# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad4cc8d6-5202-4689-bc49-977063adf856/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 K6Na3GaSb4 / P6_3/mmc (194) / materials id 6112](https://mdr.nims.go.jp/datasets/f6461d5b-4258-4b82-a03c-1460ecaeea85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Na K Ga Sb   1.0    10.1438993300000000    0.0000000000000000    0.0000000000000000    -5.0719496700000004    8.7848745200000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4133437900000008 Na K Ga Sb   6  12   2   8Direct   0.2304654400000000  0.1152327200000000  0.7500000000000000   0.8847672800000000  0.7695345600000000  0.7500000000000000   0.1152327200000000  0.8847672800000000  0.2500000000000000   0.7695345600000000  0.8847672800000000  0.2500000000000000   0.8847672800000000  0.1152327200000000  0.7500000000000000   0.1152327200000000  0.2304654400000000  0.2500000000000000   0.4147403600000000  0.2073701800000000  0.4601556300000000   0.7926298200000000  0.5852596400000001  0.0398443700000000   0.2073701800000000  0.4147403600000000  0.5398443700000000   0.5852596400000001  0.7926298200000000  0.9601556300000000   0.2073701800000000  0.4147403600000000  0.9601556300000000   0.2073701800000000  0.7926298200000000  0.9601556300000000   0.7926298200000000  0.5852596400000001  0.4601556300000000   0.2073701800000000  0.7926298200000000  0.5398443700000000   0.7926298200000000  0.2073701800000000  0.0398443700000000   0.5852596400000001  0.7926298200000000  0.5398443700000000   0.4147403600000000  0.2073701800000000  0.0398443700000000   0.7926298200000000  0.2073701800000000  0.4601556300000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.4814564600000000  0.9629129199999999  0.2500000000000000   0.5185435400000000  0.4814564600000000  0.7500000000000000   0.9629129199999999  0.4814564600000000  0.7500000000000000   0.0370870800000000  0.5185435400000000  0.2500000000000000   0.4814564600000000  0.5185435400000000  0.2500000000000000   0.5185435400000000  0.0370870800000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2 0.000 0.000 0.000