# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74b1c72e-cb76-4c63-baad-e81511b7ddac/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 Sr4TiAs4 / P-43n (218) / materials id 15501](https://mdr.nims.go.jp/datasets/5183dcc3-1c46-4f1e-a482-827c7177f18e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Ti As Sr   1.0    12.7834847299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7834847299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7834847299999996 Ti As Sr   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   0.6091423100000000  0.8559277600000000  0.1154468700000000   0.6440722400000001  0.1091423100000000  0.3845531300000000   0.8908576900000000  0.6154468700000000  0.6440722400000001   0.1091423100000000  0.6154468700000000  0.3559277600000000   0.6154468700000000  0.6440722400000001  0.8908576900000000   0.3845531300000000  0.3559277600000000  0.8908576900000000   0.8559277600000000  0.8845531300000000  0.3908576900000000   0.8559277600000000  0.1154468700000000  0.6091423100000000   0.1440722400000000  0.8845531300000000  0.6091423100000000   0.3898858800000000  0.3898858800000000  0.3898858800000000   0.6091423100000000  0.1440722400000000  0.8845531300000000   0.6440722400000001  0.8908576900000000  0.6154468700000000   0.8845531300000000  0.3908576900000000  0.8559277600000000   0.3908576900000000  0.8559277600000000  0.8845531300000000   0.8845531300000000  0.6091423100000000  0.1440722400000000   0.1154468700000000  0.3908576900000000  0.1440722400000000   0.3908576900000000  0.1440722400000000  0.1154468700000000   0.3845531300000000  0.6440722400000001  0.1091423100000000   0.6154468700000000  0.3559277600000000  0.1091423100000000   0.8908576900000000  0.3845531300000000  0.3559277600000000   0.1091423100000000  0.3845531300000000  0.6440722400000001   0.3559277600000000  0.1091423100000000  0.6154468700000000   0.3559277600000000  0.8908576900000000  0.3845531300000000   0.1440722400000000  0.1154468700000000  0.3908576900000000   0.1101141200000000  0.8898858800000000  0.1101141200000000   0.1101141200000000  0.1101141200000000  0.8898858800000000   0.8898858800000000  0.1101141200000000  0.1101141200000000   0.6101141200000000  0.6101141200000000  0.3898858800000000   0.3898858800000000  0.6101141200000000  0.6101141200000000   0.6101141200000000  0.3898858800000000  0.6101141200000000   0.8898858800000000  0.8898858800000000  0.8898858800000000   0.1154468700000000  0.6091423100000000  0.8559277600000000   0.1471293300000000  0.1471293300000000  0.1471293300000000   0.3528706700000000  0.6471293300000001  0.3528706700000000   0.6471293300000001  0.3528706700000000  0.3528706700000000   0.3528706700000000  0.3528706700000000  0.6471293300000001   0.1471293300000000  0.8528706699999999  0.8528706699999999   0.8528706699999999  0.8528706699999999  0.1471293300000000   0.8528706699999999  0.1471293300000000  0.8528706699999999   0.6471293300000001  0.6471293300000001  0.6471293300000001   0.9044479500000000  0.8624360600000001  0.6471247000000000   0.9044479500000000  0.1375639400000000  0.3528753000000000   0.8624360600000001  0.6471247000000000  0.9044479500000000   0.1375639400000000  0.6471247000000000  0.0955520500000000   0.6471247000000000  0.9044479500000000  0.8624360600000001   0.3528753000000000  0.0955520500000000  0.8624360600000001   0.5955520500000000  0.8528753000000000  0.3624360600000000   0.5955520500000000  0.1471247000000000  0.6375639399999999   0.4044479500000000  0.8528753000000000  0.6375639399999999   0.1471247000000000  0.6375639399999999  0.5955520500000000   0.6375639399999999  0.4044479500000000  0.8528753000000000   0.6375639399999999  0.5955520500000000  0.1471247000000000   0.8528753000000000  0.3624360600000000  0.5955520500000000   0.3624360600000000  0.5955520500000000  0.8528753000000000   0.8528753000000000  0.6375639399999999  0.4044479500000000   0.1471247000000000  0.3624360600000000  0.4044479500000000   0.3624360600000000  0.4044479500000000  0.1471247000000000   0.3528753000000000  0.9044479500000000  0.1375639400000000   0.6471247000000000  0.0955520500000000  0.1375639400000000   0.8624360600000001  0.3528753000000000  0.0955520500000000   0.1375639400000000  0.3528753000000000  0.9044479500000000   0.0955520500000000  0.1375639400000000  0.6471247000000000   0.0955520500000000  0.8624360600000001  0.3528753000000000   0.4044479500000000  0.1471247000000000  0.3624360600000000vasp-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     2     2 0.000 0.000 0.000