# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22b91dfa-d2b9-472a-8986-b1b0f4391170/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 Hg2PCl2 / C2/m (12) / materials id 29679](https://mdr.nims.go.jp/datasets/b90a7581-3bda-4cc0-ab21-af48b12afadb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>  32</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/POSCAR-unitcell P Cl Hg   1.0     8.6252352200000004    0.0000000000000000   -0.0659632000000000     0.0000000000000000    7.9751927299999998    0.0000000000000000    -3.4148066500000001    0.0000000000000000    6.8204225500000000 P Cl Hg   4   8   8Direct   0.8587662400000000  0.5000000000000000  0.4125005700000000   0.1412337600000000  0.5000000000000000  0.5874994300000000   0.3587662400000000  0.0000000000000000  0.4125005700000000   0.6412337600000000  0.0000000000000000  0.5874994300000000   0.0000000000000000  0.2751368000000000  0.0000000000000000   0.0000000000000000  0.7248631999999999  0.0000000000000000   0.3960590400000000  0.5000000000000000  0.2832197600000000   0.6039409600000001  0.5000000000000000  0.7167802400000001   0.5000000000000000  0.7751368000000000  0.0000000000000000   0.5000000000000000  0.2248632000000000  0.0000000000000000   0.8960590400000000  0.0000000000000000  0.2832197600000000   0.1039409600000000  0.0000000000000000  0.7167802400000001   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7911742300000000  0.5000000000000000  0.0697956300000000   0.2088257700000000  0.5000000000000000  0.9302043700000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2911742300000000  0.0000000000000000  0.0697956300000000   0.7088257700000000  0.0000000000000000  0.9302043700000000vasp-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     3     2     3 0.000 0.000 0.000