# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a62b311a-3535-4f40-9f33-2b117b3adad2/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 SbTeI / C2/m (12) / materials id 28051](https://mdr.nims.go.jp/datasets/29ac2489-aa3c-4402-8379-559b8424a43e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 228.341100     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 = 228.341100     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 Sb Te I   1.0    13.7274454299999995    0.0000000000000000    0.1846642900000000     0.0000000000000000    4.2066068899999998    0.0000000000000000    -5.8475441699999999    0.0000000000000000    7.0352777199999998 Sb Te I   4   4   4Direct   0.8677753900000000  0.0000000000000000  0.2510927200000000   0.1322246100000000  0.0000000000000000  0.7489072800000001   0.3677753900000000  0.5000000000000000  0.2510927200000000   0.6322246100000000  0.5000000000000000  0.7489072800000001   0.3259447200000000  0.5000000000000000  0.9036552100000000   0.6740552799999999  0.5000000000000000  0.0963447900000000   0.8259447200000000  0.0000000000000000  0.9036552100000000   0.1740552800000000  0.0000000000000000  0.0963447900000000   0.0810143100000000  0.5000000000000000  0.3665010600000000   0.9189856900000000  0.5000000000000000  0.6334989400000000   0.5810143100000000  0.0000000000000000  0.3665010600000000   0.4189856900000000  0.0000000000000000  0.6334989400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 228.341100     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     5     3 0.000 0.000 0.000