# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6e8bf14-3c31-44e8-9cfc-708b789838c2/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 SF6 / P-3m1 (164) / materials id 8652](https://mdr.nims.go.jp/datasets/5ea6d8aa-c06b-4adb-9547-78b44d2ce820)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.433345650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.216672810000000,     7.303491560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.809765700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.244693620000000,  0.755306380000000,  0.372995670000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.244693620000000,  0.489387210000000,  0.372995670000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.510612790000000,  0.755306380000000,  0.372995670000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.088620350000000,  0.911379650000000,  0.809700210000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.088620350000000,  0.177240680000000,  0.809700210000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.822759320000000,  0.911379650000000,  0.809700210000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.177240680000000,  0.088620350000000,  0.190299790000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.911379650000000,  0.822759320000000,  0.190299790000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.911379650000000,  0.088620350000000,  0.190299790000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.421964620000000,  0.578035380000000,  0.753711450000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.421964620000000,  0.843929210000000,  0.753711450000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.156070790000000,  0.578035380000000,  0.753711450000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.843929210000000,  0.421964620000000,  0.246288550000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.578035380000000,  0.156070790000000,  0.246288550000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.578035380000000,  0.421964620000000,  0.246288550000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.755306380000000,  0.244693620000000,  0.627004330000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.755306380000000,  0.510612790000000,  0.627004330000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.489387210000000,  0.244693620000000,  0.627004330000000 ]    mass: 18.998403  - symbol: S  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.436675820000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.563324180000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.118576901920295,     0.068460406110382,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.136920812707833,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.207910335424447 ] # c*unit_cell:  lattice:  - [     8.433345650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.216672810000000,     7.303491560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.809765700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.244693620000000,  0.755306380000000,  0.372995670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.244693620000000,  0.489387210000000,  0.372995670000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.510612790000000,  0.755306380000000,  0.372995670000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.088620350000000,  0.911379650000000,  0.809700210000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.088620350000000,  0.177240680000000,  0.809700210000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.822759320000000,  0.911379650000000,  0.809700210000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.177240680000000,  0.088620350000000,  0.190299790000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.911379650000000,  0.822759320000000,  0.190299790000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.911379650000000,  0.088620350000000,  0.190299790000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.421964620000000,  0.578035380000000,  0.753711450000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.421964620000000,  0.843929210000000,  0.753711450000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.156070790000000,  0.578035380000000,  0.753711450000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.843929210000000,  0.421964620000000,  0.246288550000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.578035380000000,  0.156070790000000,  0.246288550000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.578035380000000,  0.421964620000000,  0.246288550000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.755306380000000,  0.244693620000000,  0.627004330000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.755306380000000,  0.510612790000000,  0.627004330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.489387210000000,  0.244693620000000,  0.627004330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.436675820000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.563324180000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 21supercell:  lattice:  - [     8.433345650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.216672810000000,     7.303491560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.619531400000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.244693620000000,  0.755306380000000,  0.186497835000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.244693620000000,  0.755306380000000,  0.686497835000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.244693620000000,  0.489387210000000,  0.186497835000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.244693620000000,  0.489387210000000,  0.686497835000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.510612790000000,  0.755306380000000,  0.186497835000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.510612790000000,  0.755306380000000,  0.686497835000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.088620350000000,  0.911379650000000,  0.404850105000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.088620350000000,  0.911379650000000,  0.904850105000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.088620350000000,  0.177240680000000,  0.404850105000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.088620350000000,  0.177240680000000,  0.904850105000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.822759320000000,  0.911379650000000,  0.404850105000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.822759320000000,  0.911379650000000,  0.904850105000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.177240680000000,  0.088620350000000,  0.095149895000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.177240680000000,  0.088620350000000,  0.595149895000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.911379650000000,  0.822759320000000,  0.095149895000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.911379650000000,  0.822759320000000,  0.595149895000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 17    coordinates: [  0.911379650000000,  0.088620350000000,  0.095149895000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.911379650000000,  0.088620350000000,  0.595149895000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.421964620000000,  0.578035380000000,  0.376855725000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.421964620000000,  0.578035380000000,  0.876855725000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 21    coordinates: [  0.421964620000000,  0.843929210000000,  0.376855725000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.421964620000000,  0.843929210000000,  0.876855725000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.156070790000000,  0.578035380000000,  0.376855725000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.156070790000000,  0.578035380000000,  0.876855725000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 25    coordinates: [  0.843929210000000,  0.421964620000000,  0.123144275000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.843929210000000,  0.421964620000000,  0.623144275000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.578035380000000,  0.156070790000000,  0.123144275000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.578035380000000,  0.156070790000000,  0.623144275000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.578035380000000,  0.421964620000000,  0.123144275000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.578035380000000,  0.421964620000000,  0.623144275000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.755306380000000,  0.244693620000000,  0.313502165000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.755306380000000,  0.244693620000000,  0.813502165000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.755306380000000,  0.510612790000000,  0.313502165000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.755306380000000,  0.510612790000000,  0.813502165000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.489387210000000,  0.244693620000000,  0.313502165000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.489387210000000,  0.244693620000000,  0.813502165000000 ]    mass: 18.998403    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.218337910000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.718337910000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.281662090000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.781662090000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 41born_effective_charge:- # 1 (F)  - [ -0.737162760000000,  0.170494770000000, -0.240140960000000 ]  - [  0.170494770000000, -0.540292350000000,  0.138645450000000 ]  - [ -0.236721340000000,  0.136671130000000, -0.635142670000000 ]- # 2 (F)  - [ -0.441857150467615,  0.000000004038577, -0.000000001198086 ]  - [  0.000000002274881, -0.835597959532385, -0.277290896938445 ]  - [ -0.000000001156121, -0.273342258969902, -0.635142670000000 ]- # 3 (F)  - [ -0.737162754532385, -0.170494772606038,  0.240140961198086 ]  - [ -0.170494773707420, -0.540292355467615,  0.138645446938445 ]  - [  0.236721341156121,  0.136671128969902, -0.635142670000000 ]- # 4 (F)  - [ -0.736210700000000,  0.170350420000000,  0.241034040000000 ]  - [  0.170350420000000, -0.539506980000000, -0.139161070000000 ]  - [  0.249733340000000, -0.144183610000000, -0.661000720000000 ]- # 5 (F)  - [ -0.441155118734651,  0.000000000150552,  0.000000001214476 ]  - [ -0.000000001611651, -0.834562561265349,  0.278322136906389 ]  - [ -0.000000000284806,  0.288367221519109, -0.661000720000000 ]- # 6 (F)  - [ -0.736210701265349, -0.170350418719226, -0.241034041214476 ]  - [ -0.170350419819675, -0.539506978734651, -0.139161066906389 ]  - [ -0.249733339715194, -0.144183611519109, -0.661000720000000 ]- # 7 (F)  - [ -0.736210701265349, -0.170350418719226, -0.241034041214476 ]  - [ -0.170350419819675, -0.539506978734651, -0.139161066906389 ]  - [ -0.249733339715194, -0.144183611519109, -0.661000720000000 ]- # 8 (F)  - [ -0.441155118734651,  0.000000000150552,  0.000000001214476 ]  - [ -0.000000001611651, -0.834562561265349,  0.278322136906389 ]  - [ -0.000000000284806,  0.288367221519109, -0.661000720000000 ]- # 9 (F)  - [ -0.736210700000000,  0.170350420000000,  0.241034040000000 ]  - [  0.170350420000000, -0.539506980000000, -0.139161070000000 ]  - [  0.249733340000000, -0.144183610000000, -0.661000720000000 ]- # 10 (F)  - [ -0.739946330000000,  0.172452250000000, -0.239382970000000 ]  - [  0.172452250000000, -0.540815630000000,  0.138207820000000 ]  - [ -0.242829420000000,  0.140197630000000, -0.631787950000000 ]- # 11 (F)  - [ -0.441250275560215, -0.000000001671339,  0.000000002497412 ]  - [ -0.000000003455283, -0.839511684439785, -0.276415643342349 ]  - [  0.000000000241637, -0.280395261415980, -0.631787950000000 ]- # 12 (F)  - [ -0.739946334439785, -0.172452246879675,  0.239382967502588 ]  - [ -0.172452247993703, -0.540815625560215,  0.138207823342349 ]  - [  0.242829419758363,  0.140197631415980, -0.631787950000000 ]- # 13 (F)  - [ -0.739946334439785, -0.172452246879675,  0.239382967502588 ]  - [ -0.172452247993703, -0.540815625560215,  0.138207823342349 ]  - [  0.242829419758363,  0.140197631415980, -0.631787950000000 ]- # 14 (F)  - [ -0.441250275560215, -0.000000001671339,  0.000000002497412 ]  - [ -0.000000003455283, -0.839511684439785, -0.276415643342349 ]  - [  0.000000000241637, -0.280395261415980, -0.631787950000000 ]- # 15 (F)  - [ -0.739946330000000,  0.172452250000000, -0.239382970000000 ]  - [  0.172452250000000, -0.540815630000000,  0.138207820000000 ]  - [ -0.242829420000000,  0.140197630000000, -0.631787950000000 ]- # 16 (F)  - [ -0.737162760000000,  0.170494770000000, -0.240140960000000 ]  - [  0.170494770000000, -0.540292350000000,  0.138645450000000 ]  - [ -0.236721340000000,  0.136671130000000, -0.635142670000000 ]- # 17 (F)  - [ -0.441857150467615,  0.000000004038577, -0.000000001198086 ]  - [  0.000000002274881, -0.835597959532385, -0.277290896938445 ]  - [ -0.000000001156121, -0.273342258969902, -0.635142670000000 ]- # 18 (F)  - [ -0.737162754532385, -0.170494772606038,  0.240140961198086 ]  - [ -0.170494773707420, -0.540292355467615,  0.138645446938445 ]  - [  0.236721341156121,  0.136671128969902, -0.635142670000000 ]- # 19 (S)  - [  3.839183870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.839183870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.794833790000000 ]- # 20 (S)  - [  3.839183870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.839183870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.794833790000000 ]- # 21 (S)  - [  3.823436540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.823436540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.977920470000000 ]dielectric_constant:  - [  1.766958150000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.766958150000000,  0.000000000000000 ]  - 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