# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0817dcde-90a3-40b2-ba30-a7be9b14fc6c/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 Ba4GeP4 / P-43n (218) / materials id 14215](https://mdr.nims.go.jp/datasets/74463a7c-8b39-45d6-ad5b-a1b4e4eb31bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 = 403.382200     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 P Ge Ba   1.0    13.0332385700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0332385700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0332385700000000 P Ge Ba  32   8  32Direct   0.6507097200000000  0.8956729200000000  0.6121845800000000   0.6507097200000000  0.1043270800000000  0.3878154200000000   0.8956729200000000  0.6121845800000000  0.6507097200000000   0.1043270800000000  0.6121845800000000  0.3492902800000000   0.6121845800000000  0.6507097200000000  0.8956729200000000   0.3878154200000000  0.3492902800000000  0.8956729200000000   0.8492902800000000  0.8878154200000000  0.3956729200000000   0.8492902800000000  0.1121845800000000  0.6043270800000000   0.1507097200000000  0.8878154200000000  0.6043270800000000   0.1121845800000000  0.6043270800000000  0.8492902800000000   0.6043270800000000  0.1507097200000000  0.8878154200000000   0.6043270800000000  0.8492902800000000  0.1121845800000000   0.8878154200000000  0.3956729200000000  0.8492902800000000   0.3956729200000000  0.8492902800000000  0.8878154200000000   0.8878154200000000  0.6043270800000000  0.1507097200000000   0.1121845800000000  0.3956729200000000  0.1507097200000000   0.3956729200000000  0.1507097200000000  0.1121845800000000   0.3878154200000000  0.6507097200000000  0.1043270800000000   0.6121845800000000  0.3492902800000000  0.1043270800000000   0.8956729200000000  0.3878154200000000  0.3492902800000000   0.1043270800000000  0.3878154200000000  0.6507097200000000   0.3492902800000000  0.1043270800000000  0.6121845800000000   0.3492902800000000  0.8956729200000000  0.3878154200000000   0.1507097200000000  0.1121845800000000  0.3956729200000000   0.8950749099999999  0.8950749099999999  0.8950749099999999   0.6049250900000001  0.3950749100000000  0.6049250900000001   0.3950749100000000  0.6049250900000001  0.6049250900000001   0.6049250900000001  0.6049250900000001  0.3950749100000000   0.8950749099999999  0.1049250900000000  0.1049250900000000   0.1049250900000000  0.1049250900000000  0.8950749099999999   0.1049250900000000  0.8950749099999999  0.1049250900000000   0.3950749100000000  0.3950749100000000  0.3950749100000000   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   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9049544700000000  0.8673752700000000  0.6450216900000000   0.9049544700000000  0.1326247300000000  0.3549783100000000   0.8673752700000000  0.6450216900000000  0.9049544700000000   0.1326247300000000  0.6450216900000000  0.0950455300000000   0.6450216900000000  0.9049544700000000  0.8673752700000000   0.3549783100000000  0.0950455300000000  0.8673752700000000   0.5950455299999999  0.8549783100000000  0.3673752700000000   0.5950455299999999  0.1450216900000000  0.6326247300000001   0.4049544700000000  0.8549783100000000  0.6326247300000001   0.1450216900000000  0.6326247300000001  0.5950455299999999   0.6326247300000001  0.4049544700000000  0.8549783100000000   0.6326247300000001  0.5950455299999999  0.1450216900000000   0.8549783100000000  0.3673752700000000  0.5950455299999999   0.3673752700000000  0.5950455299999999  0.8549783100000000   0.8549783100000000  0.6326247300000001  0.4049544700000000   0.1450216900000000  0.3673752700000000  0.4049544700000000   0.3673752700000000  0.4049544700000000  0.1450216900000000   0.3549783100000000  0.9049544700000000  0.1326247300000000   0.6450216900000000  0.0950455300000000  0.1326247300000000   0.8673752700000000  0.3549783100000000  0.0950455300000000   0.1326247300000000  0.3549783100000000  0.9049544700000000   0.0950455300000000  0.1326247300000000  0.6450216900000000   0.0950455300000000  0.8673752700000000  0.3549783100000000   0.4049544700000000  0.1450216900000000  0.3673752700000000   0.1450147000000000  0.1450147000000000  0.1450147000000000   0.3549853000000000  0.6450146999999999  0.3549853000000000   0.6450146999999999  0.3549853000000000  0.3549853000000000   0.3549853000000000  0.3549853000000000  0.6450146999999999   0.1450147000000000  0.8549853000000001  0.8549853000000001   0.8549853000000001  0.8549853000000001  0.1450147000000000   0.8549853000000001  0.1450147000000000  0.8549853000000001   0.6450146999999999  0.6450146999999999  0.6450146999999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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