# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dec93ea7-6a80-416f-97d9-604a824ff02a/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 K2Sn2Hg3S8 / Aea2 (41) / materials id 18115](https://mdr.nims.go.jp/datasets/6bcf6556-9fce-473e-94cc-d2181f3c584c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</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 Sn Hg   1.0    19.5689814700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8745367200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4600372099999994 S K Sn Hg  32   8   8  12Direct   0.6325048600000001  0.0823049100000000  0.3225901300000000   0.3674951400000000  0.9176950900000000  0.3225901300000000   0.8674951399999999  0.0823049100000000  0.8225901300000000   0.1325048600000000  0.9176950900000000  0.8225901300000000   0.8755487300000000  0.9885889100000000  0.3188969400000000   0.1244512700000000  0.0114110900000000  0.3188969400000000   0.6244512700000000  0.9885889100000000  0.8188969400000000   0.3755487300000000  0.0114110900000000  0.8188969400000000   0.9700277600000000  0.2690721400000000  0.5032958800000000   0.0299722400000000  0.7309278600000000  0.5032958800000000   0.5299722400000000  0.7690721400000000  0.5032958800000000   0.4700277600000000  0.2309278600000000  0.5032958800000000   0.7673914600000000  0.2872969100000000  0.5044925200000000   0.2326085400000000  0.7127030900000000  0.5044925200000000   0.2673914600000000  0.2127030900000000  0.5044925200000000   0.7326085400000000  0.7872969100000000  0.5044925200000000   0.6325048600000001  0.5823049100000000  0.8225901300000000   0.3674951400000000  0.4176950900000000  0.8225901300000000   0.8674951399999999  0.5823049100000000  0.3225901300000000   0.1325048600000000  0.4176950900000000  0.3225901300000000   0.8755487300000000  0.4885889100000000  0.8188969400000000   0.1244512700000000  0.5114110900000000  0.8188969400000000   0.6244512700000000  0.4885889100000000  0.3188969400000000   0.3755487300000000  0.5114110900000000  0.3188969400000000   0.9700277600000000  0.7690721400000000  0.0032958800000000   0.0299722400000000  0.2309278600000000  0.0032958800000000   0.5299722400000000  0.2690721400000000  0.0032958800000000   0.4700277600000000  0.7309278600000000  0.0032958800000000   0.7673914600000000  0.7872969100000000  0.0044925200000000   0.2326085400000000  0.2127030900000000  0.0044925200000000   0.2673914600000000  0.7127030900000000  0.0044925200000000   0.7326085400000000  0.2872969100000000  0.0044925200000000   0.8814769900000000  0.7915177200000000  0.6572802200000001   0.1185230100000000  0.2084822800000000  0.6572802200000001   0.6185230100000000  0.2915177200000000  0.6572802200000001   0.3814769900000000  0.7084822800000000  0.6572802200000001   0.8814769900000000  0.2915177200000000  0.1572802200000000   0.1185230100000000  0.7084822800000000  0.1572802200000000   0.6185230100000000  0.7915177200000000  0.1572802200000000   0.3814769900000000  0.2084822800000000  0.1572802200000000   0.8667382700000000  0.2849073700000000  0.6625970700000000   0.1332617300000000  0.7150926300000000  0.6625970700000000   0.6332617300000001  0.7849073700000000  0.6625970700000000   0.3667382700000000  0.2150926300000000  0.6625970700000000   0.8667382700000000  0.7849073700000000  0.1625970700000000   0.1332617300000000  0.2150926300000000  0.1625970700000000   0.6332617300000001  0.2849073700000000  0.1625970700000000   0.3667382700000000  0.7150926300000000  0.1625970700000000   0.7547333100000000  0.0387972100000000  0.3536810900000000   0.2452666900000000  0.9612027900000000  0.3536810900000000   0.7452666900000000  0.0387972100000000  0.8536810900000000   0.2547333100000000  0.9612027900000000  0.8536810900000000   0.0000000000000000  0.0000000000000000  0.0076622600000000   0.5000000000000000  0.0000000000000000  0.5076622600000000   0.7547333100000000  0.5387972100000000  0.8536810900000000   0.2452666900000000  0.4612027900000000  0.8536810900000000   0.7452666900000000  0.5387972100000000  0.3536810900000000   0.2547333100000000  0.4612027900000000  0.3536810900000000   0.0000000000000000  0.5000000000000000  0.5076622600000000   0.5000000000000000  0.5000000000000000  0.0076622600000000vasp-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     1     2     2 0.000 0.000 0.000