# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/044b6e30-4adb-4c3a-bf67-e1cb0cc00a00/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 HgO / Pnma (62) / materials id 1224](https://mdr.nims.go.jp/datasets/fd93bd82-12a6-4218-8e54-615a3b81c55e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</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 = 520.000000     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 = 520.000000     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 O Hg   1.0     6.6663309399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4856587399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5626529499999999 O Hg   4   4Direct   0.8642503600000000  0.7500000000000000  0.0873958000000000   0.6357496400000000  0.2500000000000000  0.5873958000000000   0.1357496400000000  0.2500000000000000  0.9126042000000000   0.3642503600000000  0.7500000000000000  0.4126042000000000   0.6162617300000000  0.7500000000000000  0.7461069300000001   0.8837382700000000  0.2500000000000000  0.2461069300000000   0.3837382700000000  0.2500000000000000  0.2538930700000000   0.1162617300000000  0.7500000000000000  0.7538930699999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5 0.000 0.000 0.000