# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aae1fbfd-4293-4cb1-90f0-26bb32340fd5/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 BaSc3AgS6 / Pnma (62) / materials id 554796](https://mdr.nims.go.jp/datasets/f4fadd90-8061-4d53-89b4-839f9f255984)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    15.978489950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.051991120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.876268820000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.796508120000000,  0.943000510000000,  0.733584800000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.296508120000000,  0.556999490000000,  0.766415200000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.296508120000000,  0.943000510000000,  0.766415200000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.703491880000000,  0.443000510000000,  0.233584800000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.796508120000000,  0.556999490000000,  0.733584800000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.203491880000000,  0.443000510000000,  0.266415200000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.203491880000000,  0.056999490000000,  0.266415200000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.703491880000000,  0.056999490000000,  0.233584800000000 ]    mass: 137.327000  - symbol: Sc # 9    coordinates: [  0.586639940000000,  0.085743330000000,  0.920873230000000 ]    mass: 44.955912  - symbol: Sc # 10    coordinates: [  0.024072950000000,  0.250000000000000,  0.861876560000000 ]    mass: 44.955912  - symbol: Sc # 11    coordinates: [  0.086639940000000,  0.085743330000000,  0.579126770000000 ]    mass: 44.955912  - symbol: Sc # 12    coordinates: [  0.413360060000000,  0.914256670000000,  0.079126770000000 ]    mass: 44.955912  - symbol: Sc # 13    coordinates: [  0.965023050000000,  0.417401120000000,  0.140966570000000 ]    mass: 44.955912  - symbol: Sc # 14    coordinates: [  0.413360060000000,  0.585743330000000,  0.079126770000000 ]    mass: 44.955912  - symbol: Sc # 15    coordinates: [  0.465023050000000,  0.417401120000000,  0.359033430000000 ]    mass: 44.955912  - symbol: Sc # 16    coordinates: [  0.086639940000000,  0.414256670000000,  0.579126770000000 ]    mass: 44.955912  - symbol: Sc # 17    coordinates: [  0.524072950000000,  0.250000000000000,  0.638123440000000 ]    mass: 44.955912  - symbol: Sc # 18    coordinates: [  0.534976950000000,  0.917401120000000,  0.640966570000000 ]    mass: 44.955912  - symbol: Sc # 19    coordinates: [  0.034976950000000,  0.917401120000000,  0.859033430000000 ]    mass: 44.955912  - symbol: Sc # 20    coordinates: [  0.475927050000000,  0.750000000000000,  0.361876560000000 ]    mass: 44.955912  - symbol: Sc # 21    coordinates: [  0.593930360000000,  0.750000000000000,  0.931725240000000 ]    mass: 44.955912  - symbol: Sc # 22    coordinates: [  0.913360060000000,  0.585743330000000,  0.420873230000000 ]    mass: 44.955912  - symbol: Sc # 23    coordinates: [  0.975927050000000,  0.750000000000000,  0.138123440000000 ]    mass: 44.955912  - symbol: Sc # 24    coordinates: [  0.406069640000000,  0.250000000000000,  0.068274760000000 ]    mass: 44.955912  - symbol: Sc # 25    coordinates: [  0.034976950000000,  0.582598880000000,  0.859033430000000 ]    mass: 44.955912  - symbol: Sc # 26    coordinates: [  0.906069640000000,  0.250000000000000,  0.431725240000000 ]    mass: 44.955912  - symbol: Sc # 27    coordinates: [  0.586639940000000,  0.414256670000000,  0.920873230000000 ]    mass: 44.955912  - symbol: Sc # 28    coordinates: [  0.093930360000000,  0.750000000000000,  0.568274760000000 ]    mass: 44.955912  - symbol: Sc # 29    coordinates: [  0.965023050000000,  0.082598880000000,  0.140966570000000 ]    mass: 44.955912  - symbol: Sc # 30    coordinates: [  0.534976950000000,  0.582598880000000,  0.640966570000000 ]    mass: 44.955912  - symbol: Sc # 31    coordinates: [  0.465023050000000,  0.082598880000000,  0.359033430000000 ]    mass: 44.955912  - symbol: Sc # 32    coordinates: [  0.913360060000000,  0.914256670000000,  0.420873230000000 ]    mass: 44.955912  - symbol: Ag # 33    coordinates: [  0.210562650000000,  0.250000000000000,  0.963149810000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.171869280000000,  0.750000000000000,  0.036451170000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.828130720000000,  0.250000000000000,  0.963548830000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.671869280000000,  0.750000000000000,  0.463548830000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.789437350000000,  0.750000000000000,  0.036850190000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.289437350000000,  0.750000000000000,  0.463149810000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.328130720000000,  0.250000000000000,  0.536451170000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.710562650000000,  0.250000000000000,  0.536850190000000 ]    mass: 107.868200  - symbol: S  # 41    coordinates: [  0.015164180000000,  0.084545400000000,  0.364926600000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.426652130000000,  0.750000000000000,  0.592274190000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.515164180000000,  0.415454600000000,  0.135073400000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.360650810000000,  0.250000000000000,  0.294826770000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.573347870000000,  0.250000000000000,  0.407725810000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.860650810000000,  0.250000000000000,  0.205173230000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.308549530000000,  0.076995670000000,  0.021001170000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.076916930000000,  0.576743510000000,  0.086130580000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.021146010000000,  0.750000000000000,  0.361591020000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.132599410000000,  0.410303840000000,  0.802493660000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.923083070000000,  0.076743510000000,  0.913869420000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.984835820000000,  0.915454600000000,  0.635073400000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.978853990000000,  0.250000000000000,  0.638408980000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.576916930000000,  0.923256490000000,  0.413869420000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.819689080000000,  0.750000000000000,  0.509551170000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.076916930000000,  0.923256490000000,  0.086130580000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.691450470000000,  0.923004330000000,  0.978998830000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.484835820000000,  0.915454600000000,  0.864926600000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.319689080000000,  0.750000000000000,  0.990448830000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.867400590000000,  0.589696160000000,  0.197506340000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.808549530000000,  0.076995670000000,  0.478998830000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.808549530000000,  0.423004330000000,  0.478998830000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.367400590000000,  0.589696160000000,  0.302493660000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.478853990000000,  0.250000000000000,  0.861591020000000 ]    mass: 32.065000  - symbol: S  # 65    coordinates: [  0.180310920000000,  0.250000000000000,  0.490448830000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.515164180000000,  0.084545400000000,  0.135073400000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.984835820000000,  0.584545400000000,  0.635073400000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.132599410000000,  0.089696160000000,  0.802493660000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.423083070000000,  0.423256490000000,  0.586130580000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.484835820000000,  0.584545400000000,  0.864926600000000 ]    mass: 32.065000  - symbol: S  # 71    coordinates: [  0.521146010000000,  0.750000000000000,  0.138408980000000 ]    mass: 32.065000  - symbol: S  # 72    coordinates: [  0.632599410000000,  0.410303840000000,  0.697506340000000 ]    mass: 32.065000  - symbol: S  # 73    coordinates: [  0.680310920000000,  0.250000000000000,  0.009551170000000 ]    mass: 32.065000  - symbol: S  # 74    coordinates: [  0.926652130000000,  0.750000000000000,  0.907725810000000 ]    mass: 32.065000  - symbol: S  # 75    coordinates: [  0.191450470000000,  0.923004330000000,  0.521001170000000 ]    mass: 32.065000  - symbol: S  # 76    coordinates: [  0.423083070000000,  0.076743510000000,  0.586130580000000 ]    mass: 32.065000  - symbol: S  # 77    coordinates: [  0.015164180000000,  0.415454600000000,  0.364926600000000 ]    mass: 32.065000  - symbol: S  # 78    coordinates: [  0.073347870000000,  0.250000000000000,  0.092274190000000 ]    mass: 32.065000  - symbol: S  # 79    coordinates: [  0.139349190000000,  0.750000000000000,  0.794826770000000 ]    mass: 32.065000  - symbol: S  # 80    coordinates: [  0.367400590000000,  0.910303840000000,  0.302493660000000 ]    mass: 32.065000  - symbol: S  # 81    coordinates: [  0.867400590000000,  0.910303840000000,  0.197506340000000 ]    mass: 32.065000  - symbol: S  # 82    coordinates: [  0.191450470000000,  0.576995670000000,  0.521001170000000 ]    mass: 32.065000  - symbol: S  # 83    coordinates: [  0.691450470000000,  0.576995670000000,  0.978998830000000 ]    mass: 32.065000  - symbol: S  # 84    coordinates: [  0.923083070000000,  0.423256490000000,  0.913869420000000 ]    mass: 32.065000  - symbol: S  # 85    coordinates: [  0.576916930000000,  0.576743510000000,  0.413869420000000 ]    mass: 32.065000  - symbol: S  # 86    coordinates: [  0.639349190000000,  0.750000000000000,  0.705173230000000 ]    mass: 32.065000  - symbol: S  # 87    coordinates: [  0.308549530000000,  0.423004330000000,  0.021001170000000 ]    mass: 32.065000  - symbol: S  # 88    coordinates: [  0.632599410000000,  0.089696160000000,  0.697506340000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.062584136744411,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.090481433539190,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.091943295678858 ] # c*unit_cell:  lattice:  - [    15.978489950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.051991120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.876268820000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.796508120000000,  0.943000510000000,  0.733584800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.296508120000000,  0.556999490000000,  0.766415200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.296508120000000,  0.943000510000000,  0.766415200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.703491880000000,  0.443000510000000,  0.233584800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.796508120000000,  0.556999490000000,  0.733584800000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.203491880000000,  0.443000510000000,  0.266415200000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.203491880000000,  0.056999490000000,  0.266415200000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.703491880000000,  0.056999490000000,  0.233584800000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Sc # 9    coordinates: [  0.586639940000000,  0.085743330000000,  0.920873230000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.024072950000000,  0.250000000000000,  0.861876560000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.086639940000000,  0.085743330000000,  0.579126770000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.413360060000000,  0.914256670000000,  0.079126770000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.965023050000000,  0.417401120000000,  0.140966570000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.413360060000000,  0.585743330000000,  0.079126770000000 ]    mass: 44.955912    reduced_to: 14  - symbol: Sc # 15    coordinates: [  0.465023050000000,  0.417401120000000,  0.359033430000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.086639940000000,  0.414256670000000,  0.579126770000000 ]    mass: 44.955912    reduced_to: 16  - symbol: Sc # 17    coordinates: [  0.524072950000000,  0.250000000000000,  0.638123440000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.534976950000000,  0.917401120000000,  0.640966570000000 ]    mass: 44.955912    reduced_to: 18  - symbol: Sc # 19    coordinates: [  0.034976950000000,  0.917401120000000,  0.859033430000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.475927050000000,  0.750000000000000,  0.361876560000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 21    coordinates: [  0.593930360000000,  0.750000000000000,  0.931725240000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 22    coordinates: [  0.913360060000000,  0.585743330000000,  0.420873230000000 ]    mass: 44.955912    reduced_to: 22  - symbol: Sc # 23    coordinates: [  0.975927050000000,  0.750000000000000,  0.138123440000000 ]    mass: 44.955912    reduced_to: 23  - symbol: Sc # 24    coordinates: [  0.406069640000000,  0.250000000000000,  0.068274760000000 ]    mass: 44.955912    reduced_to: 24  - symbol: Sc # 25    coordinates: [  0.034976950000000,  0.582598880000000,  0.859033430000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.906069640000000,  0.250000000000000,  0.431725240000000 ]    mass: 44.955912    reduced_to: 26  - symbol: Sc # 27    coordinates: [  0.586639940000000,  0.414256670000000,  0.920873230000000 ]    mass: 44.955912    reduced_to: 27  - symbol: Sc # 28    coordinates: [  0.093930360000000,  0.750000000000000,  0.568274760000000 ]    mass: 44.955912    reduced_to: 28  - symbol: Sc # 29    coordinates: [  0.965023050000000,  0.082598880000000,  0.140966570000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 30    coordinates: [  0.534976950000000,  0.582598880000000,  0.640966570000000 ]    mass: 44.955912    reduced_to: 30  - symbol: Sc # 31    coordinates: [  0.465023050000000,  0.082598880000000,  0.359033430000000 ]    mass: 44.955912    reduced_to: 31  - symbol: Sc # 32    coordinates: [  0.913360060000000,  0.914256670000000,  0.420873230000000 ]    mass: 44.955912    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.210562650000000,  0.250000000000000,  0.963149810000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.171869280000000,  0.750000000000000,  0.036451170000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.828130720000000,  0.250000000000000,  0.963548830000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.671869280000000,  0.750000000000000,  0.463548830000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.789437350000000,  0.750000000000000,  0.036850190000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.289437350000000,  0.750000000000000,  0.463149810000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.328130720000000,  0.250000000000000,  0.536451170000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.710562650000000,  0.250000000000000,  0.536850190000000 ]    mass: 107.868200    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.015164180000000,  0.084545400000000,  0.364926600000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.426652130000000,  0.750000000000000,  0.592274190000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.515164180000000,  0.415454600000000,  0.135073400000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.360650810000000,  0.250000000000000,  0.294826770000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.573347870000000,  0.250000000000000,  0.407725810000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.860650810000000,  0.250000000000000,  0.205173230000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.308549530000000,  0.076995670000000,  0.021001170000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.076916930000000,  0.576743510000000,  0.086130580000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.021146010000000,  0.750000000000000,  0.361591020000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.132599410000000,  0.410303840000000,  0.802493660000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.923083070000000,  0.076743510000000,  0.913869420000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.984835820000000,  0.915454600000000,  0.635073400000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.978853990000000,  0.250000000000000,  0.638408980000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.576916930000000,  0.923256490000000,  0.413869420000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.819689080000000,  0.750000000000000,  0.509551170000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.076916930000000,  0.923256490000000,  0.086130580000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.691450470000000,  0.923004330000000,  0.978998830000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.484835820000000,  0.915454600000000,  0.864926600000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.319689080000000,  0.750000000000000,  0.990448830000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.867400590000000,  0.589696160000000,  0.197506340000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.808549530000000,  0.076995670000000,  0.478998830000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.808549530000000,  0.423004330000000,  0.478998830000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.367400590000000,  0.589696160000000,  0.302493660000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.478853990000000,  0.250000000000000,  0.861591020000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.180310920000000,  0.250000000000000,  0.490448830000000 ]    mass: 32.065000    reduced_to: 65  - 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symbol: S  # 82    coordinates: [  0.191450470000000,  0.576995670000000,  0.521001170000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.691450470000000,  0.576995670000000,  0.978998830000000 ]    mass: 32.065000    reduced_to: 83  - symbol: S  # 84    coordinates: [  0.923083070000000,  0.423256490000000,  0.913869420000000 ]    mass: 32.065000    reduced_to: 84  - symbol: S  # 85    coordinates: [  0.576916930000000,  0.576743510000000,  0.413869420000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.639349190000000,  0.750000000000000,  0.705173230000000 ]    mass: 32.065000    reduced_to: 86  - symbol: S  # 87    coordinates: [  0.308549530000000,  0.423004330000000,  0.021001170000000 ]    mass: 32.065000    reduced_to: 87  - symbol: S  # 88    coordinates: [  0.632599410000000,  0.089696160000000,  0.697506340000000 ]    mass: 32.065000    reduced_to: 88supercell:  lattice:  - [    15.978489950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.051991120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.876268820000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.796508120000000,  0.943000510000000,  0.733584800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.296508120000000,  0.556999490000000,  0.766415200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.296508120000000,  0.943000510000000,  0.766415200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.703491880000000,  0.443000510000000,  0.233584800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.796508120000000,  0.556999490000000,  0.733584800000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.203491880000000,  0.443000510000000,  0.266415200000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.203491880000000,  0.056999490000000,  0.266415200000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.703491880000000,  0.056999490000000,  0.233584800000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Sc # 9    coordinates: [  0.586639940000000,  0.085743330000000,  0.920873230000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.024072950000000,  0.250000000000000,  0.861876560000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.086639940000000,  0.085743330000000,  0.579126770000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.413360060000000,  0.914256670000000,  0.079126770000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.965023050000000,  0.417401120000000,  0.140966570000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.413360060000000,  0.585743330000000,  0.079126770000000 ]    mass: 44.955912    reduced_to: 14  - symbol: Sc # 15    coordinates: [  0.465023050000000,  0.417401120000000,  0.359033430000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.086639940000000,  0.414256670000000,  0.579126770000000 ]    mass: 44.955912    reduced_to: 16  - symbol: Sc # 17    coordinates: [  0.524072950000000,  0.250000000000000,  0.638123440000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.534976950000000,  0.917401120000000,  0.640966570000000 ]    mass: 44.955912    reduced_to: 18  - symbol: Sc # 19    coordinates: [  0.034976950000000,  0.917401120000000,  0.859033430000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.475927050000000,  0.750000000000000,  0.361876560000000 ]    mass: 44.955912    reduced_to: 20  - symbol: Sc # 21    coordinates: [  0.593930360000000,  0.750000000000000,  0.931725240000000 ]    mass: 44.955912    reduced_to: 21  - symbol: Sc # 22    coordinates: [  0.913360060000000,  0.585743330000000,  0.420873230000000 ]    mass: 44.955912    reduced_to: 22  - symbol: Sc # 23    coordinates: [  0.975927050000000,  0.750000000000000,  0.138123440000000 ]    mass: 44.955912    reduced_to: 23  - 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symbol: Sc # 32    coordinates: [  0.913360060000000,  0.914256670000000,  0.420873230000000 ]    mass: 44.955912    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.210562650000000,  0.250000000000000,  0.963149810000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.171869280000000,  0.750000000000000,  0.036451170000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.828130720000000,  0.250000000000000,  0.963548830000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.671869280000000,  0.750000000000000,  0.463548830000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.789437350000000,  0.750000000000000,  0.036850190000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.289437350000000,  0.750000000000000,  0.463149810000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.328130720000000,  0.250000000000000,  0.536451170000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.710562650000000,  0.250000000000000,  0.536850190000000 ]    mass: 107.868200    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.015164180000000,  0.084545400000000,  0.364926600000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.426652130000000,  0.750000000000000,  0.592274190000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.515164180000000,  0.415454600000000,  0.135073400000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.360650810000000,  0.250000000000000,  0.294826770000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.573347870000000,  0.250000000000000,  0.407725810000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.860650810000000,  0.250000000000000,  0.205173230000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.308549530000000,  0.076995670000000,  0.021001170000000 ]    mass: 32.065000    reduced_to: 47  - 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symbol: S  # 56    coordinates: [  0.076916930000000,  0.923256490000000,  0.086130580000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.691450470000000,  0.923004330000000,  0.978998830000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.484835820000000,  0.915454600000000,  0.864926600000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.319689080000000,  0.750000000000000,  0.990448830000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.867400590000000,  0.589696160000000,  0.197506340000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.808549530000000,  0.076995670000000,  0.478998830000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.808549530000000,  0.423004330000000,  0.478998830000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.367400590000000,  0.589696160000000,  0.302493660000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.478853990000000,  0.250000000000000,  0.861591020000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.180310920000000,  0.250000000000000,  0.490448830000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.515164180000000,  0.084545400000000,  0.135073400000000 ]    mass: 32.065000    reduced_to: 66  - symbol: S  # 67    coordinates: [  0.984835820000000,  0.584545400000000,  0.635073400000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.132599410000000,  0.089696160000000,  0.802493660000000 ]    mass: 32.065000    reduced_to: 68  - symbol: S  # 69    coordinates: [  0.423083070000000,  0.423256490000000,  0.586130580000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.484835820000000,  0.584545400000000,  0.864926600000000 ]    mass: 32.065000    reduced_to: 70  - symbol: S  # 71    coordinates: [  0.521146010000000,  0.750000000000000,  0.138408980000000 ]    mass: 32.065000    reduced_to: 71  - 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symbol: S  # 80    coordinates: [  0.367400590000000,  0.910303840000000,  0.302493660000000 ]    mass: 32.065000    reduced_to: 80  - symbol: S  # 81    coordinates: [  0.867400590000000,  0.910303840000000,  0.197506340000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 82    coordinates: [  0.191450470000000,  0.576995670000000,  0.521001170000000 ]    mass: 32.065000    reduced_to: 82  - symbol: S  # 83    coordinates: [  0.691450470000000,  0.576995670000000,  0.978998830000000 ]    mass: 32.065000    reduced_to: 83  - symbol: S  # 84    coordinates: [  0.923083070000000,  0.423256490000000,  0.913869420000000 ]    mass: 32.065000    reduced_to: 84  - symbol: S  # 85    coordinates: [  0.576916930000000,  0.576743510000000,  0.413869420000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.639349190000000,  0.750000000000000,  0.705173230000000 ]    mass: 32.065000    reduced_to: 86  - symbol: S  # 87    coordinates: [  0.308549530000000,  0.423004330000000,  0.021001170000000 ]    mass: 32.065000    reduced_to: 87  - 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