# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d86da92-c370-4e0b-ba96-a5ae4e8a5400/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 Ba4SiP4 / P-43n (218) / materials id 14214](https://mdr.nims.go.jp/datasets/2fcd7251-4751-4224-8f00-b74bb6f631ec)

## 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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 = 331.552000     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 P Ba   1.0    12.9570515499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9570515499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9570515499999992 Si P Ba   8  32  32Direct   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   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.8981964900000000  0.3911042700000000  0.3465391000000000   0.1088957300000000  0.6018035100000000  0.8465391000000000   0.6018035100000000  0.1534609000000000  0.8911042700000000   0.6018035100000000  0.8465391000000000  0.1088957300000000   0.8911042700000000  0.3981964900000000  0.8465391000000000   0.3981964900000000  0.8465391000000000  0.8911042700000000   0.8911042700000000  0.6018035100000000  0.1534609000000000   0.1088957300000000  0.3981964900000000  0.1534609000000000   0.3981964900000000  0.1534609000000000  0.1088957300000000   0.8465391000000000  0.1088957300000000  0.6018035100000000   0.6088957300000000  0.3465391000000000  0.1018035100000000   0.1534609000000000  0.8911042700000000  0.6018035100000000   0.1018035100000000  0.3911042700000000  0.6534609000000000   0.3465391000000000  0.1018035100000000  0.6088957300000000   0.3465391000000000  0.8981964900000000  0.3911042700000000   0.1534609000000000  0.1088957300000000  0.3981964900000000   0.8978667700000000  0.8978667700000000  0.8978667700000000   0.6021332300000000  0.3978667700000000  0.6021332300000000   0.3978667700000000  0.6021332300000000  0.6021332300000000   0.6021332300000000  0.6021332300000000  0.3978667700000000   0.8978667700000000  0.1021332300000000  0.1021332300000000   0.1021332300000000  0.1021332300000000  0.8978667700000000   0.1021332300000000  0.8978667700000000  0.1021332300000000   0.3978667700000000  0.3978667700000000  0.3978667700000000   0.8465391000000000  0.8911042700000000  0.3981964900000000   0.3911042700000000  0.3465391000000000  0.8981964900000000   0.6088957300000000  0.6534609000000000  0.8981964900000000   0.1018035100000000  0.6088957300000000  0.3465391000000000   0.8981964900000000  0.6088957300000000  0.6534609000000000   0.6534609000000000  0.1018035100000000  0.3911042700000000   0.6534609000000000  0.8981964900000000  0.6088957300000000   0.3911042700000000  0.6534609000000000  0.1018035100000000   0.9068514400000000  0.8666608200000000  0.6461161000000000   0.9068514400000000  0.1333391800000000  0.3538839000000000   0.8666608200000000  0.6461161000000000  0.9068514400000000   0.1333391800000000  0.6461161000000000  0.0931485600000000   0.6461161000000000  0.9068514400000000  0.8666608200000000   0.3538839000000000  0.0931485600000000  0.8666608200000000   0.5931485599999999  0.8538839000000000  0.3666608200000000   0.5931485599999999  0.1461161000000000  0.6333391800000000   0.4068514400000000  0.8538839000000000  0.6333391800000000   0.1461161000000000  0.6333391800000000  0.5931485599999999   0.6333391800000000  0.4068514400000000  0.8538839000000000   0.6333391800000000  0.5931485599999999  0.1461161000000000   0.8538839000000000  0.3666608200000000  0.5931485599999999   0.3666608200000000  0.5931485599999999  0.8538839000000000   0.8538839000000000  0.6333391800000000  0.4068514400000000   0.1461161000000000  0.3666608200000000  0.4068514400000000   0.3666608200000000  0.4068514400000000  0.1461161000000000   0.3538839000000000  0.9068514400000000  0.1333391800000000   0.6461161000000000  0.0931485600000000  0.1333391800000000   0.8666608200000000  0.3538839000000000  0.0931485600000000   0.1333391800000000  0.3538839000000000  0.9068514400000000   0.0931485600000000  0.1333391800000000  0.6461161000000000   0.0931485600000000  0.8666608200000000  0.3538839000000000   0.4068514400000000  0.1461161000000000  0.3666608200000000   0.1461279500000000  0.1461279500000000  0.1461279500000000   0.3538720500000000  0.6461279500000000  0.3538720500000000   0.6461279500000000  0.3538720500000000  0.3538720500000000   0.3538720500000000  0.3538720500000000  0.6461279500000000   0.1461279500000000  0.8538720500000000  0.8538720500000000   0.8538720500000000  0.8538720500000000  0.1461279500000000   0.8538720500000000  0.1461279500000000  0.8538720500000000   0.6461279500000000  0.6461279500000000  0.6461279500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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