# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a1fb8dd7-fa21-491c-9805-954a706fa36a/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 RbAuCl4 / C2/c (15) / materials id 569442](https://mdr.nims.go.jp/datasets/690612a1-6ad9-4eae-8f94-fafbe070e7ec)

## 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/c"  number: 15  Hall_symbol: "-C 2yc"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,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.148561975000000,    -2.930116985000000,     0.049274085000000 ] # a  - [     6.148561975000000,     2.930116985000000,     0.049274085000000 ] # b  - [    -2.044145530000000,     0.000000000000000,     9.703436520000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.236938050000000,  0.763061950000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.763061950000000,  0.236938050000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Au # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569  - symbol: Cl # 5    coordinates: [  0.320235490000000,  0.803196750000000,  0.929454220000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.804825900000000,  0.730393000000000,  0.849020060000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.196803250000000,  0.679764510000000,  0.570545780000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.679764510000000,  0.196803250000000,  0.070545780000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.195174100000000,  0.269607000000000,  0.150979940000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.269607000000000,  0.195174100000000,  0.650979940000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.730393000000000,  0.804825900000000,  0.349020060000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.803196750000000,  0.320235490000000,  0.429454220000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.081182772554072,    -0.170641651019268,     0.017102126786461 ] # a*  - [     0.081182772554072,     0.170641651019268,     0.017102126786461 ] # b*  - [    -0.000824492812855,     0.000000000000000,     0.102882583365639 ] # c*unit_cell:  lattice:  - [    12.297123950000000,     0.000000000000000,     0.098548170000000 ] # a  - [     0.000000000000000,     5.860233970000000,     0.000000000000000 ] # b  - [    -2.044145530000000,     0.000000000000000,     9.703436520000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.263061950000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.736938050000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.763061950000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.236938050000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Au # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 5  - symbol: Au # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 6  - symbol: Au # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 5  - symbol: Au # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 6  - symbol: Cl # 9    coordinates: [  0.561716120000000,  0.241480630000000,  0.929454220000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.267609450000000,  0.462783550000000,  0.849020060000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.438283880000000,  0.241480630000000,  0.570545780000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.438283880000000,  0.758519370000000,  0.070545780000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.732390550000000,  0.537216450000000,  0.150979940000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.732390550000000,  0.462783550000000,  0.650979940000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.267609450000000,  0.537216450000000,  0.349020060000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.561716120000000,  0.758519370000000,  0.429454220000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.061716120000000,  0.741480630000000,  0.929454220000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 18    coordinates: [  0.767609450000000,  0.962783550000000,  0.849020060000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 19    coordinates: [  0.938283880000000,  0.741480630000000,  0.570545780000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 20    coordinates: [  0.938283880000000,  0.258519370000000,  0.070545780000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 21    coordinates: [  0.232390550000000,  0.037216450000000,  0.150979940000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 22    coordinates: [  0.232390550000000,  0.962783550000000,  0.650979940000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 23    coordinates: [  0.767609450000000,  0.037216450000000,  0.349020060000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 24    coordinates: [  0.061716120000000,  0.258519370000000,  0.429454220000000 ]    mass: 35.453000    reduced_to: 16supercell:  lattice:  - [    12.297123950000000,     0.000000000000000,     0.098548170000000 ] # a  - [     0.000000000000000,    17.580701910000002,     0.000000000000000 ] # b  - [    -4.088291060000000,     0.000000000000000,    19.406873040000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.087687316666667,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.421020650000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.754353983333333,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.087687316666667,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.421020650000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.754353983333333,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.500000000000000,  0.245646016666667,  0.375000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.578979350000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.500000000000000,  0.912312683333333,  0.375000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.245646016666667,  0.875000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 11    coordinates: [  0.500000000000000,  0.578979350000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 12    coordinates: [  0.500000000000000,  0.912312683333333,  0.875000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.254353983333333,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.000000000000000,  0.587687316666667,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.921020650000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.254353983333333,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.587687316666667,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.000000000000000,  0.921020650000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.078979350000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 20    coordinates: [  0.000000000000000,  0.412312683333333,  0.375000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.745646016666667,  0.375000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.078979350000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.412312683333333,  0.875000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 24    coordinates: [  0.000000000000000,  0.745646016666667,  0.875000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Au # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 26    coordinates: [  0.250000000000000,  0.583333333333333,  0.000000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 27    coordinates: [  0.250000000000000,  0.916666666666667,  0.000000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 28    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 29    coordinates: [  0.250000000000000,  0.583333333333333,  0.500000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 30    coordinates: [  0.250000000000000,  0.916666666666667,  0.500000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 31    coordinates: [  0.250000000000000,  0.083333333333333,  0.250000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 32    coordinates: [  0.250000000000000,  0.416666666666667,  0.250000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 34    coordinates: [  0.250000000000000,  0.083333333333333,  0.750000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 35    coordinates: [  0.250000000000000,  0.416666666666667,  0.750000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 37    coordinates: [  0.750000000000000,  0.083333333333333,  0.000000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 38    coordinates: [  0.750000000000000,  0.416666666666667,  0.000000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 40    coordinates: [  0.750000000000000,  0.083333333333333,  0.500000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 41    coordinates: [  0.750000000000000,  0.416666666666667,  0.500000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 42    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 25  - symbol: Au # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 44    coordinates: [  0.750000000000000,  0.583333333333333,  0.250000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 45    coordinates: [  0.750000000000000,  0.916666666666667,  0.250000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 47    coordinates: [  0.750000000000000,  0.583333333333333,  0.750000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 48    coordinates: [  0.750000000000000,  0.916666666666667,  0.750000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Cl # 49    coordinates: [  0.561716120000000,  0.080493543333333,  0.464727110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.561716120000000,  0.413826876666667,  0.464727110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.561716120000000,  0.747160210000000,  0.464727110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.561716120000000,  0.080493543333333,  0.964727110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.561716120000000,  0.413826876666667,  0.964727110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.561716120000000,  0.747160210000000,  0.964727110000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.267609450000000,  0.154261183333333,  0.424510030000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.267609450000000,  0.487594516666667,  0.424510030000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.267609450000000,  0.820927850000000,  0.424510030000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.267609450000000,  0.154261183333333,  0.924510030000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 59    coordinates: [  0.267609450000000,  0.487594516666667,  0.924510030000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 60    coordinates: [  0.267609450000000,  0.820927850000000,  0.924510030000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 61    coordinates: [  0.438283880000000,  0.080493543333333,  0.285272890000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.438283880000000,  0.413826876666667,  0.285272890000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.438283880000000,  0.747160210000000,  0.285272890000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.438283880000000,  0.080493543333333,  0.785272890000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.438283880000000,  0.413826876666667,  0.785272890000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 66    coordinates: [  0.438283880000000,  0.747160210000000,  0.785272890000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 67    coordinates: [  0.438283880000000,  0.252839790000000,  0.035272890000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 68    coordinates: [  0.438283880000000,  0.586173123333333,  0.035272890000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 69    coordinates: [  0.438283880000000,  0.919506456666667,  0.035272890000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 70    coordinates: [  0.438283880000000,  0.252839790000000,  0.535272890000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 71    coordinates: [  0.438283880000000,  0.586173123333333,  0.535272890000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 72    coordinates: [  0.438283880000000,  0.919506456666667,  0.535272890000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 73    coordinates: [  0.732390550000000,  0.179072150000000,  0.075489970000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.732390550000000,  0.512405483333333,  0.075489970000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.732390550000000,  0.845738816666667,  0.075489970000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.732390550000000,  0.179072150000000,  0.575489970000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.732390550000000,  0.512405483333333,  0.575489970000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.732390550000000,  0.845738816666667,  0.575489970000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.732390550000000,  0.154261183333333,  0.325489970000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 80    coordinates: [  0.732390550000000,  0.487594516666667,  0.325489970000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 81    coordinates: [  0.732390550000000,  0.820927850000000,  0.325489970000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 82    coordinates: [  0.732390550000000,  0.154261183333333,  0.825489970000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 83    coordinates: [  0.732390550000000,  0.487594516666667,  0.825489970000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 84    coordinates: [  0.732390550000000,  0.820927850000000,  0.825489970000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 85    coordinates: [  0.267609450000000,  0.179072150000000,  0.174510030000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 86    coordinates: [  0.267609450000000,  0.512405483333333,  0.174510030000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 87    coordinates: [  0.267609450000000,  0.845738816666667,  0.174510030000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 88    coordinates: [  0.267609450000000,  0.179072150000000,  0.674510030000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 89    coordinates: [  0.267609450000000,  0.512405483333333,  0.674510030000000 ]    mass: 35.453000    reduced_to: 85  - 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