# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb28ac6e-6027-4faf-8b50-1afeeca11150/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 HgCl / I4/mmm (139) / materials id 22897](https://mdr.nims.go.jp/datasets/a4ab2a58-d521-4e56-a9ca-b0816a4d6602)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl Hg   1.0     4.4013634000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4013634000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9856401399999992 Cl Hg   4   4Direct   0.5000000000000000  0.5000000000000000  0.8391935400000000   0.0000000000000000  0.0000000000000000  0.6608064600000000   0.0000000000000000  0.0000000000000000  0.3391935400000000   0.5000000000000000  0.5000000000000000  0.1608064600000000   0.5000000000000000  0.5000000000000000  0.6169377700000001   0.0000000000000000  0.0000000000000000  0.8830622299999999   0.0000000000000000  0.0000000000000000  0.1169377700000000   0.5000000000000000  0.5000000000000000  0.3830622300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     4     4     2 0.000 0.000 0.000