# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe42fa91-0923-4447-8873-0863f4feb769/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 K2HgH2Cl4O / Pbam (55) / materials id 23926](https://mdr.nims.go.jp/datasets/d2b2fd27-19b2-4712-ba1d-5b12bd9cbc70)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</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/POSCAR-unitcell H O Cl K Hg   1.0     8.2743331300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7311875699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7139700999999992 H O Cl K Hg   8   4  16   8   4Direct   0.5897182999999999  0.9769536700000000  0.3086072200000000   0.0897183000000000  0.5230463300000000  0.6913927799999999   0.4102817000000000  0.0230463300000000  0.3086072200000000   0.9102817000000000  0.4769536700000000  0.6913927799999999   0.4102817000000000  0.0230463300000000  0.6913927799999999   0.9102817000000000  0.4769536700000000  0.3086072200000000   0.5897182999999999  0.9769536700000000  0.6913927799999999   0.0897183000000000  0.5230463300000000  0.3086072200000000   0.5000000000000000  0.0000000000000000  0.2395646500000000   0.0000000000000000  0.5000000000000000  0.7604353500000001   0.5000000000000000  0.0000000000000000  0.7604353500000001   0.0000000000000000  0.5000000000000000  0.2395646500000000   0.7968165500000000  0.9230260100000000  0.0000000000000000   0.2968165500000000  0.5769739899999999  0.0000000000000000   0.2031834500000000  0.0769739900000000  0.0000000000000000   0.7031834500000000  0.4230260100000000  0.0000000000000000   0.7495933299999999  0.9406336900000000  0.5000000000000000   0.2495933300000000  0.5593663099999999  0.5000000000000000   0.2504066700000000  0.0593663100000000  0.5000000000000000   0.7504066700000001  0.4406336900000000  0.5000000000000000   0.1178761100000000  0.8126508100000001  0.2526784200000000   0.6178761100000000  0.6873491899999999  0.7473215799999999   0.8821238900000000  0.1873491900000000  0.2526784200000000   0.3821238900000000  0.3126508100000000  0.7473215799999999   0.8821238900000000  0.1873491900000000  0.7473215799999999   0.3821238900000000  0.3126508100000000  0.2526784200000000   0.1178761100000000  0.8126508100000001  0.7473215799999999   0.6178761100000000  0.6873491899999999  0.2526784200000000   0.6043788999999999  0.1951252800000000  0.5000000000000000   0.1043789000000000  0.3048747200000000  0.5000000000000000   0.3956211000000000  0.8048747199999999  0.5000000000000000   0.8956211000000001  0.6951252800000001  0.5000000000000000   0.5804944500000000  0.1543787100000000  0.0000000000000000   0.0804944500000000  0.3456212900000000  0.0000000000000000   0.4195055500000000  0.8456212900000000  0.0000000000000000   0.9195055500000000  0.6543787100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2275706300000000   0.0000000000000000  0.0000000000000000  0.7724293700000000   0.5000000000000000  0.5000000000000000  0.7724293700000000   0.0000000000000000  0.0000000000000000  0.2275706300000000vasp-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     2     2 0.000 0.000 0.000