# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/92283eaf-68d8-45cc-900d-5cd5ce93d695/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 K2NaGaAs2 / Ibam (72) / materials id 9676](https://mdr.nims.go.jp/datasets/05db7000-25fe-4378-88ad-d1385c2ca2bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 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>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na K Ga As   1.0     6.6898935399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.8068957700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5351534200000003 Na K Ga As   4   8   4   8Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2574734700000000  0.8266853300000000  0.5000000000000000   0.7425265300000000  0.8266853300000000  0.0000000000000000   0.7574734700000000  0.6733146700000000  0.5000000000000000   0.2425265300000000  0.6733146700000000  0.0000000000000000   0.7574734700000000  0.3266853300000000  0.0000000000000000   0.2425265300000000  0.3266853300000000  0.5000000000000000   0.2574734700000000  0.1733146700000000  0.0000000000000000   0.7425265300000000  0.1733146700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.7019162000000000  0.5953515800000000  0.0000000000000000   0.7980838000000000  0.9046484200000000  0.5000000000000000   0.2019162000000000  0.9046484200000000  0.0000000000000000   0.2980838000000000  0.5953515800000000  0.5000000000000000   0.2019162000000000  0.0953515800000000  0.5000000000000000   0.2980838000000000  0.4046484200000000  0.0000000000000000   0.7019162000000000  0.4046484200000000  0.5000000000000000   0.7980838000000000  0.0953515800000000  0.0000000000000000vasp-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     1     3 0.000 0.000 0.000