# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98ccf325-3c65-4772-a45d-2401e2775ca5/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 GeS2 / I4_1/acd (142) / materials id 622213](https://mdr.nims.go.jp/datasets/4afd6c9c-2aaa-4d27-a03d-ab2d4f8260bc)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.553446645000000,     5.553446645000000,     9.393738539999999 ] # a  - [     5.553446645000000,    -5.553446645000000,     9.393738539999999 ] # b  - [     5.553446645000000,     5.553446645000000,    -9.393738539999999 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.777609130000000,  0.311588710000000,  0.717386860000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.472390870000000,  0.689777730000000,  0.033979580000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.310222270000000,  0.344201850000000,  0.782613140000000 ]    mass: 72.640000  - symbol: Ge # 4    coordinates: [  0.939777730000000,  0.222390870000000,  0.533979580000000 ]    mass: 72.640000  - symbol: Ge # 5    coordinates: [  0.810222270000000,  0.027609130000000,  0.966020420000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.188411290000000,  0.722390870000000,  0.282613140000000 ]    mass: 72.640000  - symbol: Ge # 7    coordinates: [  0.061588710000000,  0.844201850000000,  0.033979580000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.277609130000000,  0.560222270000000,  0.466020420000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.594201850000000,  0.060222270000000,  0.282613140000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.094201850000000,  0.811588710000000,  0.533979580000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.655798150000000,  0.438411290000000,  0.966020420000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.972390870000000,  0.938411290000000,  0.782613140000000 ]    mass: 72.640000  - symbol: Ge # 13    coordinates: [  0.688411290000000,  0.405798150000000,  0.466020420000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.439777730000000,  0.905798150000000,  0.717386860000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.561588710000000,  0.527609130000000,  0.217386860000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.155798150000000,  0.189777730000000,  0.217386860000000 ]    mass: 72.640000  - symbol: S  # 17    coordinates: [  0.464772780000000,  0.264182920000000,  0.730070840000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.125000000000000,  0.665588790000000,  0.040588790000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.610649160000000,  0.110649160000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.625000000000000,  0.084411210000000,  0.959411210000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.514182920000000,  0.214772780000000,  0.230070840000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.765298060000000,  0.965887920000000,  0.730070840000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.125000000000000,  0.165588790000000,  0.540588790000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.915588790000000,  0.875000000000000,  0.540588790000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.014182920000000,  0.784112080000000,  0.299410140000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.625000000000000,  0.584411210000000,  0.459411210000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.139350840000000,  0.139350840000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.285227220000000,  0.985817080000000,  0.769929160000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.860649160000000,  0.860649160000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.534112080000000,  0.734701940000000,  0.269929160000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.110649160000000,  0.610649160000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.639350840000000,  0.639350840000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.889350840000000,  0.389350840000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.785227220000000,  0.015298060000000,  0.299410140000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.484701940000000,  0.714772780000000,  0.700589860000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.265298060000000,  0.535227220000000,  0.799410140000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.415588790000000,  0.875000000000000,  0.040588790000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.389350840000000,  0.889350840000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.964772780000000,  0.234701940000000,  0.200589860000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.984701940000000,  0.284112080000000,  0.769929160000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.735817080000000,  0.465887920000000,  0.200589860000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.034112080000000,  0.764182920000000,  0.799410140000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.834411210000000,  0.375000000000000,  0.959411210000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.360649160000000,  0.360649160000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.215887920000000,  0.515298060000000,  0.230070840000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.715887920000000,  0.485817080000000,  0.700589860000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.235817080000000,  0.035227220000000,  0.269929160000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.334411210000000,  0.375000000000000,  0.459411210000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.090034177324846,     0.053226944508932 ] # a*  - [     0.090034177324846,     0.000000000000000,     0.053226944508932 ] # b*  - [     0.090034177324846,     0.090034177324846,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.106893290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.106893290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.787477079999999 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.125683220000000,  0.591703640000000,  0.185905490000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.125683220000000,  0.908296360000000,  0.564094510000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.908296360000000,  0.874316780000000,  0.435905490000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 4    coordinates: [  0.908296360000000,  0.625683220000000,  0.314094510000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.591703640000000,  0.374316780000000,  0.435905490000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.408296360000000,  0.874316780000000,  0.314094510000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 7    coordinates: [  0.408296360000000,  0.625683220000000,  0.435905490000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.374316780000000,  0.091703640000000,  0.185905490000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.874316780000000,  0.408296360000000,  0.185905490000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.625683220000000,  0.908296360000000,  0.185905490000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.874316780000000,  0.091703640000000,  0.564094510000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.374316780000000,  0.408296360000000,  0.564094510000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.091703640000000,  0.374316780000000,  0.314094510000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.591703640000000,  0.125683220000000,  0.314094510000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.091703640000000,  0.125683220000000,  0.435905490000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.625683220000000,  0.591703640000000,  0.564094510000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.625683220000000,  0.091703640000000,  0.685905490000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 18    coordinates: [  0.625683220000000,  0.408296360000000,  0.064094510000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 19    coordinates: [  0.408296360000000,  0.374316780000000,  0.935905490000000 ]    mass: 72.640000    reduced_to: 3  - symbol: Ge # 20    coordinates: [  0.408296360000000,  0.125683220000000,  0.814094510000000 ]    mass: 72.640000    reduced_to: 4  - symbol: Ge # 21    coordinates: [  0.091703640000000,  0.874316780000000,  0.935905490000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 22    coordinates: [  0.908296360000000,  0.374316780000000,  0.814094510000000 ]    mass: 72.640000    reduced_to: 6  - symbol: Ge # 23    coordinates: [  0.908296360000000,  0.125683220000000,  0.935905490000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 24    coordinates: [  0.874316780000000,  0.591703640000000,  0.685905490000000 ]    mass: 72.640000    reduced_to: 8  - symbol: Ge # 25    coordinates: [  0.374316780000000,  0.908296360000000,  0.685905490000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 26    coordinates: [  0.125683220000000,  0.408296360000000,  0.685905490000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 27    coordinates: [  0.374316780000000,  0.591703640000000,  0.064094510000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 28    coordinates: [  0.874316780000000,  0.908296360000000,  0.064094510000000 ]    mass: 72.640000    reduced_to: 12  - symbol: Ge # 29    coordinates: [  0.591703640000000,  0.874316780000000,  0.814094510000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 30    coordinates: [  0.091703640000000,  0.625683220000000,  0.814094510000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 31    coordinates: [  0.591703640000000,  0.625683220000000,  0.935905490000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 32    coordinates: [  0.125683220000000,  0.091703640000000,  0.064094510000000 ]    mass: 72.640000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.764740490000000,  0.965330350000000,  0.499442430000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.290588790000000,  0.750000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.610649160000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.709411210000000,  0.250000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.965330350000000,  0.264740490000000,  0.249442430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.465330350000000,  0.264740490000000,  0.500557570000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.790588790000000,  0.750000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.750000000000000,  0.790588790000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.534669650000000,  0.764740490000000,  0.249442430000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.209411210000000,  0.250000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.139350840000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.735259510000000,  0.034669650000000,  0.250557570000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.360649160000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.235259510000000,  0.034669650000000,  0.499442430000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.610649160000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.139350840000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.389350840000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.764740490000000,  0.534669650000000,  0.250557570000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.465330350000000,  0.235259510000000,  0.249442430000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.034669650000000,  0.764740490000000,  0.500557570000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.750000000000000,  0.290588790000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.389350840000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.735259510000000,  0.465330350000000,  0.499442430000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.034669650000000,  0.735259510000000,  0.249442430000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.965330350000000,  0.235259510000000,  0.500557570000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.264740490000000,  0.534669650000000,  0.499442430000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.750000000000000,  0.209411210000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.360649160000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.264740490000000,  0.965330350000000,  0.250557570000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.235259510000000,  0.465330350000000,  0.250557570000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.534669650000000,  0.735259510000000,  0.500557570000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.750000000000000,  0.709411210000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.264740490000000,  0.465330350000000,  0.999442430000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 66    coordinates: [  0.790588790000000,  0.250000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.110649160000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 68    coordinates: [  0.209411210000000,  0.750000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 69    coordinates: [  0.465330350000000,  0.764740490000000,  0.749442430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 70    coordinates: [  0.965330350000000,  0.764740490000000,  0.000557570000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 71    coordinates: [  0.290588790000000,  0.250000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 72    coordinates: [  0.250000000000000,  0.290588790000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 73    coordinates: [  0.034669650000000,  0.264740490000000,  0.749442430000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 74    coordinates: [  0.709411210000000,  0.750000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.639350840000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 76    coordinates: [  0.235259510000000,  0.534669650000000,  0.750557570000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.860649160000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 78    coordinates: [  0.735259510000000,  0.534669650000000,  0.999442430000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 79    coordinates: [  0.500000000000000,  0.000000000000000,  0.110649160000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.639350840000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 81    coordinates: [  0.500000000000000,  0.000000000000000,  0.889350840000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 82    coordinates: [  0.264740490000000,  0.034669650000000,  0.750557570000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 83    coordinates: [  0.965330350000000,  0.735259510000000,  0.749442430000000 ]    mass: 32.065000    reduced_to: 51  - 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