# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/878367fc-71e7-4152-8918-f3ba6e0173ea/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 SbSI / Pnma (62) / materials id 23041](https://mdr.nims.go.jp/datasets/cb87a58e-f28d-47ef-8169-cc97f9bbb5ab)

## 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:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.424898990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.034226640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.227820940000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.340586780000000,  0.750000000000000,  0.455728740000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.659413220000000,  0.250000000000000,  0.544271260000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.159413220000000,  0.250000000000000,  0.955728740000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.840586780000000,  0.750000000000000,  0.044271260000000 ]    mass: 32.065000  - symbol: Sb # 5    coordinates: [  0.120981140000000,  0.750000000000000,  0.124689380000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.620981140000000,  0.750000000000000,  0.375310620000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.879018860000000,  0.250000000000000,  0.875310620000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.379018860000000,  0.250000000000000,  0.624689380000000 ]    mass: 121.760000  - symbol: I  # 9    coordinates: [  0.518120360000000,  0.750000000000000,  0.825285370000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.481879640000000,  0.250000000000000,  0.174714630000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.018120360000000,  0.750000000000000,  0.674714630000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.981879640000000,  0.250000000000000,  0.325285370000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.118695785099258,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.247878983814355,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097772536874311 ] # c*unit_cell:  lattice:  - [     8.424898990000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.034226640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.227820940000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.340586780000000,  0.750000000000000,  0.455728740000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.659413220000000,  0.250000000000000,  0.544271260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.159413220000000,  0.250000000000000,  0.955728740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.840586780000000,  0.750000000000000,  0.044271260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.120981140000000,  0.750000000000000,  0.124689380000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.620981140000000,  0.750000000000000,  0.375310620000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.879018860000000,  0.250000000000000,  0.875310620000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.379018860000000,  0.250000000000000,  0.624689380000000 ]    mass: 121.760000    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.518120360000000,  0.750000000000000,  0.825285370000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.481879640000000,  0.250000000000000,  0.174714630000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.018120360000000,  0.750000000000000,  0.674714630000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.981879640000000,  0.250000000000000,  0.325285370000000 ]    mass: 126.904470    reduced_to: 12supercell:  lattice:  - [    16.849797980000002,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.102679920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.455641880000002 ] # c  points:  - symbol: S  # 1    coordinates: [  0.170293390000000,  0.250000000000000,  0.227864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.670293390000000,  0.250000000000000,  0.227864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.170293390000000,  0.583333333333333,  0.227864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.670293390000000,  0.583333333333333,  0.227864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.170293390000000,  0.916666666666667,  0.227864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.670293390000000,  0.916666666666667,  0.227864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.170293390000000,  0.250000000000000,  0.727864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.670293390000000,  0.250000000000000,  0.727864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.170293390000000,  0.583333333333333,  0.727864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.670293390000000,  0.583333333333333,  0.727864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.170293390000000,  0.916666666666667,  0.727864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 12    coordinates: [  0.670293390000000,  0.916666666666667,  0.727864370000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 13    coordinates: [  0.329706610000000,  0.083333333333333,  0.272135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.829706610000000,  0.083333333333333,  0.272135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.329706610000000,  0.416666666666667,  0.272135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.829706610000000,  0.416666666666667,  0.272135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.329706610000000,  0.750000000000000,  0.272135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.829706610000000,  0.750000000000000,  0.272135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.329706610000000,  0.083333333333333,  0.772135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.829706610000000,  0.083333333333333,  0.772135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 21    coordinates: [  0.329706610000000,  0.416666666666667,  0.772135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.829706610000000,  0.416666666666667,  0.772135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 23    coordinates: [  0.329706610000000,  0.750000000000000,  0.772135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 24    coordinates: [  0.829706610000000,  0.750000000000000,  0.772135630000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 25    coordinates: [  0.079706610000000,  0.083333333333333,  0.477864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.579706610000000,  0.083333333333333,  0.477864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.079706610000000,  0.416666666666667,  0.477864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.579706610000000,  0.416666666666667,  0.477864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.079706610000000,  0.750000000000000,  0.477864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.579706610000000,  0.750000000000000,  0.477864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.079706610000000,  0.083333333333333,  0.977864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.579706610000000,  0.083333333333333,  0.977864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.079706610000000,  0.416666666666667,  0.977864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 34    coordinates: [  0.579706610000000,  0.416666666666667,  0.977864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 35    coordinates: [  0.079706610000000,  0.750000000000000,  0.977864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 36    coordinates: [  0.579706610000000,  0.750000000000000,  0.977864370000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 37    coordinates: [  0.420293390000000,  0.250000000000000,  0.022135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.920293390000000,  0.250000000000000,  0.022135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.420293390000000,  0.583333333333333,  0.022135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.920293390000000,  0.583333333333333,  0.022135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.420293390000000,  0.916666666666667,  0.022135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.920293390000000,  0.916666666666667,  0.022135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.420293390000000,  0.250000000000000,  0.522135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.920293390000000,  0.250000000000000,  0.522135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.420293390000000,  0.583333333333333,  0.522135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.920293390000000,  0.583333333333333,  0.522135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.420293390000000,  0.916666666666667,  0.522135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.920293390000000,  0.916666666666667,  0.522135630000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Sb # 49    coordinates: [  0.060490570000000,  0.250000000000000,  0.062344690000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.560490570000000,  0.250000000000000,  0.062344690000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 51    coordinates: [  0.060490570000000,  0.583333333333333,  0.062344690000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 52    coordinates: [  0.560490570000000,  0.583333333333333,  0.062344690000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 53    coordinates: [  0.060490570000000,  0.916666666666667,  0.062344690000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 54    coordinates: [  0.560490570000000,  0.916666666666667,  0.062344690000000 ]    mass: 121.760000    reduced_to: 49  - 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symbol: I  # 119    coordinates: [  0.240939820000000,  0.750000000000000,  0.587357315000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 120    coordinates: [  0.740939820000000,  0.750000000000000,  0.587357315000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 121    coordinates: [  0.009060180000000,  0.250000000000000,  0.337357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 122    coordinates: [  0.509060180000000,  0.250000000000000,  0.337357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 123    coordinates: [  0.009060180000000,  0.583333333333333,  0.337357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 124    coordinates: [  0.509060180000000,  0.583333333333333,  0.337357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 125    coordinates: [  0.009060180000000,  0.916666666666667,  0.337357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 126    coordinates: [  0.509060180000000,  0.916666666666667,  0.337357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 127    coordinates: [  0.009060180000000,  0.250000000000000,  0.837357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 128    coordinates: [  0.509060180000000,  0.250000000000000,  0.837357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 129    coordinates: [  0.009060180000000,  0.583333333333333,  0.837357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 130    coordinates: [  0.509060180000000,  0.583333333333333,  0.837357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 131    coordinates: [  0.009060180000000,  0.916666666666667,  0.837357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 132    coordinates: [  0.509060180000000,  0.916666666666667,  0.837357315000000 ]    mass: 126.904470    reduced_to: 121  - symbol: I  # 133    coordinates: [  0.490939820000000,  0.083333333333333,  0.162642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 134    coordinates: [  0.990939820000000,  0.083333333333333,  0.162642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 135    coordinates: [  0.490939820000000,  0.416666666666667,  0.162642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 136    coordinates: [  0.990939820000000,  0.416666666666667,  0.162642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 137    coordinates: [  0.490939820000000,  0.750000000000000,  0.162642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 138    coordinates: [  0.990939820000000,  0.750000000000000,  0.162642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 139    coordinates: [  0.490939820000000,  0.083333333333333,  0.662642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 140    coordinates: [  0.990939820000000,  0.083333333333333,  0.662642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 141    coordinates: [  0.490939820000000,  0.416666666666667,  0.662642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 142    coordinates: [  0.990939820000000,  0.416666666666667,  0.662642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 143    coordinates: [  0.490939820000000,  0.750000000000000,  0.662642685000000 ]    mass: 126.904470    reduced_to: 133  - symbol: I  # 144    coordinates: [  0.990939820000000,  0.750000000000000,  0.662642685000000 ]    mass: 126.904470    reduced_to: 133born_effective_charge:- # 1 (S)  - [ -1.009255380000000,  0.000000000000000,  0.021290010000000 ]  - [  0.000000000000000, -3.886400460000000,  0.000000000000000 ]  - [  1.127896470000000,  0.000000000000000, -1.762989760000000 ]- # 2 (S)  - [ -1.009255380000000,  0.000000000000000,  0.021290010000000 ]  - [  0.000000000000000, -3.886400460000000,  0.000000000000000 ]  - [  1.127896470000000,  0.000000000000000, -1.762989760000000 ]- # 3 (S)  - [ -1.009255380000000,  0.000000000000000, -0.021290010000000 ]  - [  0.000000000000000, -3.886400460000000,  0.000000000000000 ]  - [ -1.127896470000000,  0.000000000000000, -1.762989760000000 ]- # 4 (S)  - [ -1.009255380000000,  0.000000000000000, -0.021290010000000 ]  - [  0.000000000000000, -3.886400460000000,  0.000000000000000 ]  - [ -1.127896470000000,  0.000000000000000, -1.762989760000000 ]- # 5 (Sb)  - [  2.349603170000000,  0.000000000000000, -0.202851230000000 ]  - [  0.000000000000000,  7.077685490000000,  0.000000000000000 ]  - [  1.291759420000000,  0.000000000000000,  3.877235570000000 ]- # 6 (Sb)  - [  2.349603170000000,  0.000000000000000,  0.202851230000000 ]  - [  0.000000000000000,  7.077685490000000,  0.000000000000000 ]  - [ -1.291759420000000,  0.000000000000000,  3.877235570000000 ]- # 7 (Sb)  - [  2.349603170000000,  0.000000000000000, -0.202851230000000 ]  - [  0.000000000000000,  7.077685490000000,  0.000000000000000 ]  - [  1.291759420000000,  0.000000000000000,  3.877235570000000 ]- # 8 (Sb)  - [  2.349603170000000,  0.000000000000000,  0.202851230000000 ]  - [  0.000000000000000,  7.077685490000000,  0.000000000000000 ]  - [ -1.291759420000000,  0.000000000000000,  3.877235570000000 ]- # 9 (I)  - [ -1.340347790000000,  0.000000000000000, -0.882317660000000 ]  - [  0.000000000000000, -3.191285030000000,  0.000000000000000 ]  - [ -1.106544230000000,  0.000000000000000, -2.114245810000000 ]- # 10 (I)  - [ -1.340347790000000,  0.000000000000000, -0.882317660000000 ]  - [  0.000000000000000, -3.191285030000000,  0.000000000000000 ]  - [ -1.106544230000000,  0.000000000000000, -2.114245810000000 ]- # 11 (I)  - [ -1.340347790000000,  0.000000000000000,  0.882317660000000 ]  - [  0.000000000000000, -3.191285030000000,  0.000000000000000 ]  - [  1.106544230000000,  0.000000000000000, -2.114245810000000 ]- # 12 (I)  - [ -1.340347790000000,  0.000000000000000,  0.882317660000000 ]  - [  0.000000000000000, -3.191285030000000,  0.000000000000000 ]  - [  1.106544230000000,  0.000000000000000, -2.114245810000000 ]dielectric_constant:  - [  8.335131130000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 14.831200940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 11.014197630000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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