# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58be1065-781a-4122-8140-0d68915e7447/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 Sr(GaAs)2 / P2/m (10) / materials id 972120](https://mdr.nims.go.jp/datasets/e70e1e32-8791-448b-80a2-796e9ada6b8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  48</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 Sr Ga As   1.0     9.4986180299999994    0.0000000000000000   -0.0105546800000000     0.0000000000000000    4.0474158800000000    0.0000000000000000    -1.2261527100000000    0.0000000000000000   12.3907204800000006 Sr Ga As   4   8   8Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8001964699999999  0.5000000000000000  0.2238343700000000   0.1998035300000000  0.5000000000000000  0.7761656299999999   0.1963819400000000  0.5000000000000000  0.3248788700000000   0.6001481900000001  0.0000000000000000  0.4459453800000000   0.8036180600000000  0.5000000000000000  0.6751211300000000   0.3944276600000000  0.5000000000000000  0.2186438000000000   0.6055723399999999  0.5000000000000000  0.7813562000000001   0.1083753800000000  0.0000000000000000  0.0633518500000000   0.8916246200000000  0.0000000000000000  0.9366481500000000   0.3998518100000000  0.0000000000000000  0.5540546200000001   0.0525406800000000  0.0000000000000000  0.2579986300000000   0.5520287600000000  0.0000000000000000  0.2453484900000000   0.9474593200000000  0.0000000000000000  0.7420013700000000   0.4479712400000000  0.0000000000000000  0.7546515100000000   0.2430324200000000  0.5000000000000000  0.5255221700000000   0.2600095000000000  0.5000000000000000  0.0332697800000000   0.7399905000000000  0.5000000000000000  0.9667302200000000   0.7569675800000000  0.5000000000000000  0.4744778300000000vasp-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     2     5     2 0.000 0.000 0.000