# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52503f99-30f6-490f-ba5b-8558be9ca4ef/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 Ba4SiAs4 / P-43n (218) / materials id 14001](https://mdr.nims.go.jp/datasets/8fff27d5-a0e7-4e65-b734-1ba204e64f22)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Si As Ba   1.0    13.2653445800000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2653445800000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2653445800000007 Si As Ba   8  32  32Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6036201999999999  0.8485113500000000  0.1117951500000000   0.6514886500000000  0.1036202000000000  0.3882048500000000   0.8963798000000001  0.6117951500000001  0.6514886500000000   0.1036202000000000  0.6117951500000001  0.3485113500000000   0.6117951500000001  0.6514886500000000  0.8963798000000001   0.3882048500000000  0.3485113500000000  0.8963798000000001   0.8485113500000000  0.8882048500000000  0.3963798000000000   0.8485113500000000  0.1117951500000000  0.6036201999999999   0.1514886500000000  0.8882048500000000  0.6036201999999999   0.3956488700000000  0.3956488700000000  0.3956488700000000   0.6036201999999999  0.1514886500000000  0.8882048500000000   0.6514886500000000  0.8963798000000001  0.6117951500000001   0.8882048500000000  0.3963798000000000  0.8485113500000000   0.3963798000000000  0.8485113500000000  0.8882048500000000   0.8882048500000000  0.6036201999999999  0.1514886500000000   0.1117951500000000  0.3963798000000000  0.1514886500000000   0.3963798000000000  0.1514886500000000  0.1117951500000000   0.3882048500000000  0.6514886500000000  0.1036202000000000   0.6117951500000001  0.3485113500000000  0.1036202000000000   0.8963798000000001  0.3882048500000000  0.3485113500000000   0.1036202000000000  0.3882048500000000  0.6514886500000000   0.3485113500000000  0.1036202000000000  0.6117951500000001   0.3485113500000000  0.8963798000000001  0.3882048500000000   0.1514886500000000  0.1117951500000000  0.3963798000000000   0.1043511300000000  0.8956488700000000  0.1043511300000000   0.1043511300000000  0.1043511300000000  0.8956488700000000   0.8956488700000000  0.1043511300000000  0.1043511300000000   0.6043511300000000  0.6043511300000000  0.3956488700000000   0.3956488700000000  0.6043511300000000  0.6043511300000000   0.6043511300000000  0.3956488700000000  0.6043511300000000   0.8956488700000000  0.8956488700000000  0.8956488700000000   0.1117951500000000  0.6036201999999999  0.8485113500000000   0.1447496700000000  0.1447496700000000  0.1447496700000000   0.3552503300000000  0.6447496699999999  0.3552503300000000   0.6447496699999999  0.3552503300000000  0.3552503300000000   0.3552503300000000  0.3552503300000000  0.6447496699999999   0.1447496700000000  0.8552503300000001  0.8552503300000001   0.8552503300000001  0.8552503300000001  0.1447496700000000   0.8552503300000001  0.1447496700000000  0.8552503300000001   0.6447496699999999  0.6447496699999999  0.6447496699999999   0.9047888800000000  0.8676566999999999  0.6447212600000001   0.9047888800000000  0.1323433000000000  0.3552787400000000   0.8676566999999999  0.6447212600000001  0.9047888800000000   0.1323433000000000  0.6447212600000001  0.0952111200000000   0.6447212600000001  0.9047888800000000  0.8676566999999999   0.3552787400000000  0.0952111200000000  0.8676566999999999   0.5952111200000000  0.8552787400000000  0.3676567000000000   0.5952111200000000  0.1447212600000000  0.6323433000000001   0.4047888800000000  0.8552787400000000  0.6323433000000001   0.1447212600000000  0.6323433000000001  0.5952111200000000   0.6323433000000001  0.4047888800000000  0.8552787400000000   0.6323433000000001  0.5952111200000000  0.1447212600000000   0.8552787400000000  0.3676567000000000  0.5952111200000000   0.3676567000000000  0.5952111200000000  0.8552787400000000   0.8552787400000000  0.6323433000000001  0.4047888800000000   0.1447212600000000  0.3676567000000000  0.4047888800000000   0.3676567000000000  0.4047888800000000  0.1447212600000000   0.3552787400000000  0.9047888800000000  0.1323433000000000   0.6447212600000001  0.0952111200000000  0.1323433000000000   0.8676566999999999  0.3552787400000000  0.0952111200000000   0.1323433000000000  0.3552787400000000  0.9047888800000000   0.0952111200000000  0.1323433000000000  0.6447212600000001   0.0952111200000000  0.8676566999999999  0.3552787400000000   0.4047888800000000  0.1447212600000000  0.3676567000000000vasp-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     1     1     1 0.000 0.000 0.000