# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b71a0905-9723-4004-ad19-6e0e486c4311/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 CrSiTe3 / R-3 (148) / materials id 3779](https://mdr.nims.go.jp/datasets/38d9d90a-bce2-419e-a0fb-8c7fcdf46d92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  72</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 = 345.385300     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/POSCAR-unitcell Si Cr Te   1.0     6.6842572699999998   -0.0000004900000000    0.0000000000000000    -3.3421282200000002    5.7887368500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.8492377699999984 Si Cr Te   6   6  18Direct   0.3333333300000000  0.6666666700000000  0.7272904000000000   0.0000000000000000  0.0000000000000000  0.9393762600000000   0.0000000000000000  0.0000000000000000  0.0606237400000000   0.6666666700000000  0.3333333300000000  0.2727096000000000   0.6666666700000000  0.3333333300000000  0.3939570700000000   0.3333333300000000  0.6666666700000000  0.6060429300000000   0.0000000000000000  0.0000000000000000  0.6665980000000000   0.6666666700000000  0.3333333300000000  0.6667353300000001   0.6666666700000000  0.3333333300000000  0.9999313399999999   0.3333333300000000  0.6666666700000000  0.0000686600000000   0.3333333300000000  0.6666666700000000  0.3332646700000000   0.0000000000000000  0.0000000000000000  0.3334020000000000   0.9641586000000000  0.6671698800000000  0.7529185899999999   0.7030112700000000  0.0358414000000000  0.7529185899999999   0.3328301200000000  0.2969887300000000  0.7529185899999999   0.0005032100000000  0.3696779400000000  0.9137480800000000   0.6303220600000000  0.6308252700000000  0.9137480800000000   0.3691747300000000  0.9994967900000000  0.9137480800000000   0.6308252700000000  0.0005032100000000  0.0862519200000000   0.3696779400000000  0.3691747300000000  0.0862519200000000   0.9994967900000000  0.6303220600000000  0.0862519200000000   0.6671698800000000  0.7030112700000000  0.2470814100000000   0.2969887300000000  0.9641586000000000  0.2470814100000000   0.0358414000000000  0.3328301200000000  0.2470814100000000   0.2974919400000000  0.3338365400000000  0.4195852600000000   0.0363446100000000  0.7025080600000000  0.4195852600000000   0.6661634599999999  0.9636553900000000  0.4195852600000000   0.3338365400000000  0.0363446100000000  0.5804147399999999   0.9636553900000000  0.2974919400000000  0.5804147399999999   0.7025080600000000  0.6661634599999999  0.5804147399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     3     3     1 0.000 0.000 0.000