# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37ed2941-116f-4859-b4d2-94b75ac4af2d/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 Rh2S3 / R-3c (167) / materials id 974381](https://mdr.nims.go.jp/datasets/81d65d2a-1e6f-4c47-9ae6-62148c20578d)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.964173956666670,     1.711366629999998,     5.189598223333328 ] # a  - [    -2.964173953333330,     1.711366629999998,     5.189598223333328 ] # b  - [    -0.000000003333330,    -3.422733260000002,     5.189598223333328 ] # c  points:  - symbol: Rh # 1    coordinates: [  0.350780910000000,  0.350780900000002,  0.350780910000000 ]    mass: 102.905500  - symbol: Rh # 2    coordinates: [  0.149219090000000,  0.149219100000002,  0.149219090000000 ]    mass: 102.905500  - symbol: Rh # 3    coordinates: [  0.850780910000000,  0.850780910000002,  0.850780910000000 ]    mass: 102.905500  - symbol: Rh # 4    coordinates: [  0.649219100000000,  0.649219090000003,  0.649219100000000 ]    mass: 102.905500  - symbol: S  # 5    coordinates: [  0.450575980000000,  0.049424020000002,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.750000000000000,  0.450575980000002,  0.049424020000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.049424020000000,  0.750000000000002,  0.450575980000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.950575980000000,  0.250000000000003,  0.549424030000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.250000000000000,  0.549424030000003,  0.950575980000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.549424030000000,  0.950575980000003,  0.250000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.168681058396251,     0.097388054356027,     0.064231048144461 ] # a*  - [    -0.168681058396251,     0.097388054684578,     0.064231048144461 ] # b*  - [     0.000000000000000,    -0.194776109040605,     0.064231048144461 ] # c*unit_cell:  lattice:  - [     5.928347910000000,    -0.000000000000000,    -0.000000000000000 ] # a  - [    -2.964173950000000,     5.134099890000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.568794670000001 ] # c  points:  - symbol: Rh # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.684114240000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.815885760000000 ]    mass: 102.905500    reduced_to: 2  - symbol: Rh # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.850780910000000 ]    mass: 102.905500    reduced_to: 3  - symbol: Rh # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.982552430000000 ]    mass: 102.905500    reduced_to: 4  - symbol: Rh # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.017447570000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.149219090000000 ]    mass: 102.905500    reduced_to: 2  - symbol: Rh # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.184114240000000 ]    mass: 102.905500    reduced_to: 3  - symbol: Rh # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.315885760000000 ]    mass: 102.905500    reduced_to: 4  - symbol: Rh # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.350780910000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.482552430000000 ]    mass: 102.905500    reduced_to: 2  - symbol: Rh # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.517447570000000 ]    mass: 102.905500    reduced_to: 3  - symbol: Rh # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.649219090000000 ]    mass: 102.905500    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.700575980000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.000000000000000,  0.700575980000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.299424020000000,  0.299424020000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.033909310000000,  0.367242640000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.333333330000000,  0.966090690000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.632757360000000,  0.666666670000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.367242640000000,  0.333333330000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.666666670000000,  0.033909310000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 21    coordinates: [  0.966090690000000,  0.632757360000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 22    coordinates: [  0.700575980000000,  0.700575980000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 23    coordinates: [  0.000000000000000,  0.299424020000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.299424020000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 25    coordinates: [  0.033909310000000,  0.666666670000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 26    coordinates: [  0.333333330000000,  0.367242640000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 27    coordinates: [  0.632757360000000,  0.966090690000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 28    coordinates: [  0.367242640000000,  0.033909310000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 29    coordinates: [  0.666666670000000,  0.632757360000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 30    coordinates: [  0.966090690000000,  0.333333330000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 18supercell:  lattice:  - [    11.856695820000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.928347900000000,    10.268199780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.568794670000001 ] # c  points:  - symbol: Rh # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.684114240000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.684114240000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.684114240000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.684114240000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.815885760000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.815885760000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.815885760000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.815885760000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.850780910000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.850780910000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.850780910000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.850780910000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.982552430000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.982552430000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.982552430000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.982552430000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.017447570000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.017447570000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.017447570000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.017447570000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.149219090000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.149219090000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.149219090000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.149219090000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.184114240000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.184114240000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.184114240000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.184114240000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.315885760000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.315885760000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.315885760000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.315885760000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.350780910000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.350780910000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.350780910000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.350780910000000 ]    mass: 102.905500    reduced_to: 1  - symbol: Rh # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.482552430000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.482552430000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.482552430000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.482552430000000 ]    mass: 102.905500    reduced_to: 5  - symbol: Rh # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.517447570000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.517447570000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.517447570000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.517447570000000 ]    mass: 102.905500    reduced_to: 9  - symbol: Rh # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.649219090000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.649219090000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.649219090000000 ]    mass: 102.905500    reduced_to: 13  - symbol: Rh # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.649219090000000 ]    mass: 102.905500    reduced_to: 13  - symbol: S  # 49    coordinates: [  0.350287990000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.850287990000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.350287990000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.850287990000000,  0.500000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.000000000000000,  0.350287990000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.500000000000000,  0.350287990000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.850287990000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.850287990000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.149712010000000,  0.149712010000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.649712010000000,  0.149712010000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.149712010000000,  0.649712010000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.649712010000000,  0.649712010000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.016954655000000,  0.183621320000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.516954655000000,  0.183621320000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.016954655000000,  0.683621320000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.516954655000000,  0.683621320000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.166666665000000,  0.483045345000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.666666665000000,  0.483045345000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.166666665000000,  0.983045345000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.666666665000000,  0.983045345000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.316378680000000,  0.333333335000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.816378680000000,  0.333333335000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 71    coordinates: [  0.316378680000000,  0.833333335000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 72    coordinates: [  0.816378680000000,  0.833333335000000,  0.916666670000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 73    coordinates: [  0.183621320000000,  0.166666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.683621320000000,  0.166666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 75    coordinates: [  0.183621320000000,  0.666666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 76    coordinates: [  0.683621320000000,  0.666666665000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 77    coordinates: [  0.333333335000000,  0.016954655000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.833333335000000,  0.016954655000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 79    coordinates: [  0.333333335000000,  0.516954655000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 80    coordinates: [  0.833333335000000,  0.516954655000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 81    coordinates: [  0.483045345000000,  0.316378680000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 82    coordinates: [  0.983045345000000,  0.316378680000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 83    coordinates: [  0.483045345000000,  0.816378680000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 84    coordinates: [  0.983045345000000,  0.816378680000000,  0.083333330000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 85    coordinates: [  0.350287990000000,  0.350287990000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 86    coordinates: [  0.850287990000000,  0.350287990000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 87    coordinates: [  0.350287990000000,  0.850287990000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 88    coordinates: [  0.850287990000000,  0.850287990000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 89    coordinates: [  0.000000000000000,  0.149712010000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 90    coordinates: [  0.500000000000000,  0.149712010000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 91    coordinates: [  0.000000000000000,  0.649712010000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 92    coordinates: [  0.500000000000000,  0.649712010000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 93    coordinates: [  0.149712010000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 94    coordinates: [  0.649712010000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 95    coordinates: [  0.149712010000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 96    coordinates: [  0.649712010000000,  0.500000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 97    coordinates: [  0.016954655000000,  0.333333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 98    coordinates: [  0.516954655000000,  0.333333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 99    coordinates: [  0.016954655000000,  0.833333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 100    coordinates: [  0.516954655000000,  0.833333335000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 101    coordinates: [  0.166666665000000,  0.183621320000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 102    coordinates: [  0.666666665000000,  0.183621320000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 103    coordinates: [  0.166666665000000,  0.683621320000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 104    coordinates: [  0.666666665000000,  0.683621320000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 105    coordinates: [  0.316378680000000,  0.483045345000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 106    coordinates: [  0.816378680000000,  0.483045345000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 107    coordinates: [  0.316378680000000,  0.983045345000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 108    coordinates: [  0.816378680000000,  0.983045345000000,  0.416666670000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 109    coordinates: [  0.183621320000000,  0.016954655000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 110    coordinates: [  0.683621320000000,  0.016954655000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 111    coordinates: [  0.183621320000000,  0.516954655000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 112    coordinates: [  0.683621320000000,  0.516954655000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 113    coordinates: [  0.333333335000000,  0.316378680000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 114    coordinates: [  0.833333335000000,  0.316378680000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 115    coordinates: [  0.333333335000000,  0.816378680000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 116    coordinates: [  0.833333335000000,  0.816378680000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 117    coordinates: [  0.483045345000000,  0.166666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 118    coordinates: [  0.983045345000000,  0.166666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 119    coordinates: [  0.483045345000000,  0.666666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 120    coordinates: [  0.983045345000000,  0.666666665000000,  0.583333330000000 ]    mass: 32.065000    reduced_to: 69born_effective_charge:- # 1 (Rh)  - [ -1.798199280000000, -1.143314900000000,  0.000000000000000 ]  - [  1.143314900000000, -1.798199280000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.998977730000000 ]- # 2 (Rh)  - [ -1.798199278954890,  1.143314898189816,  0.000000000000000 ]  - [ -1.143314901810184, -1.798199281045110, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.998977730000000 ]- # 3 (Rh)  - [ -1.798199278954890,  1.143314898189816,  0.000000000000000 ]  - [ -1.143314901810184, -1.798199281045110, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.998977730000000 ]- # 4 (Rh)  - [ -1.798199280000000, -1.143314900000000,  0.000000000000000 ]  - [  1.143314900000000, -1.798199280000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.998977730000000 ]- # 5 (S)  - [  0.506708410000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.890890630000000,  0.698709400000000 ]  - [ -0.000000000000000,  0.553247970000000,  1.332651820000000 ]- # 6 (S)  - [  1.544845075000000,  0.599368483708755, -0.605100089964519 ]  - [  0.599368482277986,  0.852753965000001, -0.349354699410705 ]  - [ -0.479126796848499, -0.276623985466613,  1.332651820000000 ]- # 7 (S)  - [  1.544845075000001, -0.599368481686712,  0.605100089964518 ]  - [ -0.599368484300029,  0.852753965000000, -0.349354700589295 ]  - [  0.479126796848499, -0.276623984533387,  1.332651819999999 ]- # 8 (S)  - [  1.544845075000001, -0.599368481686712,  0.605100089964518 ]  - [ -0.599368484300029,  0.852753965000000, -0.349354700589295 ]  - [  0.479126796848499, -0.276623984533387,  1.332651819999999 ]- # 9 (S)  - [  1.544845075000000,  0.599368483708755, -0.605100089964519 ]  - [  0.599368482277986,  0.852753965000001, -0.349354699410705 ]  - [ -0.479126796848499, -0.276623985466613,  1.332651820000000 ]- # 10 (S)  - [  0.506708410000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.890890630000000,  0.698709400000000 ]  - [ -0.000000000000000,  0.553247970000000,  1.332651820000000 ]dielectric_constant:  - [ 23.971424070000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 23.971424070000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 23.936252769999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1750254400000000,  0.0002094800000000, -0.0001782600000000 ]  - [   0.0002079100000000, -0.0000597700000000,  0.0001465100000000 ]  - [   0.0004137700000000,  0.0001773900000000,  0.0001693900000000 ]  - [   0.0005060800000000, -0.0001209000000000, -0.0003696900000000 ]  - [  -0.0013101700000000,  0.0024619600000000,  0.0021967100000000 ]  - [  -0.0012941000000000,  0.0062601200000000, -0.0012233900000000 ]  - [  -0.0045149800000000,  0.0043756900000000, -0.0009314700000000 ]  - [  -0.0000026500000000,  0.0010477000000000,  0.0000112400000000 ]  - [  -0.0038654200000000,  0.0025695500000000, -0.0031366800000000 ]  - [  -0.0010438000000000, -0.0009031300000000, -0.0017051200000000 ]  - [  -0.0000512500000000,  0.0002414400000000, -0.0000163100000000 ]  - [  -0.0054463500000000, -0.0015685800000000,  0.0048386600000000 ]  - [   0.0012716000000000,  0.0000069300000000,  0.0000149900000000 ]  - [   0.0012028800000000,  0.0006492300000000,  0.0006817800000000 ]  - [   0.0004025100000000, -0.0010992500000000, -0.0002191300000000 ]  - [  -0.0007070500000000,  0.0004651000000000, -0.0004172000000000 ]  - [   0.0000300700000000,  0.0000922700000000,  0.0000171900000000 ]  - [  -0.0000918400000000,  0.0002083300000000,  0.0002023300000000 ]  - [  -0.0001269100000000,  0.0000421900000000, -0.0002691700000000 ]  - [   0.0012352700000000, -0.0004591100000000, -0.0000142300000000 ]  - [  -0.0001925300000000,  0.0000470900000000,  0.0001844800000000 ]  - [  -0.0001908700000000,  0.0001066000000000, -0.0000554900000000 ]  - [   0.0001321500000000, -0.0003883500000000,  0.0000169600000000 ]  - [  -0.0001402500000000,  0.0000772900000000, -0.0000744600000000 ]  - [  -0.0000793200000000,  0.0001831200000000, -0.0000162200000000 ]  - [  -0.0001859800000000, -0.0001455400000000, -0.0000654800000000 ]  - [  -0.0000398200000000, -0.0000625400000000, -0.0000343500000000 ]  - [  -0.0000398400000000, -0.0002283800000000,  0.0000489300000000 ]  - [  -0.0003789500000000,  0.0002995500000000,  0.0001785200000000 ]  - [  -0.0007754500000000, -0.0000651900000000, -0.0003993700000000 ]  - [  -0.0002658300000000, -0.0002365100000000,  0.0002834700000000 ]  - [   0.0001826800000000,  0.0000004500000000,  0.0000191900000000 ]  - [  -0.0000947300000000, -0.0000254100000000,  0.0000013100000000 ]  - [   0.0000322800000000, -0.0001404100000000, -0.0002019500000000 ]  - [   0.0012110100000000,  0.0004490300000000, -0.0000158200000000 ]  - [  -0.0001319200000000, -0.0001868600000000,  0.0001418700000000 ]  - [   0.0036258100000000,  0.0036939400000000,  0.0001597600000000 ]  - [   0.0011772900000000, -0.0000174400000000,  0.0007914600000000 ]  - [   0.0011584700000000, -0.0000391700000000, -0.0004731200000000 ]  - [   0.0011486800000000, -0.0000158300000000, -0.0002832400000000 ]  - [  -0.0038574600000000, -0.0024401000000000, -0.0001600400000000 ]  - [  -0.0010443000000000,  0.0008544500000000,  0.0038092000000000 ]  - [  -0.0054126000000000,  0.0016513200000000, -0.0037324900000000 ]  - [  -0.0000508100000000,  0.0002349600000000, -0.0000142100000000 ]  - [   0.0082720400000000,  0.0006219200000000,  0.0019332200000000 ]  - [   0.0022525400000000, -0.0041085800000000, -0.0029360800000000 ]  - [  -0.0000206400000000,  0.0000057100000000,  0.0000194300000000 ]  - [   0.0012235600000000,  0.0034853400000000,  0.0009791900000000 ]  - [   0.0303397200000000, -0.0144659400000000,  0.0110513000000000 ]  - [   0.0003614000000000, -0.0002446300000000,  0.0000332600000000 ]  - [  -0.0000296600000000, -0.0000942800000000, -0.0014829400000000 ]  - [  -0.0001826400000000, -0.0004798400000000,  0.0002138700000000 ]  - [   0.0001211300000000,  0.0001042100000000,  0.0003251100000000 ]  - [   0.0303695700000000,  0.0103413100000000,  0.0013309800000000 ]  - [  -0.0011797400000000,  0.0006947800000000,  0.0000131400000000 ]  - [   0.0001280900000000, -0.0004226100000000,  0.0002126300000000 ]  - [   0.0498475800000000, -0.0021841800000000, -0.0115176100000000 ]  - [   0.0001257900000000,  0.0012956400000000,  0.0014955300000000 ]  - [   0.0004633000000000, -0.0004757800000000, -0.0005387000000000 ]  - [   0.0000910100000000, -0.0001409800000000, -0.0002243100000000 ]  - [  -0.0001032500000000, -0.0001075600000000, -0.0001061600000000 ]  - [  -0.0005438800000000, -0.0004338700000000, -0.0005737700000000 ]  - [   0.0010906700000000, -0.0004335000000000, -0.0001020700000000 ]  - [   0.0012135200000000, -0.0006218000000000, -0.0020169100000000 ]  - [  -0.0000243700000000, -0.0012353400000000, -0.0006159900000000 ]  - [   0.0004779900000000, -0.0000583300000000,  0.0002121900000000 ]  - [  -0.0006901300000000,  0.0004333000000000,  0.0002211100000000 ]  - [   0.0009810100000000, -0.0001673200000000,  0.0011148700000000 ]  - [  -0.0014053900000000, -0.0001253000000000,  0.0003813800000000 ]  - [   0.0012226800000000, -0.0018163500000000,  0.0007361600000000 ]  - [   0.0001131500000000,  0.0004219400000000, -0.0001006800000000 ]  - [   0.0006711000000000, -0.0006152700000000,  0.0009032200000000 ]  - [  -0.0004916100000000, -0.0002070000000000,  0.0000931800000000 ]  - [   0.0000745600000000,  0.0000204200000000, -0.0002826400000000 ]  - [   0.0001512600000000,  0.0002640700000000, -0.0000040800000000 ]  - [   0.0005261900000000, -0.0001012100000000,  0.0003796600000000 ]  - [  -0.0000986000000000,  0.0003092700000000, -0.0000971300000000 ]  - [  -0.0000450500000000, -0.0003986300000000, -0.0004093100000000 ]  - [  -0.0000595300000000, -0.0000159900000000,  0.0001574100000000 ]  - [   0.0002841500000000, -0.0001767600000000,  0.0000102700000000 ]  - [   0.0001384100000000, -0.0003124500000000,  0.0000075400000000 ]  - [  -0.0001785400000000, -0.0000963400000000, -0.0000064300000000 ]  - [  -0.0000314100000000,  0.0002182800000000,  0.0000333500000000 ]  - [  -0.0000406700000000,  0.0000910800000000,  0.0001274400000000 ]  - [  -0.0000269300000000, -0.0000501700000000, -0.0000560900000000 ]  - [  -0.0000235200000000, -0.0001266500000000, -0.0000408000000000 ]  - [   0.0000108600000000, -0.0000349300000000,  0.0001223200000000 ]  - [   0.0000037300000000, -0.0000321400000000, -0.0000964700000000 ]  - [   0.0000952800000000, -0.0001747300000000, -0.0001176300000000 ]  - [   0.0000993300000000,  0.0000121100000000,  0.0001173900000000 ]  - [   0.0000195000000000, -0.0000469100000000,  0.0000049700000000 ]  - [   0.0000733300000000, -0.0000277100000000,  0.0000617700000000 ]  - [  -0.0000502900000000,  0.0000927000000000, -0.0000646500000000 ]  - [   0.0000047000000000,  0.0000316500000000,  0.0000346900000000 ]  - [  -0.0000979800000000, -0.0000490900000000,  0.0000358500000000 ]  - [   0.0001426600000000, -0.0000314100000000, -0.0000024900000000 ]  - [   0.0015464100000000,  0.0002885400000000,  0.0000481500000000 ]  - [  -0.0006086200000000, -0.0002756200000000,  0.0002127800000000 ]  - [   0.0004714800000000, -0.0001568700000000,  0.0002259800000000 ]  - [  -0.0000571900000000, -0.0001770200000000,  0.0001672400000000 ]  - [  -0.0002244700000000, -0.0005008000000000, -0.0006325400000000 ]  - [  -0.0002554600000000, -0.0003227700000000, -0.0002790600000000 ]  - [   0.0008093000000000, -0.0009440600000000,  0.0002906300000000 ]  - [  -0.0001515200000000, -0.0000472100000000, -0.0001463000000000 ]  - [  -0.0000519800000000,  0.0003671100000000,  0.0000573700000000 ]  - [   0.0001196800000000,  0.0003120800000000, -0.0003706700000000 ]  - [  -0.0006016600000000, -0.0007553700000000,  0.0003961200000000 ]  - [  -0.0000117800000000, -0.0000579400000000, -0.0000250300000000 ]  - [   0.0217315500000000,  0.0020307500000000,  0.0120948500000000 ]  - [   0.0007288300000000,  0.0006828900000000, -0.0008705200000000 ]  - [  -0.0004554600000000,  0.0001348000000000, -0.0003492900000000 ]  - [  -0.0003798400000000, -0.0004269800000000,  0.0001800600000000 ]  - [   0.0187161400000000, -0.0049909600000000,  0.0082972200000000 ]  - [   0.0002736300000000, -0.0000169500000000,  0.0003039500000000 ]  - [  -0.0004938600000000,  0.0003877500000000,  0.0003049500000000 ]  - [  -0.0002916800000000,  0.0012193200000000,  0.0011495800000000 ]  - [   0.0273787100000000, -0.0039263400000000, -0.0212449600000000 ]  - [  -0.0011712600000000, -0.0001226900000000, -0.0004597900000000 ]  - [  -0.0002837600000000,  0.0000687400000000, -0.0002743900000000 ]  - [   0.0000190100000000,  0.0006967300000000,  0.0000471200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1759683500000000,  0.0002133700000000, -0.0002023000000000 ]  - [  -0.0002055100000000,  0.0000537700000000, -0.0001784400000000 ]  - [  -0.0004178600000000, -0.0001805700000000, -0.0002106500000000 ]  - [  -0.0005261400000000,  0.0001210500000000,  0.0003417400000000 ]  - [   0.0012993300000000, -0.0026247700000000, -0.0022484000000000 ]  - [   0.0013143700000000, -0.0061429800000000,  0.0013151000000000 ]  - [   0.0044314100000000, -0.0043682200000000,  0.0009674500000000 ]  - [   0.0000136200000000, -0.0010743700000000,  0.0000090900000000 ]  - [   0.0039022900000000, -0.0025519500000000,  0.0031272800000000 ]  - [   0.0010540900000000,  0.0008308800000000,  0.0016617800000000 ]  - [   0.0000425100000000, -0.0002383900000000, -0.0000145600000000 ]  - [   0.0054221300000000,  0.0016450600000000, -0.0047877300000000 ]  - [  -0.0012602900000000,  0.0000069200000000,  0.0000132200000000 ]  - [  -0.0011922000000000, -0.0006381400000000, -0.0006542000000000 ]  - [  -0.0004218200000000,  0.0010953100000000,  0.0002597700000000 ]  - [   0.0006992800000000, -0.0004419700000000,  0.0004338600000000 ]  - [  -0.0000328100000000, -0.0001009200000000, -0.0000478400000000 ]  - [   0.0000881800000000, -0.0002111700000000, -0.0002356400000000 ]  - [   0.0001277200000000, -0.0000538300000000,  0.0002408100000000 ]  - [  -0.0012174000000000,  0.0004376800000000, -0.0000121200000000 ]  - [   0.0001876000000000, -0.0000555700000000, -0.0001515000000000 ]  - [   0.0001899700000000, -0.0001116600000000,  0.0000945600000000 ]  - [  -0.0001308700000000,  0.0003837200000000,  0.0000151000000000 ]  - [   0.0001399500000000, -0.0000834000000000,  0.0001041100000000 ]  - [   0.0000821800000000, -0.0001805300000000, -0.0000145200000000 ]  - [   0.0001848500000000,  0.0001511200000000,  0.0000382700000000 ]  - [   0.0000388000000000,  0.0000651400000000, -0.0000008600000000 ]  - [   0.0000388000000000,  0.0002370700000000, -0.0000812900000000 ]  - [   0.0003758300000000, -0.0002951100000000, -0.0001336100000000 ]  - [   0.0007917800000000,  0.0000603400000000,  0.0004355200000000 ]  - 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