# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d9b5189-f61d-47d0-8c5c-b6dcab72eb12/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 SbH3OF6 / I2_13 (199) / materials id 643579](https://mdr.nims.go.jp/datasets/2fb0aa39-03db-4985-b905-84dd23443ec6)

## 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: "I2_13"  number: 199  Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.056496970000000,     5.056496970000000,     5.056496970000000 ] # a  - [     5.056496970000000,    -5.056496970000000,     5.056496970000000 ] # b  - [     5.056496970000000,     5.056496970000000,    -5.056496970000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000985660000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.000000000000000,  0.000985660000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.000985660000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.499014340000000,  0.499014340000000,  0.499014340000000 ]    mass: 121.760000  - symbol: H  # 5    coordinates: [  0.370480400000000,  0.971576580000000,  0.509885380000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.601096180000000,  0.129519600000000,  0.639404980000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.528423420000000,  0.898903820000000,  0.538308800000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.129519600000000,  0.639404980000000,  0.601096180000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.898903820000000,  0.538308800000000,  0.528423420000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.971576580000000,  0.509885380000000,  0.370480400000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.538308800000000,  0.528423420000000,  0.898903820000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.509885380000000,  0.370480400000000,  0.971576580000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.639404980000000,  0.601096180000000,  0.129519600000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.961691200000000,  0.860595020000000,  0.990114620000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.990114620000000,  0.961691200000000,  0.860595020000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.860595020000000,  0.990114620000000,  0.961691200000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.531921640000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.531921640000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.531921640000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.968078360000000,  0.968078360000000,  0.968078360000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.669054350000000,  0.208337370000000,  0.243528100000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.539283020000000,  0.830945650000000,  0.074473750000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.291662630000000,  0.960716980000000,  0.035190730000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.830945650000000,  0.074473750000000,  0.539283020000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.960716980000000,  0.035190730000000,  0.291662630000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.208337370000000,  0.243528100000000,  0.669054350000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.035190730000000,  0.291662630000000,  0.960716980000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.243528100000000,  0.669054350000000,  0.208337370000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.074473750000000,  0.539283020000000,  0.830945650000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.464809270000000,  0.425526250000000,  0.256471900000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.256471900000000,  0.464809270000000,  0.425526250000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.425526250000000,  0.256471900000000,  0.464809270000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.334942380000000,  0.801171260000000,  0.742948300000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.466228880000000,  0.165057620000000,  0.908005920000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.698828740000000,  0.033771120000000,  0.941777040000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.165057620000000,  0.908005920000000,  0.466228880000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.033771120000000,  0.941777040000000,  0.698828740000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.801171260000000,  0.742948300000000,  0.334942380000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.941777040000000,  0.698828740000000,  0.033771120000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.742948300000000,  0.334942380000000,  0.801171260000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.908005920000000,  0.466228880000000,  0.165057620000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.558222960000000,  0.591994080000000,  0.757051700000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.757051700000000,  0.558222960000000,  0.591994080000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.591994080000000,  0.757051700000000,  0.558222960000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098882685575900,     0.098882685575900 ] # a*  - [     0.098882685575900,     0.000000000000000,     0.098882685575900 ] # b*  - [     0.098882685575900,     0.098882685575900,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.112993940000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.112993940000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.112993940000001 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.750492830000000,  0.250492830000000,  0.249507170000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.250492830000000,  0.249507170000000,  0.750492830000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.249507170000000,  0.750492830000000,  0.250492830000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.249507170000000,  0.249507170000000,  0.249507170000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.250492830000000,  0.750492830000000,  0.749507170000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 6    coordinates: [  0.750492830000000,  0.749507170000000,  0.250492830000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 7    coordinates: [  0.749507170000000,  0.250492830000000,  0.750492830000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 8    coordinates: [  0.749507170000000,  0.749507170000000,  0.749507170000000 ]    mass: 121.760000    reduced_to: 4  - symbol: H  # 9    coordinates: [  0.555490780000000,  0.954394600000000,  0.416085800000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.083914200000000,  0.555490780000000,  0.045605400000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.454394600000000,  0.083914200000000,  0.444509220000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.555490780000000,  0.045605400000000,  0.083914200000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.083914200000000,  0.444509220000000,  0.454394600000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.954394600000000,  0.416085800000000,  0.555490780000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.444509220000000,  0.454394600000000,  0.083914200000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.416085800000000,  0.555490780000000,  0.954394600000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.045605400000000,  0.083914200000000,  0.555490780000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.944509220000000,  0.045605400000000,  0.916085800000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.916085800000000,  0.944509220000000,  0.045605400000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.045605400000000,  0.916085800000000,  0.944509220000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.055490780000000,  0.454394600000000,  0.916085800000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.583914200000000,  0.055490780000000,  0.545605400000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.954394600000000,  0.583914200000000,  0.944509220000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.055490780000000,  0.545605400000000,  0.583914200000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.583914200000000,  0.944509220000000,  0.954394600000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.454394600000000,  0.916085800000000,  0.055490780000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.944509220000000,  0.954394600000000,  0.583914200000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.916085800000000,  0.055490780000000,  0.454394600000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.545605400000000,  0.583914200000000,  0.055490780000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.444509220000000,  0.545605400000000,  0.416085800000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.416085800000000,  0.444509220000000,  0.545605400000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.545605400000000,  0.416085800000000,  0.444509220000000 ]    mass: 1.007940    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.015960820000000,  0.515960820000000,  0.984039180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.515960820000000,  0.984039180000000,  0.015960820000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.984039180000000,  0.015960820000000,  0.515960820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.484039180000000,  0.484039180000000,  0.484039180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.515960820000000,  0.015960820000000,  0.484039180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.015960820000000,  0.484039180000000,  0.515960820000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 39    coordinates: [  0.484039180000000,  0.515960820000000,  0.015960820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 40    coordinates: [  0.984039180000000,  0.984039180000000,  0.984039180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: F  # 41    coordinates: [  0.891405560000000,  0.352122540000000,  0.316931810000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.183068190000000,  0.891405560000000,  0.647877460000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.352122540000000,  0.683068190000000,  0.608594440000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.891405560000000,  0.647877460000000,  0.183068190000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.683068190000000,  0.608594440000000,  0.352122540000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.352122540000000,  0.316931810000000,  0.891405560000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.608594440000000,  0.352122540000000,  0.683068190000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.316931810000000,  0.891405560000000,  0.352122540000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.647877460000000,  0.183068190000000,  0.891405560000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.108594440000000,  0.147877460000000,  0.316931810000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.316931810000000,  0.108594440000000,  0.147877460000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.147877460000000,  0.316931810000000,  0.108594440000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.604588590000000,  0.138359710000000,  0.196582670000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.303417330000000,  0.604588590000000,  0.861640290000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.138359710000000,  0.803417330000000,  0.895411410000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.604588590000000,  0.861640290000000,  0.303417330000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.803417330000000,  0.895411410000000,  0.138359710000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.138359710000000,  0.196582670000000,  0.604588590000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.895411410000000,  0.138359710000000,  0.803417330000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.196582670000000,  0.604588590000000,  0.138359710000000 ]    mass: 18.998403    reduced_to: 60  - symbol: F  # 61    coordinates: [  0.861640290000000,  0.303417330000000,  0.604588590000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.395411410000000,  0.361640290000000,  0.196582670000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 63    coordinates: [  0.196582670000000,  0.395411410000000,  0.361640290000000 ]    mass: 18.998403    reduced_to: 63  - symbol: F  # 64    coordinates: [  0.361640290000000,  0.196582670000000,  0.395411410000000 ]    mass: 18.998403    reduced_to: 64  - symbol: F  # 65    coordinates: [  0.391405560000000,  0.852122540000000,  0.816931810000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 66    coordinates: [  0.683068190000000,  0.391405560000000,  0.147877460000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 67    coordinates: [  0.852122540000000,  0.183068190000000,  0.108594440000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 68    coordinates: [  0.391405560000000,  0.147877460000000,  0.683068190000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 69    coordinates: [  0.183068190000000,  0.108594440000000,  0.852122540000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 70    coordinates: [  0.852122540000000,  0.816931810000000,  0.391405560000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 71    coordinates: [  0.108594440000000,  0.852122540000000,  0.183068190000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 72    coordinates: [  0.816931810000000,  0.391405560000000,  0.852122540000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 73    coordinates: [  0.147877460000000,  0.683068190000000,  0.391405560000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 74    coordinates: [  0.608594440000000,  0.647877460000000,  0.816931810000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 75    coordinates: [  0.816931810000000,  0.608594440000000,  0.647877460000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 76    coordinates: [  0.647877460000000,  0.816931810000000,  0.608594440000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 77    coordinates: [  0.104588590000000,  0.638359710000000,  0.696582670000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 78    coordinates: [  0.803417330000000,  0.104588590000000,  0.361640290000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 79    coordinates: [  0.638359710000000,  0.303417330000000,  0.395411410000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 80    coordinates: [  0.104588590000000,  0.361640290000000,  0.803417330000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 81    coordinates: [  0.303417330000000,  0.395411410000000,  0.638359710000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 82    coordinates: [  0.638359710000000,  0.696582670000000,  0.104588590000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 83    coordinates: [  0.395411410000000,  0.638359710000000,  0.303417330000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 84    coordinates: [  0.696582670000000,  0.104588590000000,  0.638359710000000 ]    mass: 18.998403    reduced_to: 60  - symbol: F  # 85    coordinates: [  0.361640290000000,  0.803417330000000,  0.104588590000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 86    coordinates: [  0.895411410000000,  0.861640290000000,  0.696582670000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 87    coordinates: [  0.696582670000000,  0.895411410000000,  0.861640290000000 ]    mass: 18.998403    reduced_to: 63  - symbol: F  # 88    coordinates: [  0.861640290000000,  0.696582670000000,  0.895411410000000 ]    mass: 18.998403    reduced_to: 64supercell:  lattice:  - [    10.112993940000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.112993940000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.112993940000001 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.750492830000000,  0.250492830000000,  0.249507170000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.250492830000000,  0.249507170000000,  0.750492830000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.249507170000000,  0.750492830000000,  0.250492830000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.249507170000000,  0.249507170000000,  0.249507170000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.250492830000000,  0.750492830000000,  0.749507170000000 ]    mass: 121.760000    reduced_to: 1  - 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