# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd6b9ec7-fead-4617-9f2a-4e4bf6928ef5/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 Sb2O3 / Pccn (56) / materials id 2136](https://mdr.nims.go.jp/datasets/3f5aaa83-b180-4645-96be-6fdd65620c3b)

## 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: "Pccn"  number: 56  Hall_symbol: "-P 2ab 2ac"supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.902748000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.259779360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.381263170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.002523020000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.497476980000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.997476980000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.502523020000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.356029580000000,  0.943741380000000,  0.847984660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.856029580000000,  0.056258620000000,  0.652015340000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.143970420000000,  0.556258620000000,  0.847984660000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.643970420000000,  0.443741380000000,  0.652015340000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.643970420000000,  0.056258620000000,  0.152015340000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.143970420000000,  0.943741380000000,  0.347984660000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.856029580000000,  0.443741380000000,  0.152015340000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.356029580000000,  0.556258620000000,  0.347984660000000 ]    mass: 15.999400  - symbol: Sb # 13    coordinates: [  0.463520810000000,  0.872744110000000,  0.178808260000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.963520810000000,  0.127255890000000,  0.321191740000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.036479190000000,  0.627255890000000,  0.178808260000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.536479190000000,  0.372744110000000,  0.321191740000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.536479190000000,  0.127255890000000,  0.821191740000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.036479190000000,  0.872744110000000,  0.678808260000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.963520810000000,  0.372744110000000,  0.821191740000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.463520810000000,  0.627255890000000,  0.678808260000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.203967244492272,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.081567536465028,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.185829974935049 ] # c*unit_cell:  lattice:  - [     4.902748000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.259779360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.381263170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.002523020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.497476980000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.997476980000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.502523020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.356029580000000,  0.943741380000000,  0.847984660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.856029580000000,  0.056258620000000,  0.652015340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.143970420000000,  0.556258620000000,  0.847984660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.643970420000000,  0.443741380000000,  0.652015340000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.643970420000000,  0.056258620000000,  0.152015340000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.143970420000000,  0.943741380000000,  0.347984660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.856029580000000,  0.443741380000000,  0.152015340000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.356029580000000,  0.556258620000000,  0.347984660000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.463520810000000,  0.872744110000000,  0.178808260000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.963520810000000,  0.127255890000000,  0.321191740000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.036479190000000,  0.627255890000000,  0.178808260000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.536479190000000,  0.372744110000000,  0.321191740000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.536479190000000,  0.127255890000000,  0.821191740000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.036479190000000,  0.872744110000000,  0.678808260000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.963520810000000,  0.372744110000000,  0.821191740000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.463520810000000,  0.627255890000000,  0.678808260000000 ]    mass: 121.760000    reduced_to: 20supercell:  lattice:  - [    14.708244000000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.259779360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.762526340000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.083333333333333,  0.750000000000000,  0.001261510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.416666666666667,  0.750000000000000,  0.001261510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.001261510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.083333333333333,  0.750000000000000,  0.501261510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.416666666666667,  0.750000000000000,  0.501261510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.501261510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.248738490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.583333333333333,  0.250000000000000,  0.248738490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.916666666666667,  0.250000000000000,  0.248738490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.748738490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.583333333333333,  0.250000000000000,  0.748738490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.916666666666667,  0.250000000000000,  0.748738490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.498738490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.583333333333333,  0.250000000000000,  0.498738490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.916666666666667,  0.250000000000000,  0.498738490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.998738490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.583333333333333,  0.250000000000000,  0.998738490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 18    coordinates: [  0.916666666666667,  0.250000000000000,  0.998738490000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 19    coordinates: [  0.083333333333333,  0.750000000000000,  0.251261510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.416666666666667,  0.750000000000000,  0.251261510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.750000000000000,  0.251261510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.083333333333333,  0.750000000000000,  0.751261510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.416666666666667,  0.750000000000000,  0.751261510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.751261510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.118676526666667,  0.943741380000000,  0.423992330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.452009860000000,  0.943741380000000,  0.423992330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.785343193333333,  0.943741380000000,  0.423992330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.118676526666667,  0.943741380000000,  0.923992330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.452009860000000,  0.943741380000000,  0.923992330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.785343193333333,  0.943741380000000,  0.923992330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.285343193333333,  0.056258620000000,  0.326007670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.618676526666667,  0.056258620000000,  0.326007670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.952009860000000,  0.056258620000000,  0.326007670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.285343193333333,  0.056258620000000,  0.826007670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.618676526666667,  0.056258620000000,  0.826007670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 36    coordinates: [  0.952009860000000,  0.056258620000000,  0.826007670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 37    coordinates: [  0.047990140000000,  0.556258620000000,  0.423992330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.381323473333333,  0.556258620000000,  0.423992330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.714656806666667,  0.556258620000000,  0.423992330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.047990140000000,  0.556258620000000,  0.923992330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.381323473333333,  0.556258620000000,  0.923992330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.714656806666667,  0.556258620000000,  0.923992330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.214656806666667,  0.443741380000000,  0.326007670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.547990140000000,  0.443741380000000,  0.326007670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.881323473333333,  0.443741380000000,  0.326007670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.214656806666667,  0.443741380000000,  0.826007670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 47    coordinates: [  0.547990140000000,  0.443741380000000,  0.826007670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 48    coordinates: [  0.881323473333333,  0.443741380000000,  0.826007670000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.214656806666667,  0.056258620000000,  0.076007670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.547990140000000,  0.056258620000000,  0.076007670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.881323473333333,  0.056258620000000,  0.076007670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.214656806666667,  0.056258620000000,  0.576007670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.547990140000000,  0.056258620000000,  0.576007670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.881323473333333,  0.056258620000000,  0.576007670000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.047990140000000,  0.943741380000000,  0.173992330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.381323473333333,  0.943741380000000,  0.173992330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.714656806666667,  0.943741380000000,  0.173992330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.047990140000000,  0.943741380000000,  0.673992330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.381323473333333,  0.943741380000000,  0.673992330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.714656806666667,  0.943741380000000,  0.673992330000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.285343193333333,  0.443741380000000,  0.076007670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.618676526666667,  0.443741380000000,  0.076007670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.952009860000000,  0.443741380000000,  0.076007670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.285343193333333,  0.443741380000000,  0.576007670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.618676526666667,  0.443741380000000,  0.576007670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.952009860000000,  0.443741380000000,  0.576007670000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.118676526666667,  0.556258620000000,  0.173992330000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.452009860000000,  0.556258620000000,  0.173992330000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.785343193333333,  0.556258620000000,  0.173992330000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 70    coordinates: [  0.118676526666667,  0.556258620000000,  0.673992330000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 71    coordinates: [  0.452009860000000,  0.556258620000000,  0.673992330000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 72    coordinates: [  0.785343193333333,  0.556258620000000,  0.673992330000000 ]    mass: 15.999400    reduced_to: 67  - symbol: Sb # 73    coordinates: [  0.154506936666667,  0.872744110000000,  0.089404130000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.487840270000000,  0.872744110000000,  0.089404130000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.821173603333333,  0.872744110000000,  0.089404130000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.154506936666667,  0.872744110000000,  0.589404130000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.487840270000000,  0.872744110000000,  0.589404130000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.821173603333333,  0.872744110000000,  0.589404130000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.321173603333333,  0.127255890000000,  0.160595870000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 80    coordinates: [  0.654506936666667,  0.127255890000000,  0.160595870000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 81    coordinates: [  0.987840270000000,  0.127255890000000,  0.160595870000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 82    coordinates: [  0.321173603333333,  0.127255890000000,  0.660595870000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 83    coordinates: [  0.654506936666667,  0.127255890000000,  0.660595870000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 84    coordinates: [  0.987840270000000,  0.127255890000000,  0.660595870000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 85    coordinates: [  0.012159730000000,  0.627255890000000,  0.089404130000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 86    coordinates: [  0.345493063333333,  0.627255890000000,  0.089404130000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 87    coordinates: [  0.678826396666667,  0.627255890000000,  0.089404130000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 88    coordinates: [  0.012159730000000,  0.627255890000000,  0.589404130000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 89    coordinates: [  0.345493063333333,  0.627255890000000,  0.589404130000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 90    coordinates: [  0.678826396666667,  0.627255890000000,  0.589404130000000 ]    mass: 121.760000    reduced_to: 85  - symbol: Sb # 91    coordinates: [  0.178826396666667,  0.372744110000000,  0.160595870000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 92    coordinates: [  0.512159730000000,  0.372744110000000,  0.160595870000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 93    coordinates: [  0.845493063333333,  0.372744110000000,  0.160595870000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 94    coordinates: [  0.178826396666667,  0.372744110000000,  0.660595870000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 95    coordinates: [  0.512159730000000,  0.372744110000000,  0.660595870000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 96    coordinates: [  0.845493063333333,  0.372744110000000,  0.660595870000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 97    coordinates: [  0.178826396666667,  0.127255890000000,  0.410595870000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 98    coordinates: [  0.512159730000000,  0.127255890000000,  0.410595870000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 99    coordinates: [  0.845493063333333,  0.127255890000000,  0.410595870000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 100    coordinates: [  0.178826396666667,  0.127255890000000,  0.910595870000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 101    coordinates: [  0.512159730000000,  0.127255890000000,  0.910595870000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 102    coordinates: [  0.845493063333333,  0.127255890000000,  0.910595870000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 103    coordinates: [  0.012159730000000,  0.872744110000000,  0.339404130000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 104    coordinates: [  0.345493063333333,  0.872744110000000,  0.339404130000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 105    coordinates: [  0.678826396666667,  0.872744110000000,  0.339404130000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 106    coordinates: [  0.012159730000000,  0.872744110000000,  0.839404130000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 107    coordinates: [  0.345493063333333,  0.872744110000000,  0.839404130000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 108    coordinates: [  0.678826396666667,  0.872744110000000,  0.839404130000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 109    coordinates: [  0.321173603333333,  0.372744110000000,  0.410595870000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 110    coordinates: [  0.654506936666667,  0.372744110000000,  0.410595870000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 111    coordinates: [  0.987840270000000,  0.372744110000000,  0.410595870000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 112    coordinates: [  0.321173603333333,  0.372744110000000,  0.910595870000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 113    coordinates: [  0.654506936666667,  0.372744110000000,  0.910595870000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 114    coordinates: [  0.987840270000000,  0.372744110000000,  0.910595870000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 115    coordinates: [  0.154506936666667,  0.627255890000000,  0.339404130000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 116    coordinates: [  0.487840270000000,  0.627255890000000,  0.339404130000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 117    coordinates: [  0.821173603333333,  0.627255890000000,  0.339404130000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 118    coordinates: [  0.154506936666667,  0.627255890000000,  0.839404130000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 119    coordinates: [  0.487840270000000,  0.627255890000000,  0.839404130000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 120    coordinates: [  0.821173603333333,  0.627255890000000,  0.839404130000000 ]    mass: 121.760000    reduced_to: 115born_effective_charge:- # 1 (O)  - [ -2.027484350000000, -0.652430720000000,  0.000000000000000 ]  - [ -1.133225190000000, -3.677693890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.570898850000000 ]- # 2 (O)  - [ -2.027484350000000,  0.652430720000000,  0.000000000000000 ]  - [  1.133225190000000, -3.677693890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.570898850000000 ]- # 3 (O)  - [ -2.027484350000000, -0.652430720000000,  0.000000000000000 ]  - [ -1.133225190000000, -3.677693890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.570898850000000 ]- # 4 (O)  - [ -2.027484350000000,  0.652430720000000,  0.000000000000000 ]  - [  1.133225190000000, -3.677693890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.570898850000000 ]- # 5 (O)  - [ -2.189662100000000, -0.853358550000000, -0.645213370000000 ]  - [ -0.804565030000000, -2.737150730000000,  0.283138510000000 ]  - [ -1.372389350000000,  0.031216540000000, -2.514485730000000 ]- # 6 (O)  - [ -2.189662100000000,  0.853358550000000,  0.645213370000000 ]  - [  0.804565030000000, -2.737150730000000,  0.283138510000000 ]  - [  1.372389350000000,  0.031216540000000, -2.514485730000000 ]- # 7 (O)  - [ -2.189662100000000, -0.853358550000000,  0.645213370000000 ]  - [ -0.804565030000000, -2.737150730000000, -0.283138510000000 ]  - [  1.372389350000000, -0.031216540000000, -2.514485730000000 ]- # 8 (O)  - [ -2.189662100000000,  0.853358550000000, -0.645213370000000 ]  - [  0.804565030000000, -2.737150730000000, -0.283138510000000 ]  - [ -1.372389350000000, -0.031216540000000, -2.514485730000000 ]- # 9 (O)  - [ -2.189662100000000, -0.853358550000000, -0.645213370000000 ]  - [ -0.804565030000000, -2.737150730000000,  0.283138510000000 ]  - [ -1.372389350000000,  0.031216540000000, -2.514485730000000 ]- # 10 (O)  - [ -2.189662100000000,  0.853358550000000,  0.645213370000000 ]  - [  0.804565030000000, -2.737150730000000,  0.283138510000000 ]  - [  1.372389350000000,  0.031216540000000, -2.514485730000000 ]- # 11 (O)  - [ -2.189662100000000, -0.853358550000000,  0.645213370000000 ]  - [ -0.804565030000000, -2.737150730000000, -0.283138510000000 ]  - [  1.372389350000000, -0.031216540000000, -2.514485730000000 ]- # 12 (O)  - [ -2.189662100000000,  0.853358550000000, -0.645213370000000 ]  - [  0.804565030000000, -2.737150730000000, -0.283138510000000 ]  - [ -1.372389350000000, -0.031216540000000, -2.514485730000000 ]- # 13 (Sb)  - [  3.203404270000000,  0.859022170000000, -0.088782680000000 ]  - [  1.020101280000000,  4.575997670000000, -0.065288580000000 ]  - [ -0.460393410000000,  0.019762240000000,  3.799935160000000 ]- # 14 (Sb)  - [  3.203404270000000, -0.859022170000000,  0.088782680000000 ]  - [ -1.020101280000000,  4.575997670000000, -0.065288580000000 ]  - [  0.460393410000000,  0.019762240000000,  3.799935160000000 ]- # 15 (Sb)  - [  3.203404270000000,  0.859022170000000,  0.088782680000000 ]  - [  1.020101280000000,  4.575997670000000,  0.065288580000000 ]  - [  0.460393410000000, -0.019762240000000,  3.799935160000000 ]- # 16 (Sb)  - [  3.203404270000000, -0.859022170000000, -0.088782680000000 ]  - [ -1.020101280000000,  4.575997670000000,  0.065288580000000 ]  - [ -0.460393410000000, -0.019762240000000,  3.799935160000000 ]- # 17 (Sb)  - [  3.203404270000000,  0.859022170000000, -0.088782680000000 ]  - [  1.020101280000000,  4.575997670000000, -0.065288580000000 ]  - [ -0.460393410000000,  0.019762240000000,  3.799935160000000 ]- # 18 (Sb)  - [  3.203404270000000, -0.859022170000000,  0.088782680000000 ]  - [ -1.020101280000000,  4.575997670000000, -0.065288580000000 ]  - [  0.460393410000000,  0.019762240000000,  3.799935160000000 ]- # 19 (Sb)  - [  3.203404270000000,  0.859022170000000,  0.088782680000000 ]  - [  1.020101280000000,  4.575997670000000,  0.065288580000000 ]  - [  0.460393410000000, -0.019762240000000,  3.799935160000000 ]- # 20 (Sb)  - [  3.203404270000000, -0.859022170000000, -0.088782680000000 ]  - [ -1.020101280000000,  4.575997670000000,  0.065288580000000 ]  - [ -0.460393410000000, -0.019762240000000,  3.799935160000000 ]dielectric_constant:  - [  5.107191810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.202366610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.929382020000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0756574700000000, -0.0733062600000000, -0.0011243600000000 ]  - [   0.0006238000000000, -0.0001226300000000, -0.0008096400000000 ]  - [   0.0006298200000000, -0.0001243300000000, -0.0004171600000000 ]  - [   0.0000780400000000, -0.0001672800000000, -0.0006178000000000 ]  - [   0.0010125500000000, -0.0001468900000000, -0.0002955500000000 ]  - [   0.0010187200000000, -0.0001454800000000, -0.0009262700000000 ]  - [  -0.0010555400000000,  0.0013935700000000,  0.0009882500000000 ]  - [   0.0006874100000000, -0.0001187500000000,  0.0006172200000000 ]  - [  -0.0010634100000000,  0.0013958300000000,  0.0002343500000000 ]  - [   0.0005290000000000, -0.0000969000000000, -0.0001761100000000 ]  - [   0.0005433900000000, -0.0000491200000000,  0.0006176700000000 ]  - [   0.0005224600000000, -0.0000986300000000,  0.0014007700000000 ]  - [   0.0000191300000000,  0.0000373600000000,  0.0003518500000000 ]  - [   0.0007917600000000,  0.0004451800000000,  0.0006175100000000 ]  - [   0.0000120700000000,  0.0000368100000000,  0.0008724100000000 ]  - [   0.0005830200000000,  0.0023750700000000,  0.0003663200000000 ]  - [   0.0006874100000000,  0.0003357600000000,  0.0006167700000000 ]  - [   0.0005803400000000,  0.0023823200000000,  0.0008588400000000 ]  - [  -0.0043587000000000, -0.0014810100000000, -0.0006578500000000 ]  - [   0.0009362200000000, -0.0005718100000000, -0.0004848000000000 ]  - [   0.0009397800000000, -0.0005745700000000, -0.0007352200000000 ]  - [  -0.0043585300000000,  0.0003871300000000, -0.0005756800000000 ]  - [   0.0009354000000000, -0.0004199000000000, -0.0008664100000000 ]  - [   0.0009408000000000, -0.0004200500000000, -0.0003572800000000 ]  - [  -0.0009352400000000, -0.0003338100000000, -0.0008041300000000 ]  - [   0.0010815900000000,  0.0005917900000000, -0.0013295400000000 ]  - [   0.0000193200000000, -0.0001876600000000, -0.0015253800000000 ]  - [  -0.0034184100000000,  0.0079678000000000, -0.0060358600000000 ]  - [   0.0003779700000000,  0.0002931800000000, -0.0019027800000000 ]  - [   0.0006982700000000, -0.0000012700000000, -0.0018257900000000 ]  - [  -0.0006595800000000,  0.0007488400000000,  0.0030167500000000 ]  - [   0.0003311900000000, -0.0002764700000000,  0.0016598700000000 ]  - [  -0.0011098500000000,  0.0007076400000000,  0.0023471700000000 ]  - [   0.0000177300000000,  0.0002641200000000,  0.0010621500000000 ]  - [   0.0003604200000000, -0.0002724800000000,  0.0017717400000000 ]  - [   0.0000205900000000, -0.0039170100000000,  0.0022600200000000 ]  - [  -0.0002301500000000, -0.0002284000000000, -0.0030196500000000 ]  - [   0.0007296600000000, -0.0000861600000000, -0.0023174500000000 ]  - [   0.0017897200000000,  0.0006936600000000, -0.0024972000000000 ]  - [  -0.0026344400000000,  0.0080787800000000,  0.0022018900000000 ]  - [   0.0014068000000000,  0.0000996200000000, -0.0020226800000000 ]  - [   0.0010881700000000,  0.0003947800000000, -0.0019269700000000 ]  - [  -0.0003992000000000,  0.0006019500000000,  0.0014809000000000 ]  - [   0.0010386500000000, -0.0003836300000000,  0.0021667100000000 ]  - [   0.0000488700000000,  0.0006432600000000,  0.0008279700000000 ]  - [   0.0007363500000000, -0.0040204700000000,  0.0015695000000000 ]  - [   0.0010664100000000, -0.0003775700000000,  0.0020554000000000 ]  - [   0.0007279400000000,  0.0001646500000000,  0.0027854100000000 ]  - [   0.0030658500000000,  0.0109189900000000, -0.0012275500000000 ]  - [   0.0012025200000000,  0.0004304700000000,  0.0020469100000000 ]  - [  -0.0003489000000000, -0.0000331800000000,  0.0012005400000000 ]  - [  -0.0002737600000000, -0.0002862200000000,  0.0019731900000000 ]  - [   0.0010522000000000,  0.0004300400000000,  0.0021654800000000 ]  - [   0.0002521300000000, -0.0002046300000000,  0.0022390900000000 ]  - [  -0.0100920100000000, -0.0011069900000000, -0.0011775000000000 ]  - [   0.0027824300000000, -0.0000467600000000, -0.0015395200000000 ]  - [   0.0013379700000000, -0.0004826800000000, -0.0022625800000000 ]  - [  -0.0052030400000000, -0.0013140900000000,  0.0031321700000000 ]  - [   0.0008443400000000, -0.0000726800000000, -0.0023747400000000 ]  - [   0.0009212200000000, -0.0004060500000000, -0.0020045300000000 ]  - [  -0.0010578000000000, -0.0001377500000000,  0.0026412000000000 ]  - [   0.0004979300000000,  0.0003263500000000,  0.0017805600000000 ]  - [   0.0023462000000000,  0.0108301300000000,  0.0050487600000000 ]  - [  -0.0004580000000000, -0.0003063000000000,  0.0016057600000000 ]  - [   0.0003466500000000,  0.0003256700000000,  0.0016624200000000 ]  - [  -0.0009862100000000, -0.0003911900000000,  0.0018544300000000 ]  - [  -0.0107260000000000, -0.0010069800000000, -0.0026394700000000 ]  - [   0.0006290300000000, -0.0003766400000000, -0.0015608600000000 ]  - [   0.0020736500000000,  0.0000497800000000, -0.0023105000000000 ]  - [  -0.0059169100000000, -0.0012156400000000, -0.0069749200000000 ]  - [   0.0002101600000000, -0.0003019700000000, -0.0018221800000000 ]  - [   0.0001387800000000,  0.0000242900000000, -0.0014697500000000 ]  - [   0.0424125200000000,  0.0210338200000000,  0.0229109100000000 ]  - [  -0.0019779300000000,  0.0005615300000000,  0.0001558500000000 ]  - [  -0.0010968900000000,  0.0014723900000000, -0.0003653800000000 ]  - [   0.0023572900000000, -0.0003897800000000, -0.0017558500000000 ]  - [  -0.0011582700000000,  0.0001481600000000, -0.0007943400000000 ]  - [  -0.0006078900000000,  0.0010466700000000, -0.0007982700000000 ]  - [  -0.0025020400000000, -0.0025369000000000, -0.0019598900000000 ]  - [  -0.0011783100000000, -0.0002325700000000,  0.0004887100000000 ]  - [   0.0022810700000000, -0.0031171500000000,  0.0010182700000000 ]  - [  -0.0003018600000000, -0.0003977400000000,  0.0012295600000000 ]  - [  -0.0009543500000000, -0.0002778700000000,  0.0003484600000000 ]  - [   0.0006096900000000,  0.0000923200000000, -0.0006473300000000 ]  - [   0.0421023800000000,  0.0189672300000000, -0.0231872800000000 ]  - [  -0.0009183600000000,  0.0005045500000000, -0.0005606900000000 ]  - [  -0.0017976600000000, -0.0004030800000000, -0.0010977700000000 ]  - [   0.0025314300000000, -0.0013694200000000,  0.0008009700000000 ]  - [  -0.0004272500000000,  0.0000836800000000, -0.0001410800000000 ]  - [  -0.0009763400000000, -0.0008163900000000, -0.0001480300000000 ]  - [   0.0024652900000000, -0.0021453300000000, -0.0000764000000000 ]  - [  -0.0009946600000000,  0.0007339500000000,  0.0004533100000000 ]  - [  -0.0023305000000000, -0.0015725300000000,  0.0029119000000000 ]  - [   0.0007904100000000,  0.0010576400000000,  0.0015849500000000 ]  - [  -0.0007699900000000,  0.0006875000000000,  0.0005925400000000 ]  - [  -0.0001211500000000,  0.0005703000000000, -0.0002908400000000 ]  - [   0.0013372200000000, -0.0008380200000000, -0.0004998800000000 ]  - [  -0.0010893300000000, -0.0011929500000000,  0.0004301800000000 ]  - [   0.0002089100000000, -0.0008521400000000,  0.0002790900000000 ]  - [   0.0003158900000000, -0.0028169700000000,  0.0037822800000000 ]  - [  -0.0010147700000000, -0.0009732800000000,  0.0006284500000000 ]  - [  -0.0011893900000000, -0.0010311500000000,  0.0010380500000000 ]  - [   0.0013354800000000,  0.0018680300000000, -0.0020790000000000 ]  - [  -0.0024882600000000,  0.0008266300000000, -0.0022287300000000 ]  - [  -0.0010377500000000,  0.0011919200000000, -0.0002367900000000 ]  - [   0.0135366000000000,  0.0069744700000000, -0.0026338600000000 ]  - [  -0.0014845000000000,  0.0001694200000000,  0.0005116700000000 ]  - [  -0.0012966200000000,  0.0010103400000000, -0.0007237200000000 ]  - [   0.0000264300000000,  0.0001147300000000,  0.0006616100000000 ]  - [  -0.0012738100000000, -0.0002265500000000,  0.0005114000000000 ]  - [   0.0011540100000000,  0.0001304700000000,  0.0014399200000000 ]  - [  -0.0013683600000000, -0.0000620900000000, -0.0000951700000000 ]  - [  -0.0011985200000000, -0.0000068200000000,  0.0003133800000000 ]  - [   0.0001332900000000, -0.0018713300000000, -0.0028576600000000 ]  - [   0.0011657200000000,  0.0008867100000000,  0.0011369300000000 ]  - [  -0.0012202100000000,  0.0002276200000000, -0.0007071300000000 ]  - [  -0.0026543700000000, -0.0001347900000000,  0.0012822100000000 ]  - [   0.0134435000000000,  0.0058962800000000,  0.0015639700000000 ]  - [  -0.0014785700000000,  0.0000465000000000, -0.0002194000000000 ]  - [  -0.0016678500000000, -0.0007945600000000, -0.0014524400000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0733238100000000, -0.1419689400000000, -0.0018385200000000 ]  - [  -0.0001306400000000, -0.0010664600000000, -0.0005933000000000 ]  - [  -0.0001240500000000, -0.0010651500000000, -0.0006293700000000 ]  - [  -0.0001592500000000, -0.0024213500000000, -0.0006147900000000 ]  - [  -0.0001543400000000, -0.0013348600000000,  0.0000068600000000 ]  - [  -0.0001454900000000, -0.0013330900000000, -0.0012301100000000 ]  - 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