# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/059e05ae-11a8-4c25-94ff-54aa38ec281f/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 SbSCl9 / C2/m (12) / materials id 557809](https://mdr.nims.go.jp/datasets/e3def4cb-6d76-4df6-aec0-17a0b977e7a0)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.548733930000000,    -3.862333590000000,     0.036974355000000 ] # a  - [     6.548733930000000,     3.862333590000000,     0.036974355000000 ] # b  - [    -4.290924850000000,     0.000000000000000,    13.021032940000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: S  # 3    coordinates: [  0.160464060000000,  0.160464060000000,  0.721386230000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.839535940000000,  0.839535940000000,  0.278613770000000 ]    mass: 32.065000  - symbol: Cl # 5    coordinates: [  0.566527570000000,  0.968135710000000,  0.191798040000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.296260530000000,  0.735225450000000,  0.381952400000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.264774550000000,  0.703739470000000,  0.618047600000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.968135710000000,  0.566527570000000,  0.191798040000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.735225450000000,  0.296260530000000,  0.381952400000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.308529660000000,  0.308529660000000,  0.425765620000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.774334260000000,  0.774334260000000,  0.393350390000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.031864290000000,  0.433472430000000,  0.808201960000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.694842970000000,  0.305157030000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.703739470000000,  0.264774550000000,  0.618047600000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.433472430000000,  0.031864290000000,  0.808201960000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.225665740000000,  0.225665740000000,  0.606649610000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.193989190000000,  0.193989190000000,  0.045786400000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.016528500000000,  0.016528500000000,  0.179594290000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.691470340000000,  0.691470340000000,  0.574234380000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.806010810000000,  0.806010810000000,  0.954213600000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.305157030000000,  0.694842970000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.983471500000000,  0.983471500000000,  0.820405710000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.076208843141358,    -0.129455415579471,     0.025113707977841 ] # a*  - [     0.076208843141358,     0.129455415579471,     0.025113707977841 ] # b*  - [    -0.000432803270437,    -0.000000000000000,     0.076656197575960 ] # c*unit_cell:  lattice:  - [    13.097467860000000,     0.000000000000000,     0.073948710000000 ] # a  - [     0.000000000000000,     7.724667180000000,     0.000000000000000 ] # b  - [    -4.290924850000000,     0.000000000000000,    13.021032940000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.660464060000000,  0.500000000000000,  0.721386230000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.339535940000000,  0.500000000000000,  0.278613770000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.160464060000000,  0.000000000000000,  0.721386230000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.839535940000000,  0.000000000000000,  0.278613770000000 ]    mass: 32.065000    reduced_to: 6  - symbol: Cl # 9    coordinates: [  0.267331640000000,  0.700804070000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.015742990000000,  0.719482460000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.984257010000000,  0.719482460000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.267331640000000,  0.299195930000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.015742990000000,  0.280517540000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.808529660000000,  0.500000000000000,  0.425765620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.274334260000000,  0.500000000000000,  0.393350390000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.732668360000000,  0.700804070000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.305157030000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.984257010000000,  0.280517540000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.732668360000000,  0.299195930000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.725665740000000,  0.500000000000000,  0.606649610000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.693989190000000,  0.500000000000000,  0.045786400000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.516528500000000,  0.500000000000000,  0.179594290000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.191470340000000,  0.500000000000000,  0.574234380000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.306010810000000,  0.500000000000000,  0.954213600000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.694842970000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.483471500000000,  0.500000000000000,  0.820405710000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.767331640000000,  0.200804070000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 28    coordinates: [  0.515742990000000,  0.219482460000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 29    coordinates: [  0.484257010000000,  0.219482460000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 30    coordinates: [  0.767331640000000,  0.799195930000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 31    coordinates: [  0.515742990000000,  0.780517540000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 32    coordinates: [  0.308529660000000,  0.000000000000000,  0.425765620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 33    coordinates: [  0.774334260000000,  0.000000000000000,  0.393350390000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 34    coordinates: [  0.232668360000000,  0.200804070000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 35    coordinates: [  0.500000000000000,  0.805157030000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.484257010000000,  0.780517540000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.232668360000000,  0.799195930000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 38    coordinates: [  0.225665740000000,  0.000000000000000,  0.606649610000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 39    coordinates: [  0.193989190000000,  0.000000000000000,  0.045786400000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 40    coordinates: [  0.016528500000000,  0.000000000000000,  0.179594290000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 41    coordinates: [  0.691470340000000,  0.000000000000000,  0.574234380000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 42    coordinates: [  0.806010810000000,  0.000000000000000,  0.954213600000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 43    coordinates: [  0.500000000000000,  0.194842970000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 44    coordinates: [  0.983471500000000,  0.000000000000000,  0.820405710000000 ]    mass: 35.453000    reduced_to: 26supercell:  lattice:  - [    13.097467860000000,     0.000000000000000,     0.073948710000000 ] # a  - [     0.000000000000000,    15.449334360000000,     0.000000000000000 ] # b  - [    -4.290924850000000,     0.000000000000000,    13.021032940000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: S  # 9    coordinates: [  0.660464060000000,  0.250000000000000,  0.721386230000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.660464060000000,  0.750000000000000,  0.721386230000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.339535940000000,  0.250000000000000,  0.278613770000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.339535940000000,  0.750000000000000,  0.278613770000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.160464060000000,  0.000000000000000,  0.721386230000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.160464060000000,  0.500000000000000,  0.721386230000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.839535940000000,  0.000000000000000,  0.278613770000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 16    coordinates: [  0.839535940000000,  0.500000000000000,  0.278613770000000 ]    mass: 32.065000    reduced_to: 11  - symbol: Cl # 17    coordinates: [  0.267331640000000,  0.350402035000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.267331640000000,  0.850402035000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.015742990000000,  0.359741230000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.015742990000000,  0.859741230000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.984257010000000,  0.359741230000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.984257010000000,  0.859741230000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.267331640000000,  0.149597965000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.267331640000000,  0.649597965000000,  0.191798040000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.015742990000000,  0.140258770000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.015742990000000,  0.640258770000000,  0.381952400000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.808529660000000,  0.250000000000000,  0.425765620000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.808529660000000,  0.750000000000000,  0.425765620000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.274334260000000,  0.250000000000000,  0.393350390000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.274334260000000,  0.750000000000000,  0.393350390000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.732668360000000,  0.350402035000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.732668360000000,  0.850402035000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.152578515000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.000000000000000,  0.652578515000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.984257010000000,  0.140258770000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.984257010000000,  0.640258770000000,  0.618047600000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.732668360000000,  0.149597965000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.732668360000000,  0.649597965000000,  0.808201960000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.725665740000000,  0.250000000000000,  0.606649610000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.725665740000000,  0.750000000000000,  0.606649610000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.693989190000000,  0.250000000000000,  0.045786400000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.693989190000000,  0.750000000000000,  0.045786400000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.516528500000000,  0.250000000000000,  0.179594290000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.516528500000000,  0.750000000000000,  0.179594290000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.191470340000000,  0.250000000000000,  0.574234380000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.191470340000000,  0.750000000000000,  0.574234380000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.306010810000000,  0.250000000000000,  0.954213600000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.306010810000000,  0.750000000000000,  0.954213600000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.000000000000000,  0.347421485000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.000000000000000,  0.847421485000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.483471500000000,  0.250000000000000,  0.820405710000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.483471500000000,  0.750000000000000,  0.820405710000000 ]    mass: 35.453000    reduced_to: 51  - 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