# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce77f49c-57f2-4ffb-bcf4-6116383baf1e/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 KHgSbS3 / C2/c (15) / materials id 6678](https://mdr.nims.go.jp/datasets/87549939-582d-4413-8816-580b48eaee73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </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 = 336.295700     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 S K Sb Hg   1.0     8.9174926899999996    0.0000000000000000    0.0260282000000000     0.0000000000000000    8.6805022100000002    0.0000000000000000    -4.3870344599999997    0.0000000000000000   16.3694451600000015 S K Sb Hg  24   8   8   8Direct   0.3916355000000000  0.7327943299999999  0.1030113200000000   0.4689098700000000  0.7831217600000000  0.6031778200000000   0.9689098700000000  0.7168782400000000  0.1031778200000000   0.0310901300000000  0.7168782400000000  0.3968221800000000   0.8916355000000000  0.7672056700000001  0.6030113200000000   0.1083645000000000  0.7672056700000001  0.8969886800000000   0.6083645000000000  0.7327943299999999  0.3969886800000000   0.7631473600000001  0.9884054500000000  0.2672505600000000   0.7368526399999999  0.4884054500000000  0.2327494400000000   0.7368526399999999  0.5115945500000000  0.7327494400000000   0.7631473600000001  0.0115945500000000  0.7672505600000000   0.5310901299999999  0.7831217600000000  0.8968221800000000   0.8916355000000000  0.2327943300000000  0.1030113200000000   0.9689098700000000  0.2831217600000000  0.6031778200000000   0.4689098700000000  0.2168782400000000  0.1031778200000000   0.5310901299999999  0.2168782400000000  0.3968221800000000   0.3916355000000000  0.2672056700000000  0.6030113200000000   0.6083645000000000  0.2672056700000000  0.8969886800000000   0.1083645000000000  0.2327943300000000  0.3969886800000000   0.2631473600000000  0.4884054500000000  0.2672505600000000   0.2368526400000000  0.9884054500000000  0.2327494400000000   0.2368526400000000  0.0115945500000000  0.7327494400000000   0.2631473600000000  0.5115945500000000  0.7672505600000000   0.0310901300000000  0.2831217600000000  0.8968221800000000   0.8215457400000000  0.4255131400000000  0.4185967400000000   0.6784542600000000  0.0744868600000000  0.5814032600000000   0.6784542600000000  0.9255131400000000  0.0814032600000000   0.8215457400000000  0.5744868599999999  0.9185967400000000   0.3215457400000000  0.9255131400000000  0.4185967400000000   0.1784542600000000  0.5744868599999999  0.5814032600000000   0.1784542600000000  0.4255131400000000  0.0814032600000000   0.3215457400000000  0.0744868600000000  0.9185967400000000   0.6682531300000000  0.4062156600000000  0.0920723900000000   0.8317468700000000  0.9062156600000000  0.4079276100000000   0.8317468700000000  0.0937843400000000  0.9079276100000000   0.6682531300000000  0.5937843400000000  0.5920723900000000   0.1682531300000000  0.9062156600000000  0.0920723900000000   0.3317468700000000  0.4062156600000000  0.4079276100000000   0.3317468700000000  0.5937843400000000  0.9079276100000000   0.1682531300000000  0.0937843400000000  0.5920723900000000   0.5000000000000000  0.8398124700000000  0.7500000000000000   0.0000000000000000  0.6601875300000000  0.2500000000000000   0.0000000000000000  0.8246177100000001  0.7500000000000000   0.5000000000000000  0.6753822899999999  0.2500000000000000   0.0000000000000000  0.3398124700000000  0.7500000000000000   0.5000000000000000  0.1601875300000000  0.2500000000000000   0.5000000000000000  0.3246177100000000  0.7500000000000000   0.0000000000000000  0.1753822900000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1 0.000 0.000 0.000