# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e5c1b1b-a57b-4862-af5d-8f38aff85fdb/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 Sb2TeSe2 / R3m (160) / materials id 8612](https://mdr.nims.go.jp/datasets/0db7ac17-c4f7-4de6-9f5c-b53b1814537e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  54</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  27</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 Sb Te   1.0     4.1011289499999997   -0.0000000000000000   -0.0000000000000000    -2.0505644699999999    3.5516818500000000   -0.0000000000000000    -0.0000000000000000    0.0000000000000000   28.5769526999999997 Se Sb Te   6   6   3Direct   0.3333333300000000  0.6666666700000000  0.6635056200000000   0.3333333300000000  0.6666666700000000  0.4457324600000000   0.0000000000000000  0.0000000000000000  0.9968389500000000   0.0000000000000000  0.0000000000000000  0.7790657900000000   0.6666666700000000  0.3333333300000000  0.3301722900000000   0.6666666700000000  0.3333333300000000  0.1123991300000000   0.0000000000000000  0.0000000000000000  0.3923088600000000   0.0000000000000000  0.0000000000000000  0.5990821100000000   0.6666666700000000  0.3333333300000000  0.7256421900000001   0.6666666700000000  0.3333333300000000  0.9324154500000000   0.3333333300000000  0.6666666700000000  0.0589755200000000   0.3333333300000000  0.6666666700000000  0.2657487800000000   0.6666666700000000  0.3333333300000000  0.5369376300000002   0.3333333300000000  0.6666666700000000  0.8702709600000000   0.0000000000000000  0.0000000000000000  0.2036043000000000vasp-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     6     6     1 0.000 0.000 0.000