# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cf87a3a6-cce6-4751-b4a9-9dfcc94229f6/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 Bi2Te2S / R-3m (166) / materials id 27910](https://mdr.nims.go.jp/datasets/ac751e1d-4a89-4ce0-9507-983639522ce4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  54</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  54</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Te Bi   1.0     4.2412146599999998    0.0000000000000000    0.0000000000000000    -2.1206073299999999    3.6729996499999999   -0.0000000000000000     0.0000000000000000    0.0000000000000000   29.4390147599999992 S Te Bi   3   6   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1183829500000000   0.0000000000000000  0.0000000000000000  0.2149503900000000   0.3333333300000000  0.6666666700000000  0.4517162800000000   0.6666666700000000  0.3333333300000000  0.5482837199999999   0.0000000000000000  0.0000000000000000  0.7850496100000000   0.3333333300000000  0.6666666700000000  0.8816170500000000   0.3333333300000000  0.6666666700000000  0.0576444700000000   0.3333333300000000  0.6666666700000000  0.2756888700000000   0.0000000000000000  0.0000000000000000  0.3909778000000000   0.0000000000000000  0.0000000000000000  0.6090222000000001   0.6666666700000000  0.3333333300000000  0.7243111300000000   0.6666666700000000  0.3333333300000000  0.9423555299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     5     1 0.000 0.000 0.000