# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bcf6c2ce-5cf8-4d42-8f04-5e45478922cb/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 SrLi(BS2)3 / Cc (9) / materials id 558219](https://mdr.nims.go.jp/datasets/ae96db2f-faf7-4510-b645-b83afd755f25)

## 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: "Cc"  number: 9  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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.447117900000000,    -4.326014710000000,     0.037865460000000 ] # a  - [     7.447117900000000,     4.326014710000000,     0.037865460000000 ] # b  - [    -3.601751180000000,     0.000000000000000,     6.955079240000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.379173590000000,  0.141357530000000,  0.025469410000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.141357530000000,  0.379173590000000,  0.525469410000000 ]    mass: 87.620000  - symbol: Li # 3    coordinates: [  0.705929190000000,  0.490200830000000,  0.064247730000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.490200830000000,  0.705929190000000,  0.564247730000000 ]    mass: 6.941000  - symbol: B  # 5    coordinates: [  0.029725810000000,  0.013355250000000,  0.061432980000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.837497990000000,  0.759498650000000,  0.956634450000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.759498650000000,  0.837497990000000,  0.456634450000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.247533390000000,  0.602195190000000,  0.972616160000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.013355250000000,  0.029725810000000,  0.561432980000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.602195190000000,  0.247533390000000,  0.472616160000000 ]    mass: 10.811000  - symbol: S  # 11    coordinates: [  0.400236900000000,  0.441385000000000,  0.406581470000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.814891480000000,  0.994206540000000,  0.014044090000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.735407900000000,  0.633436120000000,  0.422496250000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.049412660000000,  0.553158040000000,  0.926904310000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.236631880000000,  0.021054900000000,  0.600980380000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.553158040000000,  0.049412660000000,  0.426904310000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.441385000000000,  0.400236900000000,  0.906581470000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.633436120000000,  0.735407900000000,  0.922496250000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.257217950000000,  0.826633250000000,  0.067102750000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.826633250000000,  0.257217950000000,  0.567102750000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.994206540000000,  0.814891480000000,  0.514044090000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.021054900000000,  0.236631880000000,  0.100980380000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.066963745756862,    -0.115579819653457,     0.034677786114914 ] # a*  - [     0.066963745756862,     0.115579819653457,     0.034677786114914 ] # b*  - [    -0.000729139941878,     0.000000000000000,     0.143402222309397 ] # c*unit_cell:  lattice:  - [    14.894235800000001,     0.000000000000000,     0.075730920000000 ] # a  - [     0.000000000000000,     8.652029420000000,     0.000000000000000 ] # b  - [    -3.601751180000000,     0.000000000000000,     6.955079240000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.260265560000000,  0.881091970000000,  0.025469410000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.260265560000000,  0.118908030000000,  0.525469410000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.760265560000000,  0.381091970000000,  0.025469410000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.760265560000000,  0.618908030000000,  0.525469410000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.598065010000000,  0.892135820000000,  0.064247730000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.598065010000000,  0.107864180000000,  0.564247730000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.098065010000000,  0.392135820000000,  0.064247730000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.098065010000000,  0.607864180000000,  0.564247730000000 ]    mass: 6.941000    reduced_to: 6  - symbol: B  # 9    coordinates: [  0.021540530000000,  0.991814720000000,  0.061432980000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.798498320000000,  0.961000330000000,  0.956634450000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.798498320000000,  0.038999670000000,  0.456634450000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.424864290000000,  0.177330900000000,  0.972616160000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.021540530000000,  0.008185280000000,  0.561432980000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.424864290000000,  0.822669100000000,  0.472616160000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.521540530000000,  0.491814720000000,  0.061432980000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 16    coordinates: [  0.298498320000000,  0.461000330000000,  0.956634450000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 17    coordinates: [  0.298498320000000,  0.538999670000000,  0.456634450000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 18    coordinates: [  0.924864290000000,  0.677330900000000,  0.972616160000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 19    coordinates: [  0.521540530000000,  0.508185280000000,  0.561432980000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 20    coordinates: [  0.924864290000000,  0.322669100000000,  0.472616160000000 ]    mass: 10.811000    reduced_to: 14  - symbol: S  # 21    coordinates: [  0.420810950000000,  0.020574050000000,  0.406581470000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.904549010000000,  0.089657530000000,  0.014044090000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.684422010000000,  0.949014110000000,  0.422496250000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.301285350000000,  0.251872690000000,  0.926904310000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.128843390000000,  0.892211510000000,  0.600980380000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.301285350000000,  0.748127310000000,  0.426904310000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.420810950000000,  0.979425950000000,  0.906581470000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.684422010000000,  0.050985890000000,  0.922496250000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.541925600000000,  0.284707650000000,  0.067102750000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.541925600000000,  0.715292350000000,  0.567102750000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.904549010000000,  0.910342470000000,  0.514044090000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.128843390000000,  0.107788490000000,  0.100980380000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.920810950000000,  0.520574050000000,  0.406581470000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 34    coordinates: [  0.404549010000000,  0.589657530000000,  0.014044090000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 35    coordinates: [  0.184422010000000,  0.449014110000000,  0.422496250000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.801285350000000,  0.751872690000000,  0.926904310000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 37    coordinates: [  0.628843390000000,  0.392211510000000,  0.600980380000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.801285350000000,  0.248127310000000,  0.426904310000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.920810950000000,  0.479425950000000,  0.906581470000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.184422010000000,  0.550985890000000,  0.922496250000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.041925600000000,  0.784707650000000,  0.067102750000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.041925600000000,  0.215292350000000,  0.567102750000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 43    coordinates: [  0.404549010000000,  0.410342470000000,  0.514044090000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 44    coordinates: [  0.628843390000000,  0.607788490000000,  0.100980380000000 ]    mass: 32.065000    reduced_to: 32supercell:  lattice:  - [    14.894235800000001,     0.000000000000000,     0.075730920000000 ] # a  - [     0.000000000000000,     8.652029420000000,     0.000000000000000 ] # b  - [    -7.203502360000000,     0.000000000000000,    13.910158480000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.260265560000000,  0.881091970000000,  0.012734705000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.260265560000000,  0.881091970000000,  0.512734705000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.260265560000000,  0.118908030000000,  0.262734705000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.260265560000000,  0.118908030000000,  0.762734705000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 5    coordinates: [  0.760265560000000,  0.381091970000000,  0.012734705000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.760265560000000,  0.381091970000000,  0.512734705000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 7    coordinates: [  0.760265560000000,  0.618908030000000,  0.262734705000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 8    coordinates: [  0.760265560000000,  0.618908030000000,  0.762734705000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.598065010000000,  0.892135820000000,  0.032123865000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.598065010000000,  0.892135820000000,  0.532123865000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.598065010000000,  0.107864180000000,  0.282123865000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.598065010000000,  0.107864180000000,  0.782123865000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.098065010000000,  0.392135820000000,  0.032123865000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.098065010000000,  0.392135820000000,  0.532123865000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.098065010000000,  0.607864180000000,  0.282123865000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 16    coordinates: [  0.098065010000000,  0.607864180000000,  0.782123865000000 ]    mass: 6.941000    reduced_to: 11  - symbol: B  # 17    coordinates: [  0.021540530000000,  0.991814720000000,  0.030716490000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.021540530000000,  0.991814720000000,  0.530716490000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 19    coordinates: [  0.798498320000000,  0.961000330000000,  0.478317225000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.798498320000000,  0.961000330000000,  0.978317225000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 21    coordinates: [  0.798498320000000,  0.038999670000000,  0.228317225000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.798498320000000,  0.038999670000000,  0.728317225000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 23    coordinates: [  0.424864290000000,  0.177330900000000,  0.486308080000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.424864290000000,  0.177330900000000,  0.986308080000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.021540530000000,  0.008185280000000,  0.280716490000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.021540530000000,  0.008185280000000,  0.780716490000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.424864290000000,  0.822669100000000,  0.236308080000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.424864290000000,  0.822669100000000,  0.736308080000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.521540530000000,  0.491814720000000,  0.030716490000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 30    coordinates: [  0.521540530000000,  0.491814720000000,  0.530716490000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 31    coordinates: [  0.298498320000000,  0.461000330000000,  0.478317225000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 32    coordinates: [  0.298498320000000,  0.461000330000000,  0.978317225000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 33    coordinates: [  0.298498320000000,  0.538999670000000,  0.228317225000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 34    coordinates: [  0.298498320000000,  0.538999670000000,  0.728317225000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 35    coordinates: [  0.924864290000000,  0.677330900000000,  0.486308080000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 36    coordinates: [  0.924864290000000,  0.677330900000000,  0.986308080000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 37    coordinates: [  0.521540530000000,  0.508185280000000,  0.280716490000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.521540530000000,  0.508185280000000,  0.780716490000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 39    coordinates: [  0.924864290000000,  0.322669100000000,  0.236308080000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.924864290000000,  0.322669100000000,  0.736308080000000 ]    mass: 10.811000    reduced_to: 27  - symbol: S  # 41    coordinates: [  0.420810950000000,  0.020574050000000,  0.203290735000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.420810950000000,  0.020574050000000,  0.703290735000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.904549010000000,  0.089657530000000,  0.007022045000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.904549010000000,  0.089657530000000,  0.507022045000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.684422010000000,  0.949014110000000,  0.211248125000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.684422010000000,  0.949014110000000,  0.711248125000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.301285350000000,  0.251872690000000,  0.463452155000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.301285350000000,  0.251872690000000,  0.963452155000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.128843390000000,  0.892211510000000,  0.300490190000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.128843390000000,  0.892211510000000,  0.800490190000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.301285350000000,  0.748127310000000,  0.213452155000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.301285350000000,  0.748127310000000,  0.713452155000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.420810950000000,  0.979425950000000,  0.453290735000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.420810950000000,  0.979425950000000,  0.953290735000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.684422010000000,  0.050985890000000,  0.461248125000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.684422010000000,  0.050985890000000,  0.961248125000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.541925600000000,  0.284707650000000,  0.033551375000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.541925600000000,  0.284707650000000,  0.533551375000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.541925600000000,  0.715292350000000,  0.283551375000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.541925600000000,  0.715292350000000,  0.783551375000000 ]    mass: 32.065000    reduced_to: 59  - 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