# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/709ba5a6-43a5-46b5-b283-7456397b5487/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 GaS / P6_3/mmc (194) / materials id 2507](https://mdr.nims.go.jp/datasets/b5d547e1-5331-4b4c-99ad-6001d343f18b)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.564005390000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.782002690000000,     3.086519190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.920842280000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.105372890000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.605372890000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.894627110000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.394627110000000 ]    mass: 32.065000  - symbol: Ga # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.673616700000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.173616700000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.326383300000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.826383300000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.280583189578173,     0.161994780468896,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.323989561846852,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.062810747221346 ] # c*unit_cell:  lattice:  - [     3.564005390000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.782002690000000,     3.086519190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.920842280000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 8supercell:  lattice:  - [    14.256021560000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.128010760000000,    12.346076760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.920842280000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.105372890000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 17    coordinates: [  0.166666667500000,  0.083333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.416666667500000,  0.083333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.666666667500000,  0.083333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.916666667500000,  0.083333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.166666667500000,  0.333333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.416666667500000,  0.333333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.666666667500000,  0.333333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.916666667500000,  0.333333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.166666667500000,  0.583333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.416666667500000,  0.583333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 27    coordinates: [  0.666666667500000,  0.583333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 28    coordinates: [  0.916666667500000,  0.583333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 29    coordinates: [  0.166666667500000,  0.833333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 30    coordinates: [  0.416666667500000,  0.833333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 31    coordinates: [  0.666666667500000,  0.833333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 32    coordinates: [  0.916666667500000,  0.833333332500000,  0.605372890000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 33    coordinates: [  0.166666667500000,  0.083333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.416666667500000,  0.083333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.666666667500000,  0.083333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.916666667500000,  0.083333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.166666667500000,  0.333333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.416666667500000,  0.333333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.666666667500000,  0.333333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.916666667500000,  0.333333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.166666667500000,  0.583333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 42    coordinates: [  0.416666667500000,  0.583333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 43    coordinates: [  0.666666667500000,  0.583333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 44    coordinates: [  0.916666667500000,  0.583333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 45    coordinates: [  0.166666667500000,  0.833333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 46    coordinates: [  0.416666667500000,  0.833333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 47    coordinates: [  0.666666667500000,  0.833333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 48    coordinates: [  0.916666667500000,  0.833333332500000,  0.894627110000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 49    coordinates: [  0.083333332500000,  0.166666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.333333332500000,  0.166666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.583333332500000,  0.166666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.833333332500000,  0.166666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.083333332500000,  0.416666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.333333332500000,  0.416666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.583333332500000,  0.416666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 56    coordinates: [  0.833333332500000,  0.416666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 57    coordinates: [  0.083333332500000,  0.666666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 58    coordinates: [  0.333333332500000,  0.666666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 59    coordinates: [  0.583333332500000,  0.666666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 60    coordinates: [  0.833333332500000,  0.666666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 61    coordinates: [  0.083333332500000,  0.916666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 62    coordinates: [  0.333333332500000,  0.916666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 63    coordinates: [  0.583333332500000,  0.916666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 64    coordinates: [  0.833333332500000,  0.916666667500000,  0.394627110000000 ]    mass: 32.065000    reduced_to: 49  - symbol: Ga # 65    coordinates: [  0.083333332500000,  0.166666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 66    coordinates: [  0.333333332500000,  0.166666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 67    coordinates: [  0.583333332500000,  0.166666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 68    coordinates: [  0.833333332500000,  0.166666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 69    coordinates: [  0.083333332500000,  0.416666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 70    coordinates: [  0.333333332500000,  0.416666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 71    coordinates: [  0.583333332500000,  0.416666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 72    coordinates: [  0.833333332500000,  0.416666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 73    coordinates: [  0.083333332500000,  0.666666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 74    coordinates: [  0.333333332500000,  0.666666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 75    coordinates: [  0.583333332500000,  0.666666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 76    coordinates: [  0.833333332500000,  0.666666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 77    coordinates: [  0.083333332500000,  0.916666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 78    coordinates: [  0.333333332500000,  0.916666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 79    coordinates: [  0.583333332500000,  0.916666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 80    coordinates: [  0.833333332500000,  0.916666667500000,  0.673616700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 81    coordinates: [  0.166666667500000,  0.083333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 82    coordinates: [  0.416666667500000,  0.083333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 83    coordinates: [  0.666666667500000,  0.083333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 84    coordinates: [  0.916666667500000,  0.083333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 85    coordinates: [  0.166666667500000,  0.333333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 86    coordinates: [  0.416666667500000,  0.333333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 87    coordinates: [  0.666666667500000,  0.333333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 88    coordinates: [  0.916666667500000,  0.333333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 89    coordinates: [  0.166666667500000,  0.583333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 90    coordinates: [  0.416666667500000,  0.583333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 91    coordinates: [  0.666666667500000,  0.583333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 92    coordinates: [  0.916666667500000,  0.583333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 93    coordinates: [  0.166666667500000,  0.833333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 94    coordinates: [  0.416666667500000,  0.833333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 95    coordinates: [  0.666666667500000,  0.833333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 96    coordinates: [  0.916666667500000,  0.833333332500000,  0.173616700000000 ]    mass: 69.723000    reduced_to: 81  - symbol: Ga # 97    coordinates: [  0.166666667500000,  0.083333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 98    coordinates: [  0.416666667500000,  0.083333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 99    coordinates: [  0.666666667500000,  0.083333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 100    coordinates: [  0.916666667500000,  0.083333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 101    coordinates: [  0.166666667500000,  0.333333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 102    coordinates: [  0.416666667500000,  0.333333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 103    coordinates: [  0.666666667500000,  0.333333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 104    coordinates: [  0.916666667500000,  0.333333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 105    coordinates: [  0.166666667500000,  0.583333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 106    coordinates: [  0.416666667500000,  0.583333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 107    coordinates: [  0.666666667500000,  0.583333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 108    coordinates: [  0.916666667500000,  0.583333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 109    coordinates: [  0.166666667500000,  0.833333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 110    coordinates: [  0.416666667500000,  0.833333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 111    coordinates: [  0.666666667500000,  0.833333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 112    coordinates: [  0.916666667500000,  0.833333332500000,  0.326383300000000 ]    mass: 69.723000    reduced_to: 97  - symbol: Ga # 113    coordinates: [  0.083333332500000,  0.166666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 114    coordinates: [  0.333333332500000,  0.166666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 115    coordinates: [  0.583333332500000,  0.166666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 116    coordinates: [  0.833333332500000,  0.166666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 117    coordinates: [  0.083333332500000,  0.416666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 118    coordinates: [  0.333333332500000,  0.416666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 119    coordinates: [  0.583333332500000,  0.416666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 120    coordinates: [  0.833333332500000,  0.416666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 121    coordinates: [  0.083333332500000,  0.666666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 122    coordinates: [  0.333333332500000,  0.666666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 123    coordinates: [  0.583333332500000,  0.666666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 124    coordinates: [  0.833333332500000,  0.666666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 125    coordinates: [  0.083333332500000,  0.916666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 126    coordinates: [  0.333333332500000,  0.916666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 127    coordinates: [  0.583333332500000,  0.916666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113  - symbol: Ga # 128    coordinates: [  0.833333332500000,  0.916666667500000,  0.826383300000000 ]    mass: 69.723000    reduced_to: 113born_effective_charge:- # 1 (S)  - [ -2.313747740000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.886823520000000 ]- # 2 (S)  - [ -2.313747740000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.886823520000000 ]- # 3 (S)  - [ -2.313747740000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.886823520000000 ]- # 4 (S)  - [ -2.313747740000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.886823520000000 ]- # 5 (Ga)  - [  2.313747740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.886823520000000 ]- # 6 (Ga)  - [  2.313747740000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.886823520000000 ]- # 7 (Ga)  - [  2.313747740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.886823520000000 ]- # 8 (Ga)  - [  2.313747740000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.313747740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.886823520000000 ]dielectric_constant:  - [  7.313402330000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.313402330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.299036520000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0967671300000000,  0.0009131800000000, -0.0036853200000000 ]  - [   0.0091417300000000, -0.0012647100000000,  0.0000263900000000 ]  - [   0.0030146900000000, -0.0000044000000000, -0.0028076300000000 ]  - [   0.0089656300000000,  0.0012415000000000, -0.0056377500000000 ]  - [   0.0011747900000000, -0.0057922200000000, -0.0047774500000000 ]  - [   0.0011675500000000,  0.0058126000000000, -0.0008511000000000 ]  - [   0.0004311000000000,  0.0003129800000000, -0.0027056300000000 ]  - [   0.0004298600000000, -0.0003247400000000, -0.0029152500000000 ]  - [   0.0005693600000000, -0.0014180700000000, -0.0029681500000000 ]  - [  -0.0001207900000000, -0.0000083500000000, -0.0028088600000000 ]  - 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