# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc643f57-5ca8-4b39-97e2-c9204a4ce8fe/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 HgPb2(ClO)2 / C2/m (12) / materials id 546862](https://mdr.nims.go.jp/datasets/1171eb72-c39f-4035-aee8-fba9e25785e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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>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 Cl Pb O Hg   1.0    11.8563717499999992    0.0000000000000000   -0.1463852700000000     0.0000000000000000    3.8859270900000000    0.0000000000000000    -4.2819207500000003    0.0000000000000000    6.6089500900000004 Cl Pb O Hg   4   4   4   2Direct   0.4398574600000000  0.0000000000000000  0.1658894600000000   0.5601425400000000  0.0000000000000000  0.8341105400000000   0.9398574600000000  0.5000000000000000  0.1658894600000000   0.0601425400000000  0.5000000000000000  0.8341105400000000   0.3235944500000000  0.5000000000000000  0.7473701800000000   0.6764055500000000  0.5000000000000000  0.2526298200000000   0.8235944500000000  0.0000000000000000  0.7473701800000000   0.1764055500000000  0.0000000000000000  0.2526298200000000   0.1930210900000000  0.0000000000000000  0.5654056300000000   0.8069789100000000  0.0000000000000000  0.4345943700000000   0.6930210900000000  0.5000000000000000  0.5654056300000000   0.3069789100000000  0.5000000000000000  0.4345943700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     5     3 0.000 0.000 0.000