# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/955d9698-92bc-45a1-b8be-5eba93f158b1/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 Hg2GeSe4 / I-4 (82) / materials id 3167](https://mdr.nims.go.jp/datasets/a6fea797-d5da-40f2-9924-02b4566c49c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  36</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 = 403.382200     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 = 403.382200     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 Ge Se Hg   1.0     5.6893991899999996    0.0000000000000000    0.0000000000000000    -0.0000000000000000    5.6893991899999996   -0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2785589200000000 Ge Se Hg   2   8   4Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1893411700000000  0.2346915600000000  0.1163319700000000   0.2653084400000000  0.6893411700000001  0.3836680300000000   0.8106588299999999  0.7653084400000000  0.1163319700000000   0.7346915600000000  0.3106588300000000  0.3836680300000000   0.6893411700000001  0.7346915600000000  0.6163319700000001   0.7653084400000000  0.1893411700000000  0.8836680299999999   0.3106588300000000  0.2653084400000000  0.6163319700000001   0.2346915600000000  0.8106588299999999  0.8836680299999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2 0.000 0.000 0.000