# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7c054d9-9cd2-4031-96b7-9d82051ff419/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 K3Ga3As4 / Pnna (52) / materials id 567524](https://mdr.nims.go.jp/datasets/03a758df-89ce-44df-ba46-25fd9315ea87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>  32</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/POSCAR-unitcell K Ga As   1.0     6.6060278900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.9598839899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6382808099999995 K Ga As  12  12  16Direct   0.0607936100000000  0.5945118800000000  0.3799269700000000   0.0607936100000000  0.9054881200000000  0.1200730300000000   0.5607936099999999  0.9054881200000000  0.8799269700000000   0.7500000000000000  0.5000000000000000  0.0801968500000000   0.9392063900000001  0.0945118800000000  0.8799269700000000   0.5607936099999999  0.5945118800000000  0.6200730300000000   0.9392063900000001  0.4054881200000000  0.6200730300000000   0.2500000000000000  0.0000000000000000  0.5801968500000000   0.7500000000000000  0.0000000000000000  0.4198031500000000   0.4392063900000000  0.4054881200000000  0.3799269700000000   0.4392063900000000  0.0945118800000000  0.1200730300000000   0.2500000000000000  0.5000000000000000  0.9198031500000000   0.4019207200000000  0.7169752400000000  0.1112840400000000   0.9019207200000000  0.7830247600000000  0.6112840399999999   0.0980792800000000  0.2169752400000000  0.3887159600000000   0.4019207200000000  0.7830247600000000  0.3887159600000000   0.3078176800000000  0.7500000000000000  0.7500000000000000   0.8078176800000000  0.7500000000000000  0.2500000000000000   0.5980792800000000  0.2830247600000000  0.8887159600000000   0.9019207200000000  0.7169752400000000  0.8887159600000000   0.1921823200000000  0.2500000000000000  0.7500000000000000   0.6921823200000000  0.2500000000000000  0.2500000000000000   0.5980792800000000  0.2169752400000000  0.6112840399999999   0.0980792800000000  0.2830247600000000  0.1112840400000000   0.0406326500000000  0.6754922300000000  0.0950583100000000   0.0405862000000000  0.8633786100000000  0.8063524200000000   0.4594138000000000  0.1366213900000000  0.8063524200000000   0.4593673500000000  0.1754922300000000  0.4049416900000000   0.5406326500000000  0.8245077700000000  0.5950583100000000   0.5406326500000000  0.6754922300000000  0.9049416900000000   0.0405862000000000  0.6366213900000000  0.6936475799999999   0.0406326500000000  0.8245077700000000  0.4049416900000000   0.9594138000000000  0.1366213900000000  0.1936475800000000   0.5405862000000000  0.8633786100000000  0.1936475800000000   0.9593673500000000  0.3245077700000000  0.9049416900000000   0.4593673500000000  0.3245077700000000  0.0950583100000000   0.9594138000000000  0.3633786100000000  0.3063524200000000   0.5405862000000000  0.6366213900000000  0.3063524200000000   0.4594138000000000  0.3633786100000000  0.6936475799999999   0.9593673500000000  0.1754922300000000  0.5950583100000000vasp-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     2 0.000 0.000 0.000