# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/346fbc43-35b5-4704-a2d7-6b787739796a/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 Bi2Te2Se / R-3m (166) / materials id 29666](https://mdr.nims.go.jp/datasets/8fc78e3e-2283-4013-af45-d8f33c426c12)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 275.021500     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 = 275.021500     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 Se Te Bi   1.0     4.2989270700000004    0.0000000000000000    0.0000000000000000    -2.1494635400000002    3.7229800599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.6126166300000015 Se Te Bi   3   6   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2125743700000000   0.6666666700000000  0.3333333300000000  0.1207589600000000   0.6666666700000000  0.3333333300000000  0.5459077100000000   0.3333333300000000  0.6666666700000000  0.4540922900000000   0.3333333300000000  0.6666666700000000  0.8792410400000000   0.0000000000000000  0.0000000000000000  0.7874256300000000   0.3333333300000000  0.6666666700000000  0.2721470800000000   0.3333333300000000  0.6666666700000000  0.0611862600000000   0.0000000000000000  0.0000000000000000  0.6054804100000000   0.0000000000000000  0.0000000000000000  0.3945195900000000   0.6666666700000000  0.3333333300000000  0.9388137400000000   0.6666666700000000  0.3333333300000000  0.7278529200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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