# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8bc08b8-b463-4192-b134-66e2fcd360f6/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 Sb2S3 / Pnma (62) / materials id 2809](https://mdr.nims.go.jp/datasets/7aae4eb1-ec64-415f-a588-673759408c06)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.281027269999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.829978600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.886350699999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.374161620000000,  0.750000000000000,  0.557559750000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.625838380000000,  0.250000000000000,  0.442440250000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.125838380000000,  0.250000000000000,  0.057559750000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.874161620000000,  0.750000000000000,  0.942440250000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.548586580000000,  0.750000000000000,  0.872610660000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.451413420000000,  0.250000000000000,  0.127389340000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.951413420000000,  0.250000000000000,  0.372610660000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.048586580000000,  0.750000000000000,  0.627389340000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.789836300000000,  0.250000000000000,  0.691879470000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.210163700000000,  0.750000000000000,  0.308120530000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.710163700000000,  0.750000000000000,  0.191879470000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.289836300000000,  0.250000000000000,  0.808120530000000 ]    mass: 32.065000  - symbol: Sb # 13    coordinates: [  0.346989890000000,  0.750000000000000,  0.967457180000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.653010110000000,  0.250000000000000,  0.032542820000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.153010110000000,  0.250000000000000,  0.467457180000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.846989890000000,  0.750000000000000,  0.532542820000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.476004680000000,  0.250000000000000,  0.673919400000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.523995320000000,  0.750000000000000,  0.326080600000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.023995320000000,  0.750000000000000,  0.173919400000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.976004680000000,  0.250000000000000,  0.826080600000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.088644409419994,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.261098064621040,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.091858146734148 ] # c*unit_cell:  lattice:  - [    11.281027269999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.829978600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.886350699999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.374161620000000,  0.750000000000000,  0.557559750000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.625838380000000,  0.250000000000000,  0.442440250000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.125838380000000,  0.250000000000000,  0.057559750000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.874161620000000,  0.750000000000000,  0.942440250000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.548586580000000,  0.750000000000000,  0.872610660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.451413420000000,  0.250000000000000,  0.127389340000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.951413420000000,  0.250000000000000,  0.372610660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.048586580000000,  0.750000000000000,  0.627389340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.789836300000000,  0.250000000000000,  0.691879470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.210163700000000,  0.750000000000000,  0.308120530000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.710163700000000,  0.750000000000000,  0.191879470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.289836300000000,  0.250000000000000,  0.808120530000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.346989890000000,  0.750000000000000,  0.967457180000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.653010110000000,  0.250000000000000,  0.032542820000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.153010110000000,  0.250000000000000,  0.467457180000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.846989890000000,  0.750000000000000,  0.532542820000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.476004680000000,  0.250000000000000,  0.673919400000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.523995320000000,  0.750000000000000,  0.326080600000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.023995320000000,  0.750000000000000,  0.173919400000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.976004680000000,  0.250000000000000,  0.826080600000000 ]    mass: 121.760000    reduced_to: 20supercell:  lattice:  - [    11.281027269999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.489935800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.772701399999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.374161620000000,  0.250000000000000,  0.278779875000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.374161620000000,  0.583333333333333,  0.278779875000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.374161620000000,  0.916666666666667,  0.278779875000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.374161620000000,  0.250000000000000,  0.778779875000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.374161620000000,  0.583333333333333,  0.778779875000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.374161620000000,  0.916666666666667,  0.778779875000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.625838380000000,  0.083333333333333,  0.221220125000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.625838380000000,  0.416666666666667,  0.221220125000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.625838380000000,  0.750000000000000,  0.221220125000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.625838380000000,  0.083333333333333,  0.721220125000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 11    coordinates: [  0.625838380000000,  0.416666666666667,  0.721220125000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 12    coordinates: [  0.625838380000000,  0.750000000000000,  0.721220125000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 13    coordinates: [  0.125838380000000,  0.083333333333333,  0.028779875000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.125838380000000,  0.416666666666667,  0.028779875000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.125838380000000,  0.750000000000000,  0.028779875000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.125838380000000,  0.083333333333333,  0.528779875000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.125838380000000,  0.416666666666667,  0.528779875000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.125838380000000,  0.750000000000000,  0.528779875000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.874161620000000,  0.250000000000000,  0.471220125000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.874161620000000,  0.583333333333333,  0.471220125000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.874161620000000,  0.916666666666667,  0.471220125000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.874161620000000,  0.250000000000000,  0.971220125000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 23    coordinates: [  0.874161620000000,  0.583333333333333,  0.971220125000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 24    coordinates: [  0.874161620000000,  0.916666666666667,  0.971220125000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.548586580000000,  0.250000000000000,  0.436305330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.548586580000000,  0.583333333333333,  0.436305330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.548586580000000,  0.916666666666667,  0.436305330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.548586580000000,  0.250000000000000,  0.936305330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.548586580000000,  0.583333333333333,  0.936305330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.548586580000000,  0.916666666666667,  0.936305330000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.451413420000000,  0.083333333333333,  0.063694670000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.451413420000000,  0.416666666666667,  0.063694670000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.451413420000000,  0.750000000000000,  0.063694670000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 34    coordinates: [  0.451413420000000,  0.083333333333333,  0.563694670000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 35    coordinates: [  0.451413420000000,  0.416666666666667,  0.563694670000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 36    coordinates: [  0.451413420000000,  0.750000000000000,  0.563694670000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 37    coordinates: [  0.951413420000000,  0.083333333333333,  0.186305330000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.951413420000000,  0.416666666666667,  0.186305330000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.951413420000000,  0.750000000000000,  0.186305330000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.951413420000000,  0.083333333333333,  0.686305330000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.951413420000000,  0.416666666666667,  0.686305330000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.951413420000000,  0.750000000000000,  0.686305330000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.048586580000000,  0.250000000000000,  0.313694670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.048586580000000,  0.583333333333333,  0.313694670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.048586580000000,  0.916666666666667,  0.313694670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.048586580000000,  0.250000000000000,  0.813694670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 47    coordinates: [  0.048586580000000,  0.583333333333333,  0.813694670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 48    coordinates: [  0.048586580000000,  0.916666666666667,  0.813694670000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 49    coordinates: [  0.789836300000000,  0.083333333333333,  0.345939735000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.789836300000000,  0.416666666666667,  0.345939735000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.789836300000000,  0.750000000000000,  0.345939735000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.789836300000000,  0.083333333333333,  0.845939735000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.789836300000000,  0.416666666666667,  0.845939735000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.789836300000000,  0.750000000000000,  0.845939735000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.210163700000000,  0.250000000000000,  0.154060265000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.210163700000000,  0.583333333333333,  0.154060265000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.210163700000000,  0.916666666666667,  0.154060265000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.210163700000000,  0.250000000000000,  0.654060265000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 59    coordinates: [  0.210163700000000,  0.583333333333333,  0.654060265000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 60    coordinates: [  0.210163700000000,  0.916666666666667,  0.654060265000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 61    coordinates: [  0.710163700000000,  0.250000000000000,  0.095939735000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.710163700000000,  0.583333333333333,  0.095939735000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.710163700000000,  0.916666666666667,  0.095939735000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.710163700000000,  0.250000000000000,  0.595939735000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.710163700000000,  0.583333333333333,  0.595939735000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 66    coordinates: [  0.710163700000000,  0.916666666666667,  0.595939735000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 67    coordinates: [  0.289836300000000,  0.083333333333333,  0.404060265000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.289836300000000,  0.416666666666667,  0.404060265000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 69    coordinates: [  0.289836300000000,  0.750000000000000,  0.404060265000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 70    coordinates: [  0.289836300000000,  0.083333333333333,  0.904060265000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 71    coordinates: [  0.289836300000000,  0.416666666666667,  0.904060265000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 72    coordinates: [  0.289836300000000,  0.750000000000000,  0.904060265000000 ]    mass: 32.065000    reduced_to: 67  - symbol: Sb # 73    coordinates: [  0.346989890000000,  0.250000000000000,  0.483728590000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.346989890000000,  0.583333333333333,  0.483728590000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.346989890000000,  0.916666666666667,  0.483728590000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.346989890000000,  0.250000000000000,  0.983728590000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.346989890000000,  0.583333333333333,  0.983728590000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.346989890000000,  0.916666666666667,  0.983728590000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.653010110000000,  0.083333333333333,  0.016271410000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 80    coordinates: [  0.653010110000000,  0.416666666666667,  0.016271410000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 81    coordinates: [  0.653010110000000,  0.750000000000000,  0.016271410000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 82    coordinates: [  0.653010110000000,  0.083333333333333,  0.516271410000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 83    coordinates: [  0.653010110000000,  0.416666666666667,  0.516271410000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 84    coordinates: [  0.653010110000000,  0.750000000000000,  0.516271410000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 85    coordinates: [  0.153010110000000,  0.083333333333333,  0.233728590000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 86    coordinates: [  0.153010110000000,  0.416666666666667,  0.233728590000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 87    coordinates: [  0.153010110000000,  0.750000000000000,  0.233728590000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 88    coordinates: [  0.153010110000000,  0.083333333333333,  0.733728590000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 89    coordinates: [  0.153010110000000,  0.416666666666667,  0.733728590000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 90    coordinates: [  0.153010110000000,  0.750000000000000,  0.733728590000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 91    coordinates: [  0.846989890000000,  0.250000000000000,  0.266271410000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 92    coordinates: [  0.846989890000000,  0.583333333333333,  0.266271410000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 93    coordinates: [  0.846989890000000,  0.916666666666667,  0.266271410000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 94    coordinates: [  0.846989890000000,  0.250000000000000,  0.766271410000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 95    coordinates: [  0.846989890000000,  0.583333333333333,  0.766271410000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 96    coordinates: [  0.846989890000000,  0.916666666666667,  0.766271410000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 97    coordinates: [  0.476004680000000,  0.083333333333333,  0.336959700000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 98    coordinates: [  0.476004680000000,  0.416666666666667,  0.336959700000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 99    coordinates: [  0.476004680000000,  0.750000000000000,  0.336959700000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 100    coordinates: [  0.476004680000000,  0.083333333333333,  0.836959700000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 101    coordinates: [  0.476004680000000,  0.416666666666667,  0.836959700000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 102    coordinates: [  0.476004680000000,  0.750000000000000,  0.836959700000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 103    coordinates: [  0.523995320000000,  0.250000000000000,  0.163040300000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 104    coordinates: [  0.523995320000000,  0.583333333333333,  0.163040300000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 105    coordinates: [  0.523995320000000,  0.916666666666667,  0.163040300000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 106    coordinates: [  0.523995320000000,  0.250000000000000,  0.663040300000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 107    coordinates: [  0.523995320000000,  0.583333333333333,  0.663040300000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 108    coordinates: [  0.523995320000000,  0.916666666666667,  0.663040300000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 109    coordinates: [  0.023995320000000,  0.250000000000000,  0.086959700000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 110    coordinates: [  0.023995320000000,  0.583333333333333,  0.086959700000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 111    coordinates: [  0.023995320000000,  0.916666666666667,  0.086959700000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 112    coordinates: [  0.023995320000000,  0.250000000000000,  0.586959700000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 113    coordinates: [  0.023995320000000,  0.583333333333333,  0.586959700000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 114    coordinates: [  0.023995320000000,  0.916666666666667,  0.586959700000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 115    coordinates: [  0.976004680000000,  0.083333333333333,  0.413040300000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 116    coordinates: [  0.976004680000000,  0.416666666666667,  0.413040300000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 117    coordinates: [  0.976004680000000,  0.750000000000000,  0.413040300000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 118    coordinates: [  0.976004680000000,  0.083333333333333,  0.913040300000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 119    coordinates: [  0.976004680000000,  0.416666666666667,  0.913040300000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 120    coordinates: [  0.976004680000000,  0.750000000000000,  0.913040300000000 ]    mass: 121.760000    reduced_to: 115born_effective_charge:- # 1 (S)  - [ -1.610310510000000,  0.000000000000000, -0.439717420000000 ]  - [  0.000000000000000, -4.556180940000000,  0.000000000000000 ]  - [ -0.372011020000000,  0.000000000000000, -4.132783140000000 ]- # 2 (S)  - [ -1.610310510000000,  0.000000000000000, -0.439717420000000 ]  - [  0.000000000000000, -4.556180940000000,  0.000000000000000 ]  - [ -0.372011020000000,  0.000000000000000, -4.132783140000000 ]- # 3 (S)  - [ -1.610310510000000,  0.000000000000000,  0.439717420000000 ]  - [  0.000000000000000, -4.556180940000000,  0.000000000000000 ]  - [  0.372011020000000,  0.000000000000000, -4.132783140000000 ]- # 4 (S)  - [ -1.610310510000000,  0.000000000000000,  0.439717420000000 ]  - [  0.000000000000000, -4.556180940000000,  0.000000000000000 ]  - [  0.372011020000000,  0.000000000000000, -4.132783140000000 ]- # 5 (S)  - [ -2.251145780000000,  0.000000000000000, -0.916072870000000 ]  - [  0.000000000000000, -3.961129960000000,  0.000000000000000 ]  - [ -0.804128770000000,  0.000000000000000, -3.735382090000000 ]- # 6 (S)  - [ -2.251145780000000,  0.000000000000000, -0.916072870000000 ]  - [  0.000000000000000, -3.961129960000000,  0.000000000000000 ]  - [ -0.804128770000000,  0.000000000000000, -3.735382090000000 ]- # 7 (S)  - [ -2.251145780000000,  0.000000000000000,  0.916072870000000 ]  - [  0.000000000000000, -3.961129960000000,  0.000000000000000 ]  - [  0.804128770000000,  0.000000000000000, -3.735382090000000 ]- # 8 (S)  - [ -2.251145780000000,  0.000000000000000,  0.916072870000000 ]  - [  0.000000000000000, -3.961129960000000,  0.000000000000000 ]  - [  0.804128770000000,  0.000000000000000, -3.735382090000000 ]- # 9 (S)  - [ -1.672303780000000,  0.000000000000000, -0.132220850000000 ]  - [  0.000000000000000, -3.798140000000000,  0.000000000000000 ]  - [ -1.362540030000000,  0.000000000000000, -3.305681480000000 ]- # 10 (S)  - [ -1.672303780000000,  0.000000000000000, -0.132220850000000 ]  - [  0.000000000000000, -3.798140000000000,  0.000000000000000 ]  - [ -1.362540030000000,  0.000000000000000, -3.305681480000000 ]- # 11 (S)  - [ -1.672303780000000,  0.000000000000000,  0.132220850000000 ]  - [  0.000000000000000, -3.798140000000000,  0.000000000000000 ]  - [  1.362540030000000,  0.000000000000000, -3.305681480000000 ]- # 12 (S)  - [ -1.672303780000000,  0.000000000000000,  0.132220850000000 ]  - [  0.000000000000000, -3.798140000000000,  0.000000000000000 ]  - [  1.362540030000000,  0.000000000000000, -3.305681480000000 ]- # 13 (Sb)  - [  3.174580100000000,  0.000000000000000,  0.196511280000000 ]  - [  0.000000000000000,  6.896478390000000,  0.000000000000000 ]  - [  0.130892620000000,  0.000000000000000,  4.241079290000000 ]- # 14 (Sb)  - [  3.174580100000000,  0.000000000000000,  0.196511280000000 ]  - [  0.000000000000000,  6.896478390000000,  0.000000000000000 ]  - [  0.130892620000000,  0.000000000000000,  4.241079290000000 ]- # 15 (Sb)  - [  3.174580100000000,  0.000000000000000, -0.196511280000000 ]  - [  0.000000000000000,  6.896478390000000,  0.000000000000000 ]  - [ -0.130892620000000,  0.000000000000000,  4.241079290000000 ]- # 16 (Sb)  - [  3.174580100000000,  0.000000000000000, -0.196511280000000 ]  - [  0.000000000000000,  6.896478390000000,  0.000000000000000 ]  - [ -0.130892620000000,  0.000000000000000,  4.241079290000000 ]- # 17 (Sb)  - [  2.359179970000000,  0.000000000000000, -0.050895780000000 ]  - [  0.000000000000000,  5.418972520000000,  0.000000000000000 ]  - [ -1.493812490000000,  0.000000000000000,  6.932767410000000 ]- # 18 (Sb)  - [  2.359179970000000,  0.000000000000000, -0.050895780000000 ]  - [  0.000000000000000,  5.418972520000000,  0.000000000000000 ]  - [ -1.493812490000000,  0.000000000000000,  6.932767410000000 ]- # 19 (Sb)  - [  2.359179970000000,  0.000000000000000,  0.050895780000000 ]  - [  0.000000000000000,  5.418972520000000,  0.000000000000000 ]  - [  1.493812490000000,  0.000000000000000,  6.932767410000000 ]- # 20 (Sb)  - [  2.359179970000000,  0.000000000000000,  0.050895780000000 ]  - [  0.000000000000000,  5.418972520000000,  0.000000000000000 ]  - [  1.493812490000000,  0.000000000000000,  6.932767410000000 ]dielectric_constant:  - [ 11.369668960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 16.847725430000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 17.055464990000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0520505200000000,  0.0000000000000000, -0.0288348200000000 ]  - [  -0.0071047700000000, -0.0000091800000000, -0.0109447300000000 ]  - [  -0.0071047700000000,  0.0000091800000000, -0.0109447300000000 ]  - [  -0.0045276700000000,  0.0000000000000000, -0.0085903900000000 ]  - [  -0.0044952600000000, -0.0000444700000000, -0.0085665600000000 ]  - [  -0.0044952600000000,  0.0000444700000000, -0.0085665600000000 ]  - [   0.0063683100000000, -0.0023905100000000,  0.0068622200000000 ]  - [   0.0063683100000000,  0.0023905100000000,  0.0068622200000000 ]  - [   0.0044092500000000,  0.0000000000000000,  0.0085082000000000 ]  - [   0.0044474700000000,  0.0000164000000000,  0.0087762100000000 ]  - [   0.0044474700000000, -0.0000164000000000,  0.0087762100000000 ]  - [   0.0042941800000000,  0.0000000000000000,  0.0088606800000000 ]  - [   0.0044730500000000,  0.0003246000000000, -0.0083243100000000 ]  - [   0.0044730500000000, -0.0003246000000000, -0.0083243100000000 ]  - [   0.0044403900000000,  0.0000000000000000, -0.0083520300000000 ]  - [   0.0044737800000000,  0.0000042800000000, -0.0086118900000000 ]  - [   0.0044737800000000, -0.0000042800000000, -0.0086118900000000 ]  - [   0.0044399900000000,  0.0000000000000000, -0.0087102600000000 ]  - [  -0.0044329200000000,  0.0000000000000000,  0.0084938600000000 ]  - [  -0.0043374900000000,  0.0000266400000000,  0.0083444700000000 ]  - [  -0.0043374900000000, -0.0000266400000000,  0.0083444700000000 ]  - [  -0.0044420500000000,  0.0000000000000000,  0.0092675200000000 ]  - [  -0.0044223000000000, -0.0000477700000000,  0.0086321600000000 ]  - 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[   0.0034349600000000,  0.0000000000000000,  0.0093816500000000 ]  - [   0.0025091000000000, -0.0000569500000000,  0.0079456200000000 ]  - [   0.0025091000000000,  0.0000569500000000,  0.0079456200000000 ]  - [   0.0025559400000000,  0.0000000000000000,  0.0079514300000000 ]  - [   0.0018123300000000,  0.0000000000000000, -0.0097000300000000 ]  - [  -0.0014961400000000, -0.0003202900000000, -0.0077742900000000 ]  - [  -0.0014961400000000,  0.0003202900000000, -0.0077742900000000 ]  - [  -0.0022881100000000,  0.0000000000000000, -0.0080217700000000 ]  - [  -0.0020267500000000, -0.0000091400000000, -0.0080908500000000 ]  - [  -0.0020267500000000,  0.0000091400000000, -0.0080908500000000 ]  - [  -0.0030707400000000,  0.0000000000000000,  0.0063696000000000 ]  - [  -0.0026557100000000,  0.0003682700000000,  0.0078581900000000 ]  - [  -0.0026557100000000, -0.0003682700000000,  0.0078581900000000 ]  - [  -0.0024927200000000,  0.0000000000000000,  0.0080743000000000 ]  - [  -0.0024947500000000, -0.0000504000000000,  0.0081311900000000 ]  - [  -0.0024947500000000,  0.0000504000000000,  0.0081311900000000 ]  - [   0.0023697900000000, -0.0000725300000000, -0.0077300600000000 ]  - [   0.0023697900000000,  0.0000725300000000, -0.0077300600000000 ]  - [   0.0023494200000000,  0.0000000000000000, -0.0075001600000000 ]  - [   0.0024661600000000, -0.0002530100000000, -0.0082744400000000 ]  - [   0.0024661600000000,  0.0002530100000000, -0.0082744400000000 ]  - [   0.0023855700000000,  0.0000000000000000, -0.0081715200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0431561100000000,  0.0000000000000000,  0.0114004900000000 ]  - [  -0.0018493500000000,  0.0000188200000000, -0.0062770900000000 ]  - [  -0.0018493500000000, -0.0000188200000000, -0.0062770900000000 ]  - [  -0.0044067300000000,  0.0000000000000000, -0.0086172700000000 ]  - [  -0.0044582500000000,  0.0000287700000000, -0.0086481100000000 ]  - [  -0.0044582500000000, -0.0000287700000000, -0.0086481100000000 ]  - [   0.0025919100000000,  0.0023214600000000,  0.0103254700000000 ]  - [   0.0025919100000000, -0.0023214600000000,  0.0103254700000000 ]  - [   0.0045243100000000,  0.0000000000000000,  0.0086986500000000 ]  - [   0.0045065500000000, -0.0000359600000000,  0.0084382600000000 ]  - [   0.0045065500000000,  0.0000359600000000,  0.0084382600000000 ]  - [   0.0046422900000000,  0.0000000000000000,  0.0083483900000000 ]  - [   0.0044802900000000, -0.0003459800000000, -0.0088961700000000 ]  - [   0.0044802900000000,  0.0003459800000000, -0.0088961700000000 ]  - [   0.0044959700000000,  0.0000000000000000, -0.0088584800000000 ]  - [   0.0044809800000000, -0.0000221600000000, -0.0086038300000000 ]  - [   0.0044809800000000,  0.0000221600000000, -0.0086038300000000 ]  - [   0.0044955600000000,  0.0000000000000000, -0.0084960800000000 ]  - [  -0.0045026700000000,  0.0000000000000000,  0.0087156600000000 ]  - [  -0.0046181000000000, -0.0000437600000000,  0.0088743600000000 ]  - [  -0.0046181000000000,  0.0000437600000000,  0.0088743600000000 ]  - 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