# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb6b5fd6-abdc-47fe-88f7-831baa3cdc66/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 AsS2NF6 / C2/m (12) / materials id 8500](https://mdr.nims.go.jp/datasets/806be88e-4364-487b-9ca7-0c43c468d81a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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,   2 ]primitive_cell:  lattice:  - [     4.669043250000000,    -3.211478955000000,     0.022743865000000 ] # a  - [     4.669043250000000,     3.211478955000000,     0.022743865000000 ] # b  - [    -0.200356200000000,     0.000000000000000,     5.324371660000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: F  # 2    coordinates: [  0.696671720000000,  0.083349700000000,  0.860903180000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.303328280000000,  0.916650300000000,  0.139096820000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.083349700000000,  0.696671720000000,  0.860903180000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.106987630000000,  0.106987630000000,  0.736160680000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.893012370000000,  0.893012370000000,  0.263839320000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.916650300000000,  0.303328280000000,  0.139096820000000 ]    mass: 18.998403  - symbol: S  # 8    coordinates: [  0.643442810000000,  0.643442810000000,  0.631103750000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.356557190000000,  0.356557190000000,  0.368896250000000 ]    mass: 32.065000  - symbol: As # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.107068694435223,    -0.155691507559638,     0.004028996870591 ] # a*  - [     0.107068694435223,     0.155691507559638,     0.004028996870591 ] # b*  - [    -0.000914720491905,    -0.000000000000000,     0.187781168168523 ] # c*unit_cell:  lattice:  - [     9.338086499999999,     0.000000000000000,     0.045487730000000 ] # a  - [     0.000000000000000,     6.422957910000000,     0.000000000000000 ] # b  - [    -0.200356200000000,     0.000000000000000,     5.324371660000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.390010710000000,  0.693338990000000,  0.860903180000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.609989290000000,  0.306661010000000,  0.139096820000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.390010710000000,  0.306661010000000,  0.860903180000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.106987630000000,  0.000000000000000,  0.736160680000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.893012370000000,  0.000000000000000,  0.263839320000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.609989290000000,  0.693338990000000,  0.139096820000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.890010710000000,  0.193338990000000,  0.860903180000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.109989290000000,  0.806661010000000,  0.139096820000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.890010710000000,  0.806661010000000,  0.860903180000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.606987630000000,  0.500000000000000,  0.736160680000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.393012370000000,  0.500000000000000,  0.263839320000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 14    coordinates: [  0.109989290000000,  0.193338990000000,  0.139096820000000 ]    mass: 18.998403    reduced_to: 8  - symbol: S  # 15    coordinates: [  0.643442810000000,  0.000000000000000,  0.631103750000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.356557190000000,  0.000000000000000,  0.368896250000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.143442810000000,  0.500000000000000,  0.631103750000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 18    coordinates: [  0.856557190000000,  0.500000000000000,  0.368896250000000 ]    mass: 32.065000    reduced_to: 16  - symbol: As # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 19supercell:  lattice:  - [     9.338086499999999,     0.000000000000000,     0.045487730000000 ] # a  - [     0.000000000000000,    12.845915820000000,     0.000000000000000 ] # b  - [    -0.400712400000000,     0.000000000000000,    10.648743319999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.390010710000000,  0.346669495000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.390010710000000,  0.846669495000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.390010710000000,  0.346669495000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.390010710000000,  0.846669495000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.609989290000000,  0.153330505000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.609989290000000,  0.653330505000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.609989290000000,  0.153330505000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.609989290000000,  0.653330505000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.390010710000000,  0.153330505000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.390010710000000,  0.653330505000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.390010710000000,  0.153330505000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.390010710000000,  0.653330505000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.106987630000000,  0.000000000000000,  0.368080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.106987630000000,  0.500000000000000,  0.368080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.106987630000000,  0.000000000000000,  0.868080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.106987630000000,  0.500000000000000,  0.868080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.893012370000000,  0.000000000000000,  0.131919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.893012370000000,  0.500000000000000,  0.131919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.893012370000000,  0.000000000000000,  0.631919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.893012370000000,  0.500000000000000,  0.631919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.609989290000000,  0.346669495000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.609989290000000,  0.846669495000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.609989290000000,  0.346669495000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 32    coordinates: [  0.609989290000000,  0.846669495000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 33    coordinates: [  0.890010710000000,  0.096669495000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.890010710000000,  0.596669495000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.890010710000000,  0.096669495000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.890010710000000,  0.596669495000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.109989290000000,  0.403330505000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.109989290000000,  0.903330505000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.109989290000000,  0.403330505000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.109989290000000,  0.903330505000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.890010710000000,  0.403330505000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.890010710000000,  0.903330505000000,  0.430451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.890010710000000,  0.403330505000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.890010710000000,  0.903330505000000,  0.930451590000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.606987630000000,  0.250000000000000,  0.368080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.606987630000000,  0.750000000000000,  0.368080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.606987630000000,  0.250000000000000,  0.868080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.606987630000000,  0.750000000000000,  0.868080340000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.393012370000000,  0.250000000000000,  0.131919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.393012370000000,  0.750000000000000,  0.131919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.393012370000000,  0.250000000000000,  0.631919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 52    coordinates: [  0.393012370000000,  0.750000000000000,  0.631919660000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 53    coordinates: [  0.109989290000000,  0.096669495000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.109989290000000,  0.596669495000000,  0.069548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 55    coordinates: [  0.109989290000000,  0.096669495000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.109989290000000,  0.596669495000000,  0.569548410000000 ]    mass: 18.998403    reduced_to: 29  - symbol: S  # 57    coordinates: [  0.643442810000000,  0.000000000000000,  0.315551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.643442810000000,  0.500000000000000,  0.315551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.643442810000000,  0.000000000000000,  0.815551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.643442810000000,  0.500000000000000,  0.815551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.356557190000000,  0.000000000000000,  0.184448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.356557190000000,  0.500000000000000,  0.184448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.356557190000000,  0.000000000000000,  0.684448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.356557190000000,  0.500000000000000,  0.684448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.143442810000000,  0.250000000000000,  0.315551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 66    coordinates: [  0.143442810000000,  0.750000000000000,  0.315551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 67    coordinates: [  0.143442810000000,  0.250000000000000,  0.815551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 68    coordinates: [  0.143442810000000,  0.750000000000000,  0.815551875000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 69    coordinates: [  0.856557190000000,  0.250000000000000,  0.184448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 70    coordinates: [  0.856557190000000,  0.750000000000000,  0.184448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 71    coordinates: [  0.856557190000000,  0.250000000000000,  0.684448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 72    coordinates: [  0.856557190000000,  0.750000000000000,  0.684448125000000 ]    mass: 32.065000    reduced_to: 61  - symbol: As # 73    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 74    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 75    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 73  - symbol: As # 80    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 73born_effective_charge:- # 1 (N)  - [  2.234147500000000,  0.000000000000000,  1.439032520000000 ]  - [ -0.000000000000000, -0.334813340000000, -0.000000000000000 ]  - [  1.325022950000000,  0.000000000000000,  0.437386960000000 ]- # 2 (F)  - [ -1.042294170000000,  0.164252220000000, -0.340958760000000 ]  - [  0.195933940000000, -0.938654890000000,  0.174320880000000 ]  - [ -0.277247690000000,  0.148347600000000, -0.872741030000000 ]- # 3 (F)  - [ -1.042294170000000,  0.164252220000000, -0.340958760000000 ]  - [  0.195933940000000, -0.938654890000000,  0.174320880000000 ]  - [ -0.277247690000000,  0.148347600000000, -0.872741030000000 ]- # 4 (F)  - [ -1.042294170000000, -0.164252220000000, -0.340958760000000 ]  - [ -0.195933940000000, -0.938654890000000, -0.174320880000000 ]  - [ -0.277247690000000, -0.148347600000000, -0.872741030000000 ]- # 5 (F)  - [ -0.889960640000000, -0.000000000000000,  0.349210080000000 ]  - [  0.000000000000000, -0.702020120000000, -0.000000000000000 ]  - [  0.321569440000000,  0.000000000000000, -1.045909990000000 ]- # 6 (F)  - [ -0.889960640000000, -0.000000000000000,  0.349210080000000 ]  - [  0.000000000000000, -0.702020120000000, -0.000000000000000 ]  - [  0.321569440000000,  0.000000000000000, -1.045909990000000 ]- # 7 (F)  - [ -1.042294170000000, -0.164252220000000, -0.340958760000000 ]  - [ -0.195933940000000, -0.938654890000000, -0.174320880000000 ]  - [ -0.277247690000000, -0.148347600000000, -0.872741030000000 ]- # 8 (S)  - [ -0.149732640000000, -0.000000000000000, -0.575089720000000 ]  - [  0.000000000000000,  0.884261850000000,  0.000000000000000 ]  - [ -0.502256700000000, -0.000000000000000,  0.529206120000000 ]- # 9 (S)  - [ -0.149732640000000, -0.000000000000000, -0.575089720000000 ]  - [  0.000000000000000,  0.884261850000000,  0.000000000000000 ]  - [ -0.502256700000000, -0.000000000000000,  0.529206120000000 ]- # 10 (As)  - [  4.014415770000000,  0.000000000000000,  0.376561790000000 ]  - [ -0.000000000000000,  3.724949430000000, -0.000000000000000 ]  - [  0.145342330000000,  0.000000000000000,  4.086984910000000 ]dielectric_constant:  - [  3.329534840000000,  0.000000000000000,  0.564876590000000 ]  - [  0.000000000000000,  2.202937530000000,  0.000000000000000 ]  - [  0.564877020000000,  0.000000000000000,  2.450953360000000 ]displacements:- atom:    1  displacement:    [   0.0099998813589397,  0.0000000000000000,  0.0000487114681672 ]  forces:  - [  -0.7949723300000000,  0.0000000000000000, -0.3872393600000000 ]  - [  -0.0013002500000000,  0.0000000000000000, -0.0005628200000000 ]  - [   0.0005709500000000,  0.0000000000000000,  0.0003424800000000 ]  - [   0.0003612500000000,  0.0000000000000000,  0.0000989000000000 ]  - [   0.0033955100000000, -0.0000000300000000,  0.0025144100000000 ]  - [   0.0033955100000000,  0.0000000300000000,  0.0025144100000000 ]  - 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