# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85686016-6db8-4d92-b51e-d37e75a00c85/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 Hg2P3Cl / C2/c (15) / materials id 28875](https://mdr.nims.go.jp/datasets/a6fbbe38-6efe-473e-97b5-1be4a06388a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell P Cl Hg   1.0     7.8440752099999997    0.0000000000000000   -0.0722949500000000     0.0000000000000000    8.8147611000000001    0.0000000000000000    -1.0932468000000000    0.0000000000000000    7.4888524399999996 P Cl Hg  12   4   8Direct   0.8811166900000000  0.9428841600000000  0.0225527700000000   0.1188833100000000  0.9428841600000000  0.4774472300000000   0.1188833100000000  0.0571158400000000  0.9774472300000000   0.5000000000000000  0.6958588900000000  0.7500000000000000   0.5000000000000000  0.3041411100000000  0.2500000000000000   0.8811166900000000  0.0571158400000000  0.5225527700000000   0.3811166900000000  0.4428841600000000  0.0225527700000000   0.6188833100000000  0.4428841600000000  0.4774472300000000   0.6188833100000000  0.5571158400000000  0.9774472300000000   0.0000000000000000  0.1958588900000000  0.7500000000000000   0.0000000000000000  0.8041411100000000  0.2500000000000000   0.3811166900000000  0.5571158400000000  0.5225527700000000   0.5000000000000000  0.1292097300000000  0.7500000000000000   0.5000000000000000  0.8707902700000000  0.2500000000000000   0.0000000000000000  0.6292097300000000  0.7500000000000000   0.0000000000000000  0.3707902700000000  0.2500000000000000   0.7275200700000000  0.8635701800000000  0.6700973200000000   0.2724799300000000  0.8635701800000000  0.8299026800000000   0.7275200700000000  0.1364298200000000  0.1700973200000000   0.2724799300000000  0.1364298200000000  0.3299026800000000   0.2275200700000000  0.3635701800000000  0.6700973200000000   0.7724799300000000  0.3635701800000000  0.8299026800000000   0.2275200700000000  0.6364298200000000  0.1700973200000000   0.7724799300000000  0.6364298200000000  0.3299026800000000vasp-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