# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec84c591-7328-4817-a031-361f0dc342c9/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 Cs2HgI4 / P2_1 (4) / materials id 567594](https://mdr.nims.go.jp/datasets/001a4dc0-0e1d-4703-9510-a5608665035a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 = 303.165200     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 = 303.165200     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 Cs Hg I   1.0     7.7752494399999996    0.0000000000000000    0.0016475700000000     0.0000000000000000    8.4141370700000007    0.0000000000000000    -3.7694801800000000    0.0000000000000000   10.1389378899999993 Cs Hg I   4   2   8Direct   0.7138730799999999  0.7228295700000000  0.9139613200000000   0.1963297300000000  0.2256704200000000  0.5383552700000001   0.2861269200000000  0.2228295700000000  0.0860386800000000   0.8036702700000000  0.7256704199999999  0.4616447300000000   0.1913468100000000  0.7477475200000000  0.2807925500000000   0.8086531900000000  0.2477475200000000  0.7192074500000001   0.0604011400000000  0.5014840199999999  0.7881048600000000   0.4201089000000000  0.7603323900000000  0.1335434600000000   0.6347615500000000  0.2668213300000000  0.4433702600000000   0.0254167800000000  0.9731147900000000  0.7767246600000000   0.5798911000000000  0.2603323900000000  0.8664565399999999   0.9395988600000000  0.0014840200000000  0.2118951400000000   0.3652384500000000  0.7668213300000000  0.5566297400000000   0.9745832200000000  0.4731147900000000  0.2232753400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 303.165200     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     2     2 0.000 0.000 0.000