# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c360d93e-e491-4fb8-80a1-4176e218a259/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 Hg2AsCl2 / C2/m (12) / materials id 28224](https://mdr.nims.go.jp/datasets/e2d9b3fc-5577-4a41-bbf8-1b29f5dcc0f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 = 375.246300     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 Cl As Hg   1.0    13.8867568600000002    0.0000000000000000    0.2028553900000000     0.0000000000000000    8.3152540399999992    0.0000000000000000    -1.2949951200000001    0.0000000000000000    8.7825575400000009 Cl As Hg  16   8  16Direct   0.7313267600000000  0.2799446800000000  0.2367489700000000   0.2686732400000000  0.2799446800000000  0.7632510299999999   0.2686732400000000  0.7200553199999999  0.7632510299999999   0.7313267600000000  0.7200553199999999  0.2367489700000000   0.6073467800000000  0.5000000000000000  0.5113660099999999   0.3926532200000000  0.5000000000000000  0.4886339900000000   0.1065493900000000  0.5000000000000000  0.9935993000000000   0.8934506100000000  0.5000000000000000  0.0064007000000000   0.2313267600000000  0.7799446800000001  0.2367489700000000   0.7686732400000000  0.7799446800000001  0.7632510299999999   0.7686732400000000  0.2200553200000000  0.7632510299999999   0.2313267600000000  0.2200553200000000  0.2367489700000000   0.1073467800000000  0.0000000000000000  0.5113660099999999   0.8926532200000000  0.0000000000000000  0.4886339900000000   0.6065493900000001  0.0000000000000000  0.9935993000000000   0.3934506100000000  0.0000000000000000  0.0064007000000000   0.4587185500000000  0.5000000000000000  0.1113185400000000   0.5412814500000001  0.5000000000000000  0.8886814600000000   0.0557949000000000  0.5000000000000000  0.4072049400000000   0.9442051000000000  0.5000000000000000  0.5927950600000000   0.9587185499999999  0.0000000000000000  0.1113185400000000   0.0412814500000000  0.0000000000000000  0.8886814600000000   0.5557949000000000  0.0000000000000000  0.4072049400000000   0.4442051000000000  0.0000000000000000  0.5927950600000000   0.0226579100000000  0.7537845700000000  0.2555642700000000   0.9773420900000001  0.7537845700000000  0.7444357300000000   0.9773420900000001  0.2462154300000000  0.7444357300000000   0.0226579100000000  0.2462154300000000  0.2555642700000000   0.2240508300000000  0.5000000000000000  0.5443829600000001   0.7759491700000000  0.5000000000000000  0.4556170400000000   0.7190758500000001  0.5000000000000000  0.9852169200000001   0.2809241500000000  0.5000000000000000  0.0147830800000000   0.5226579099999999  0.2537845700000000  0.2555642700000000   0.4773420900000000  0.2537845700000000  0.7444357300000000   0.4773420900000000  0.7462154300000000  0.7444357300000000   0.5226579099999999  0.7462154300000000  0.2555642700000000   0.7240508299999999  0.0000000000000000  0.5443829600000001   0.2759491700000000  0.0000000000000000  0.4556170400000000   0.2190758500000000  0.0000000000000000  0.9852169200000001   0.7809241500000000  0.0000000000000000  0.0147830800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2     2 0.000 0.000 0.000