# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/906ea147-79fc-4462-8664-6270452ede24/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 GaAsO4 / P3_121 (152) / materials id 3996](https://mdr.nims.go.jp/datasets/23bc73de-fbe0-48c8-8d98-529972c0b1e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</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 = 520.000000     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 = 520.000000     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 O Ga As   1.0     5.0038689800000000    0.0000000000000000    0.0000000000000000    -2.5019344900000000    4.3334776599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4615782900000003 O Ga As  12   3   3Direct   0.2965122600000000  0.3965539100000000  0.1287372700000000   0.6034460900000000  0.8999583500000000  0.4620706000000000   0.1000416500000000  0.7034877399999999  0.7954039300000000   0.8999583500000000  0.6034460900000000  0.5379294000000000   0.7034877399999999  0.1000416500000000  0.2045960700000000   0.3965539100000000  0.2965122600000000  0.8712627300000000   0.3962987200000000  0.3178695000000000  0.3824015400000000   0.6821305000000000  0.0784292200000000  0.7157348700000000   0.9215707800000000  0.6037012800000000  0.0490682000000000   0.0784292200000000  0.6821305000000000  0.2842651300000000   0.6037012800000000  0.9215707800000000  0.9509318000000000   0.3178695000000000  0.3962987200000000  0.6175984600000000   0.4512375400000000  0.0000000000000000  0.3333333300000000   0.0000000000000000  0.4512375400000000  0.6666666700000000   0.5487624600000001  0.5487624600000001  0.0000000000000000   0.4496285600000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.4496285600000000  0.1666666700000000   0.5503714399999999  0.5503714399999999  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5     5     2 0.000 0.000 0.000