0.0000000000000000, -0.0024835200000000 ]  - [  -0.0080554600000000,  0.0000000000000000, -0.0159854000000000 ]  - [   0.0027957200000000,  0.0000442700000000, -0.0003293600000000 ]  - [   0.0027957200000000, -0.0000442700000000, -0.0003293600000000 ]  - [  -0.0034116700000000,  0.0000000000000000, -0.0022397000000000 ]  - [  -0.0039532900000000,  0.0003074800000000, -0.0020891300000000 ]  - [  -0.0039532900000000, -0.0003074800000000, -0.0020891300000000 ]  - [  -0.0158840300000000, -0.0067878900000000,  0.0038444700000000 ]  - [  -0.0158840300000000,  0.0067878900000000,  0.0038444700000000 ]  - [  -0.0049098800000000,  0.0000000000000000,  0.0008695300000000 ]  - 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