# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7fa676b4-6c9b-4343-a9c3-1cb31c553f59/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 TeI / C2/m (12) / materials id 569766](https://mdr.nims.go.jp/datasets/ea5f6940-793d-4a4c-9cd8-b7e3e281386e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  64</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 Te I   1.0    15.3167432399999992    0.0000000000000000   -0.5435766400000001     0.0000000000000000    4.1839396799999999    0.0000000000000000    -7.5249081400000000    0.0000000000000000    9.5866211700000008 Te I   8   8Direct   0.1186371100000000  0.0000000000000000  0.8176499800000000   0.2662585800000000  0.5000000000000000  0.8480291700000000   0.7337414200000000  0.5000000000000000  0.1519708300000000   0.8813628900000000  0.0000000000000000  0.1823500200000000   0.6186371100000000  0.5000000000000000  0.8176499800000000   0.7662585800000000  0.0000000000000000  0.8480291700000000   0.2337414200000000  0.0000000000000000  0.1519708300000000   0.3813628900000000  0.5000000000000000  0.1823500200000000   0.0347398900000000  0.5000000000000000  0.1910622100000000   0.8350538100000000  0.5000000000000000  0.4420136700000000   0.1649461900000000  0.5000000000000000  0.5579863300000000   0.9652601100000000  0.5000000000000000  0.8089377900000000   0.5347398900000000  0.0000000000000000  0.1910622100000000   0.3350538100000000  0.0000000000000000  0.4420136700000000   0.6649461900000000  0.0000000000000000  0.5579863300000000   0.4652601100000000  0.0000000000000000  0.8089377900000000vasp-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     2 0.000 0.000 0.000