# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53b3a9a5-874e-456e-9327-1c9af6a1981f/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 K2Cd(AuS)4 / Ibam (72) / materials id 557832](https://mdr.nims.go.jp/datasets/fac56f88-3e3a-4036-abc5-cf025d5fdda0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 K Cd Au S   1.0     6.9435849799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5343510499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6670638899999997 K Cd Au S   8   4  16  16Direct   0.3337202900000000  0.8484517000000000  0.5000000000000000   0.8337202900000000  0.6515483000000000  0.5000000000000000   0.1662797100000000  0.3484517000000000  0.5000000000000000   0.6662797100000000  0.1515483000000000  0.5000000000000000   0.8337202900000000  0.3484517000000000  0.0000000000000000   0.3337202900000000  0.1515483000000000  0.0000000000000000   0.6662797100000000  0.8484517000000000  0.0000000000000000   0.1662797100000000  0.6515483000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.1393164600000000   0.5000000000000000  0.5000000000000000  0.8606835400000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.6393164600000000   0.5000000000000000  0.5000000000000000  0.3606835400000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.6393164600000000   0.0000000000000000  0.0000000000000000  0.3606835400000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.1393164600000000   0.0000000000000000  0.0000000000000000  0.8606835400000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7826084000000000  0.6121704100000001  0.1296992100000000   0.7826084000000000  0.3878295900000000  0.6296992100000001   0.7826084000000000  0.6121704100000001  0.8703007899999999   0.2173916000000000  0.3878295900000000  0.8703007899999999   0.2173916000000000  0.6121704100000001  0.3703007900000000   0.2173916000000000  0.6121704100000001  0.6296992100000001   0.7826084000000000  0.3878295900000000  0.3703007900000000   0.2173916000000000  0.3878295900000000  0.1296992100000000   0.2826084000000000  0.1121704100000000  0.6296992100000001   0.2826084000000000  0.8878295899999999  0.1296992100000000   0.2826084000000000  0.1121704100000000  0.3703007900000000   0.7173916000000000  0.8878295899999999  0.3703007900000000   0.7173916000000000  0.1121704100000000  0.8703007899999999   0.7173916000000000  0.1121704100000000  0.1296992100000000   0.2826084000000000  0.8878295899999999  0.8703007899999999   0.7173916000000000  0.8878295899999999  0.6296992100000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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