# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c43d4917-baab-4399-81c5-293d109ca4bc/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 TlPF6 / Pa-3 (205) / materials id 540850](https://mdr.nims.go.jp/datasets/6ac799c0-5e6b-4260-aec6-06402aab09ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 P Tl F   1.0     7.8189303099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8189303099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8189303099999998 P Tl F   4   4  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1313521900000000  0.1464257900000000  0.9306962599999999   0.9306962599999999  0.1313521900000000  0.1464257900000000   0.1464257900000000  0.9306962599999999  0.1313521900000000   0.3535742100000000  0.0693037400000000  0.6313521900000000   0.4306962600000000  0.3686478100000000  0.8535742100000000   0.8535742100000000  0.4306962600000000  0.3686478100000000   0.5693037400000001  0.8686478100000000  0.6464257900000000   0.0693037400000000  0.6313521900000000  0.3535742100000000   0.6464257900000000  0.5693037400000001  0.8686478100000000   0.6313521900000000  0.3535742100000000  0.0693037400000000   0.8686478100000000  0.6464257900000000  0.5693037400000001   0.3686478100000000  0.8535742100000000  0.4306962600000000   0.8686478100000000  0.8535742100000000  0.0693037400000000   0.0693037400000000  0.8686478100000000  0.8535742100000000   0.8535742100000000  0.0693037400000000  0.8686478100000000   0.6464257900000000  0.9306962599999999  0.3686478100000000   0.5693037400000001  0.6313521900000000  0.1464257900000000   0.1464257900000000  0.5693037400000001  0.6313521900000000   0.4306962600000000  0.1313521900000000  0.3535742100000000   0.9306962599999999  0.3686478100000000  0.6464257900000000   0.3535742100000000  0.4306962600000000  0.1313521900000000   0.3686478100000000  0.6464257900000000  0.9306962599999999   0.1313521900000000  0.3535742100000000  0.4306962600000000   0.6313521900000000  0.1464257900000000  0.5693037400000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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