# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04a82f9c-3a6b-4690-a357-b9149fa8329e/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 TlHg(AsS2)3 / P2_1/c (14) / materials id 6096](https://mdr.nims.go.jp/datasets/e0771a9a-1f09-45ea-ba98-b3032b1fafcc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 S As Hg Tl   1.0     5.9197658700000000    0.0000000000000000   -0.1093072300000000     0.0000000000000000   11.2129304199999993    0.0000000000000000    -5.8517412300000000    0.0000000000000000   16.1076586000000006 S As Hg Tl  24  12   4   4Direct   0.3177074700000000  0.1305076400000000  0.1145100500000000   0.6309983699999999  0.9359770300000000  0.2557496100000000   0.3690016300000000  0.4359770300000000  0.2442503900000000   0.3690016300000000  0.0640229700000000  0.7442503899999999   0.6309983699999999  0.5640229700000000  0.7557496100000000   0.7898077300000000  0.6404044400000000  0.2100021300000000   0.2101922700000000  0.1404044400000000  0.2899978700000000   0.2101922700000000  0.3595955600000000  0.7899978700000000   0.7898077300000000  0.8595955600000000  0.7100021300000000   0.4921955000000000  0.8329009400000000  0.0563960800000000   0.5078045000000000  0.3329009400000000  0.4436039200000000   0.5078045000000000  0.1670990600000000  0.9436039200000000   0.4921955000000000  0.6670990600000000  0.5563960800000001   0.9549169300000000  0.6438090400000001  0.0519755100000000   0.0450830700000000  0.1438090400000000  0.4480244900000000   0.0450830700000000  0.3561909600000000  0.9480244900000000   0.2743567900000000  0.6530732200000000  0.8820131000000000   0.7256432100000000  0.1530732200000000  0.6179869000000000   0.7256432100000000  0.3469267800000000  0.1179869000000000   0.2743567900000000  0.8469267800000000  0.3820131000000000   0.6822925300000000  0.8694923600000000  0.8854899500000000   0.3177074700000000  0.3694923600000000  0.6145100500000000   0.6822925300000000  0.6305076400000000  0.3854899500000000   0.9549169300000000  0.8561909599999999  0.5519755100000000   0.5918656300000000  0.8670741900000000  0.5652535300000000   0.6736290000000000  0.1565226500000000  0.0851604300000000   0.4081343700000000  0.3670741900000000  0.9347464700000000   0.4081343700000000  0.1329258100000000  0.4347464700000000   0.5918656300000000  0.6329258099999999  0.0652535300000000   0.4536421600000000  0.6312703800000000  0.2470834500000000   0.5463578400000000  0.1312703800000000  0.2529165500000000   0.5463578400000000  0.3687296200000000  0.7529165500000000   0.4536421600000000  0.8687296200000000  0.7470834500000000   0.3263710000000000  0.6565226500000000  0.4148395700000000   0.6736290000000000  0.3434773500000000  0.5851604300000000   0.3263710000000000  0.8434773500000000  0.9148395700000000   0.8528575100000000  0.8962107900000000  0.4031481800000000   0.8528575100000000  0.6037892100000000  0.9031481800000000   0.1471424900000000  0.1037892100000000  0.5968518199999999   0.1471424900000000  0.3962107900000000  0.0968518200000000   0.0622088100000000  0.6141773900000000  0.6878577900000000   0.9377911900000000  0.1141773900000000  0.8121422100000000   0.9377911900000000  0.3858226100000000  0.3121422100000000   0.0622088100000000  0.8858226100000000  0.1878577900000000vasp-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     3     2     1 0.000 0.000 0.000