# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57a815cd-ad4f-4a71-835e-f352d0b80aa6/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 K2GaSb2 / Pnma (62) / materials id 30077](https://mdr.nims.go.jp/datasets/82a9dd69-041f-4560-a011-9447427c9675)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>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 K Ga Sb   1.0    14.8591087900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3575209800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1291355599999999 K Ga Sb  16   8  16Direct   0.5147559800000000  0.5267770000000001  0.7706363100000000   0.0147559800000000  0.9732229999999999  0.7293636900000000   0.4852440200000000  0.0267770000000000  0.2293636900000000   0.9852440200000000  0.4732230000000000  0.2706363100000000   0.9852440200000000  0.0267770000000000  0.2706363100000000   0.5147559800000000  0.9732229999999999  0.7706363100000000   0.0147559800000000  0.5267770000000001  0.7293636900000000   0.4852440200000000  0.4732230000000000  0.2293636900000000   0.7362244000000000  0.0293140700000000  0.4098127300000000   0.7637756000000000  0.9706859300000000  0.9098127300000000   0.2637756000000000  0.5293140700000001  0.5901872699999999   0.7637756000000000  0.5293140700000001  0.9098127300000000   0.2637756000000000  0.9706859300000000  0.5901872699999999   0.2362244000000000  0.0293140700000000  0.0901872700000000   0.7362244000000000  0.4706859300000000  0.4098127300000000   0.2362244000000000  0.4706859300000000  0.0901872700000000   0.4047966800000000  0.2500000000000000  0.5840792800000000   0.3207397200000000  0.7500000000000000  0.2836663600000000   0.8207397200000000  0.7500000000000000  0.2163336400000000   0.6792602800000000  0.2500000000000000  0.7163336400000000   0.0952033200000000  0.7500000000000000  0.0840792800000000   0.9047966800000000  0.2500000000000000  0.9159207200000000   0.5952033200000000  0.7500000000000000  0.4159207200000000   0.1792602800000000  0.2500000000000000  0.7836663600000000   0.3529043900000000  0.2500000000000000  0.8533138700000000   0.9308915100000000  0.7500000000000000  0.9944499800000000   0.4308915100000000  0.7500000000000000  0.5055500200000000   0.0691084900000000  0.2500000000000000  0.0055500200000000   0.5691084900000001  0.2500000000000000  0.4944499800000000   0.1470956100000000  0.7500000000000000  0.3533138700000000   0.6470956100000000  0.7500000000000000  0.1466861300000000   0.8529043900000000  0.2500000000000000  0.6466861300000000   0.1222769600000000  0.2500000000000000  0.5148673400000000   0.3777230400000000  0.7500000000000000  0.0148673400000000   0.8777230400000000  0.7500000000000000  0.4851326600000000   0.6222769600000000  0.2500000000000000  0.9851326600000000   0.2922557800000000  0.2500000000000000  0.3693726100000000   0.2077442200000000  0.7500000000000000  0.8693726100000000   0.7077442199999999  0.7500000000000000  0.6306273900000000   0.7922557800000000  0.2500000000000000  0.1306273900000000vasp-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     1     2     2 0.000 0.000 0.000