# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/867c682e-6cdf-4bf0-89cc-5c9dacd6c0e9/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 SnH22(Cl3O5)2 / P2_1/c (14) / materials id 554808](https://mdr.nims.go.jp/datasets/826f1052-2614-43a8-965a-f9579bbb45a6)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.882505990000000,     0.000000000000000,     0.001751280000000 ] # a  - [     0.000000000000000,     7.101371730000000,     0.000000000000000 ] # b  - [    -8.195647080000001,     0.000000000000000,    13.769744120000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: H  # 3    coordinates: [  0.461478230000000,  0.608812010000000,  0.243280090000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.538521770000000,  0.391187990000000,  0.756719910000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.365732800000000,  0.705666800000000,  0.137647210000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.862274490000000,  0.757471560000000,  0.212110520000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.538521770000000,  0.108812010000000,  0.256719910000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.862274490000000,  0.742528440000000,  0.712110520000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.524342780000000,  0.504978250000000,  0.143339570000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.138022710000000,  0.110365660000000,  0.412177980000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.967915770000000,  0.491480670000000,  0.186902960000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.861977290000000,  0.889634340000000,  0.587822020000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.321949380000000,  0.490825930000000,  0.308648120000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.138022710000000,  0.389634340000000,  0.912177980000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.032084230000000,  0.508519330000000,  0.813097040000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.838264680000000,  0.804669590000000,  0.302419880000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.310124840000000,  0.536135230000000,  0.879299900000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.529257060000000,  0.991866980000000,  0.889608770000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.032084230000000,  0.991480670000000,  0.313097040000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.580021910000000,  0.225030410000000,  0.631061790000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.161735320000000,  0.304669590000000,  0.197580120000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.634267200000000,  0.205666800000000,  0.362352790000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.161735320000000,  0.195330410000000,  0.697580120000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.580021910000000,  0.274969590000000,  0.131061790000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.310124840000000,  0.963864770000000,  0.379299900000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.461478230000000,  0.891187990000000,  0.743280090000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.419978090000000,  0.774969590000000,  0.368938210000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.634267200000000,  0.294333200000000,  0.862352790000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.689875160000000,  0.036135230000000,  0.620700100000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.470742940000000,  0.491866980000000,  0.610391230000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.365732800000000,  0.794333200000000,  0.637647210000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.678050620000000,  0.990825930000000,  0.191351880000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.529257060000000,  0.508133020000000,  0.389608770000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.321949380000000,  0.009174070000000,  0.808648120000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.419978090000000,  0.725030410000000,  0.868938210000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.861977290000000,  0.610365660000000,  0.087822020000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.689875160000000,  0.463864770000000,  0.120700100000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.838264680000000,  0.695330410000000,  0.802419880000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.137725510000000,  0.257471560000000,  0.287889480000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.475657220000000,  0.004978250000000,  0.356660430000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.470742940000000,  0.008133020000000,  0.110391230000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.137725510000000,  0.242528440000000,  0.787889480000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.475657220000000,  0.495021750000000,  0.856660430000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.967915770000000,  0.008519330000000,  0.686902960000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.524342780000000,  0.995021750000000,  0.643339570000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.678050620000000,  0.509174070000000,  0.691351880000000 ]    mass: 1.007940  - symbol: Cl # 47    coordinates: [  0.845384040000000,  0.802786030000000,  0.447273030000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.855357990000000,  0.102293870000000,  0.833354500000000 ]    mass: 35.453000  - symbol: Cl # 49    coordinates: [  0.154615960000000,  0.302786030000000,  0.052726970000000 ]    mass: 35.453000  - symbol: Cl # 50    coordinates: [  0.753502150000000,  0.371379810000000,  0.511905680000000 ]    mass: 35.453000  - symbol: Cl # 51    coordinates: [  0.144642010000000,  0.602293870000000,  0.666645500000000 ]    mass: 35.453000  - symbol: Cl # 52    coordinates: [  0.753502150000000,  0.128620190000000,  0.011905680000000 ]    mass: 35.453000  - symbol: Cl # 53    coordinates: [  0.855357990000000,  0.397706130000000,  0.333354500000000 ]    mass: 35.453000  - symbol: Cl # 54    coordinates: [  0.246497850000000,  0.628620190000000,  0.488094320000000 ]    mass: 35.453000  - symbol: Cl # 55    coordinates: [  0.154615960000000,  0.197213970000000,  0.552726970000000 ]    mass: 35.453000  - symbol: Cl # 56    coordinates: [  0.845384040000000,  0.697213970000000,  0.947273030000000 ]    mass: 35.453000  - symbol: Cl # 57    coordinates: [  0.144642010000000,  0.897706130000000,  0.166645500000000 ]    mass: 35.453000  - symbol: Cl # 58    coordinates: [  0.246497850000000,  0.871379810000000,  0.988094320000000 ]    mass: 35.453000  - symbol: O  # 59    coordinates: [  0.429375170000000,  0.924469510000000,  0.835126780000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.526301740000000,  0.359380900000000,  0.814441510000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.859173210000000,  0.928375240000000,  0.646413480000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.140826790000000,  0.071624760000000,  0.353586520000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.570624830000000,  0.424469510000000,  0.664873220000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.473698260000000,  0.859380900000000,  0.685558490000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.140826790000000,  0.428375240000000,  0.853586520000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.854392410000000,  0.864299160000000,  0.251690390000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.859173210000000,  0.571624760000000,  0.146413480000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.526301740000000,  0.140619100000000,  0.314441510000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.429149660000000,  0.587833220000000,  0.892601300000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.145607590000000,  0.135700840000000,  0.748309610000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.429375170000000,  0.575530490000000,  0.335126780000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.429149660000000,  0.912166780000000,  0.392601300000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.854392410000000,  0.635700840000000,  0.751690390000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.473698260000000,  0.640619100000000,  0.185558490000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.570624830000000,  0.075530490000000,  0.164873220000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.570850340000000,  0.087833220000000,  0.607398700000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.145607590000000,  0.364299160000000,  0.248309610000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.570850340000000,  0.412166780000000,  0.107398700000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.112567631974322,     0.000000000000000,     0.066999399280984 ] # a*  - [     0.000000000000000,     0.140817864212834,     0.000000000000000 ] # b*  - [    -0.000014316710667,     0.000000000000000,     0.072614469562999 ] # c*unit_cell:  lattice:  - [     8.882505990000000,     0.000000000000000,     0.001751280000000 ] # a  - [     0.000000000000000,     7.101371730000000,     0.000000000000000 ] # b  - [    -8.195647080000001,     0.000000000000000,    13.769744120000000 ] # c  points:  - symbol: Sn # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 1  - symbol: Sn # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.461478230000000,  0.608812010000000,  0.243280090000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.538521770000000,  0.391187990000000,  0.756719910000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.365732800000000,  0.705666800000000,  0.137647210000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.862274490000000,  0.757471560000000,  0.212110520000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.538521770000000,  0.108812010000000,  0.256719910000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.862274490000000,  0.742528440000000,  0.712110520000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.524342780000000,  0.504978250000000,  0.143339570000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.138022710000000,  0.110365660000000,  0.412177980000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.967915770000000,  0.491480670000000,  0.186902960000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.861977290000000,  0.889634340000000,  0.587822020000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.321949380000000,  0.490825930000000,  0.308648120000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.138022710000000,  0.389634340000000,  0.912177980000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.032084230000000,  0.508519330000000,  0.813097040000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.838264680000000,  0.804669590000000,  0.302419880000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.310124840000000,  0.536135230000000,  0.879299900000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.529257060000000,  0.991866980000000,  0.889608770000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.032084230000000,  0.991480670000000,  0.313097040000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.580021910000000,  0.225030410000000,  0.631061790000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.161735320000000,  0.304669590000000,  0.197580120000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.634267200000000,  0.205666800000000,  0.362352790000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.161735320000000,  0.195330410000000,  0.697580120000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.580021910000000,  0.274969590000000,  0.131061790000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.310124840000000,  0.963864770000000,  0.379299900000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.461478230000000,  0.891187990000000,  0.743280090000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.419978090000000,  0.774969590000000,  0.368938210000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.634267200000000,  0.294333200000000,  0.862352790000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.689875160000000,  0.036135230000000,  0.620700100000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.470742940000000,  0.491866980000000,  0.610391230000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.365732800000000,  0.794333200000000,  0.637647210000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.678050620000000,  0.990825930000000,  0.191351880000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.529257060000000,  0.508133020000000,  0.389608770000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.321949380000000,  0.009174070000000,  0.808648120000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.419978090000000,  0.725030410000000,  0.868938210000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.861977290000000,  0.610365660000000,  0.087822020000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.689875160000000,  0.463864770000000,  0.120700100000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.838264680000000,  0.695330410000000,  0.802419880000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.137725510000000,  0.257471560000000,  0.287889480000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.475657220000000,  0.004978250000000,  0.356660430000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.470742940000000,  0.008133020000000,  0.110391230000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.137725510000000,  0.242528440000000,  0.787889480000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.475657220000000,  0.495021750000000,  0.856660430000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.967915770000000,  0.008519330000000,  0.686902960000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.524342780000000,  0.995021750000000,  0.643339570000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.678050620000000,  0.509174070000000,  0.691351880000000 ]    mass: 1.007940    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.845384040000000,  0.802786030000000,  0.447273030000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.855357990000000,  0.102293870000000,  0.833354500000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.154615960000000,  0.302786030000000,  0.052726970000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.753502150000000,  0.371379810000000,  0.511905680000000 ]    mass: 35.453000    reduced_to: 50  - symbol: Cl # 51    coordinates: [  0.144642010000000,  0.602293870000000,  0.666645500000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.753502150000000,  0.128620190000000,  0.011905680000000 ]    mass: 35.453000    reduced_to: 52  - symbol: Cl # 53    coordinates: [  0.855357990000000,  0.397706130000000,  0.333354500000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.246497850000000,  0.628620190000000,  0.488094320000000 ]    mass: 35.453000    reduced_to: 54  - symbol: Cl # 55    coordinates: [  0.154615960000000,  0.197213970000000,  0.552726970000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.845384040000000,  0.697213970000000,  0.947273030000000 ]    mass: 35.453000    reduced_to: 56  - symbol: Cl # 57    coordinates: [  0.144642010000000,  0.897706130000000,  0.166645500000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.246497850000000,  0.871379810000000,  0.988094320000000 ]    mass: 35.453000    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.429375170000000,  0.924469510000000,  0.835126780000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.526301740000000,  0.359380900000000,  0.814441510000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.859173210000000,  0.928375240000000,  0.646413480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.140826790000000,  0.071624760000000,  0.353586520000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.570624830000000,  0.424469510000000,  0.664873220000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.473698260000000,  0.859380900000000,  0.685558490000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.140826790000000,  0.428375240000000,  0.853586520000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.854392410000000,  0.864299160000000,  0.251690390000000 ]    mass: 15.999400    reduced_to: 66  - 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