# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0006362-4427-4c5d-ad37-cf32cef70a6e/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 Ag(BCl)6 / Pa-3 (205) / materials id 567334](https://mdr.nims.go.jp/datasets/b7f1372c-c1f5-4776-98ff-b34235c444b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ag B Cl   1.0    12.2898801199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2898801199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2898801199999994 Ag B Cl   8  48  48Direct   0.6344457000000000  0.6344457000000000  0.6344457000000000   0.6344457000000000  0.8655543000000000  0.1344457000000000   0.1344457000000000  0.8655543000000000  0.3655543000000000   0.8655543000000000  0.3655543000000000  0.1344457000000000   0.3655543000000000  0.3655543000000000  0.3655543000000000   0.1344457000000000  0.6344457000000000  0.8655543000000000   0.8655543000000000  0.1344457000000000  0.6344457000000000   0.3655543000000000  0.1344457000000000  0.8655543000000000   0.9050777400000000  0.0720316600000000  0.0677966000000000   0.1323619400000000  0.4714210400000000  0.5303738600000000   0.4279683400000000  0.5677966000000000  0.9050777400000000   0.0720316600000000  0.0677966000000000  0.9050777400000000   0.4050777400000000  0.0720316600000000  0.4322034000000000   0.5949222599999999  0.9279683400000001  0.5677966000000000   0.0285789600000000  0.0303738600000000  0.1323619400000000   0.0303738600000000  0.1323619400000000  0.0285789600000000   0.5720316599999999  0.0677966000000000  0.5949222599999999   0.4714210400000000  0.5303738600000000  0.1323619400000000   0.9279683400000001  0.5677966000000000  0.5949222599999999   0.4279683400000000  0.9322034000000000  0.4050777400000000   0.4696261400000000  0.6323619400000000  0.0285789600000000   0.4696261400000000  0.8676380600000000  0.5285789599999999   0.9322034000000000  0.4050777400000000  0.4279683400000000   0.0949222600000000  0.9279683400000001  0.9322034000000000   0.0677966000000000  0.5949222599999999  0.5720316599999999   0.0720316600000000  0.4322034000000000  0.4050777400000000   0.0949222600000000  0.5720316599999999  0.4322034000000000   0.6323619400000000  0.0285789600000000  0.4696261400000000   0.5303738600000000  0.3676380600000000  0.9714210400000000   0.0677966000000000  0.9050777400000000  0.0720316600000000   0.5285789599999999  0.0303738600000000  0.3676380600000000   0.9050777400000000  0.4279683400000000  0.5677966000000000   0.0303738600000000  0.3676380600000000  0.5285789599999999   0.9279683400000001  0.9322034000000000  0.0949222600000000   0.6323619400000000  0.4714210400000000  0.9696261400000000   0.9714210400000000  0.5303738600000000  0.3676380600000000   0.8676380600000000  0.5285789599999999  0.4696261400000000   0.4050777400000000  0.4279683400000000  0.9322034000000000   0.0285789600000000  0.4696261400000000  0.6323619400000000   0.5949222599999999  0.5720316599999999  0.0677966000000000   0.5677966000000000  0.5949222599999999  0.9279683400000001   0.4322034000000000  0.4050777400000000  0.0720316600000000   0.5677966000000000  0.9050777400000000  0.4279683400000000   0.9714210400000000  0.9696261400000000  0.8676380600000000   0.3676380600000000  0.5285789599999999  0.0303738600000000   0.9696261400000000  0.6323619400000000  0.4714210400000000   0.5285789599999999  0.4696261400000000  0.8676380600000000   0.4322034000000000  0.0949222600000000  0.5720316599999999   0.9696261400000000  0.8676380600000000  0.9714210400000000   0.1323619400000000  0.0285789600000000  0.0303738600000000   0.8676380600000000  0.9714210400000000  0.9696261400000000   0.5720316599999999  0.4322034000000000  0.0949222600000000   0.9322034000000000  0.0949222600000000  0.9279683400000001   0.3676380600000000  0.9714210400000000  0.5303738600000000   0.5303738600000000  0.1323619400000000  0.4714210400000000   0.4714210400000000  0.9696261400000000  0.6323619400000000   0.8021103600000000  0.1479155700000000  0.1353426400000000   0.7263261500000000  0.5549264600000000  0.4453202900000000   0.6479155700000000  0.3646573600000000  0.1978896400000000   0.0546797100000000  0.2263261500000000  0.5549264600000000   0.9450735400000000  0.5546797100000000  0.2263261500000000   0.5549264600000000  0.4453202900000000  0.7263261500000000   0.5546797100000000  0.2263261500000000  0.9450735400000000   0.0546797100000000  0.2736738500000000  0.0549264600000000   0.4453202900000000  0.7263261500000000  0.5549264600000000   0.9453202900000000  0.7736738500000000  0.4450735400000000   0.1978896400000000  0.6479155700000000  0.3646573600000000   0.8520844300000000  0.8646573600000000  0.1978896400000000   0.4450735400000000  0.5546797100000000  0.2736738500000000   0.0549264600000000  0.4453202900000000  0.7736738500000000   0.4450735400000000  0.9453202900000000  0.7736738500000000   0.9450735400000000  0.9453202900000000  0.7263261500000000   0.3646573600000000  0.3021103600000000  0.1479155700000000   0.1353426400000000  0.6978896400000000  0.6479155700000000   0.1353426400000000  0.8021103600000000  0.1479155700000000   0.6353426400000000  0.6978896400000000  0.8520844300000000   0.3520844300000000  0.6353426400000000  0.8021103600000000   0.3021103600000000  0.1479155700000000  0.3646573600000000   0.2263261500000000  0.9450735400000000  0.5546797100000000   0.6978896400000000  0.6479155700000000  0.1353426400000000   0.1479155700000000  0.3646573600000000  0.3021103600000000   0.3520844300000000  0.8646573600000000  0.3021103600000000   0.4453202900000000  0.7736738500000000  0.0549264600000000   0.8520844300000000  0.6353426400000000  0.6978896400000000   0.5549264600000000  0.0546797100000000  0.2263261500000000   0.6479155700000000  0.1353426400000000  0.6978896400000000   0.8646573600000000  0.1978896400000000  0.8520844300000000   0.2736738500000000  0.0549264600000000  0.0546797100000000   0.3021103600000000  0.3520844300000000  0.8646573600000000   0.1978896400000000  0.8520844300000000  0.8646573600000000   0.6978896400000000  0.8520844300000000  0.6353426400000000   0.2736738500000000  0.4450735400000000  0.5546797100000000   0.6353426400000000  0.8021103600000000  0.3520844300000000   0.8646573600000000  0.3021103600000000  0.3520844300000000   0.3646573600000000  0.1978896400000000  0.6479155700000000   0.9453202900000000  0.7263261500000000  0.9450735400000000   0.0549264600000000  0.0546797100000000  0.2736738500000000   0.8021103600000000  0.3520844300000000  0.6353426400000000   0.1479155700000000  0.1353426400000000  0.8021103600000000   0.7736738500000000  0.0549264600000000  0.4453202900000000   0.7736738500000000  0.4450735400000000  0.9453202900000000   0.5546797100000000  0.2736738500000000  0.4450735400000000   0.2263261500000000  0.5549264600000000  0.0546797100000000   0.7263261500000000  0.9450735400000000  0.9453202900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000