# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a401cad-911e-4240-bec0-591ee55fe020/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 SrGe2 / Pnma (62) / materials id 1244](https://mdr.nims.go.jp/datasets/d119c6cb-7d10-4bec-94bb-00b9e12fd163)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ge Sr   1.0     8.6736943899999996    0.0000000000000000    0.0000000000000000    -0.0000000000000000    6.4425893299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0331420199999997 Ge Sr  16   8Direct   0.3097007500000000  0.9481782300000000  0.3493308800000000   0.6902992500000000  0.4481782300000000  0.6506691200000000   0.8097007500000000  0.5518217700000000  0.1506691200000000   0.1902992500000000  0.0518217700000000  0.8493308800000000   0.6902992500000000  0.0518217700000000  0.6506691200000000   0.3097007500000000  0.5518217700000000  0.3493308800000000   0.1902992500000000  0.4481782300000000  0.8493308800000000   0.8097007500000000  0.9481782300000000  0.1506691200000000   0.5638379400000000  0.7500000000000000  0.0943643100000000   0.4361620600000000  0.2500000000000000  0.9056356900000000   0.0638379400000000  0.7500000000000000  0.4056356900000000   0.9361620600000000  0.2500000000000000  0.5943643100000000   0.8049712900000000  0.7500000000000000  0.9510871800000000   0.1950287100000000  0.2500000000000000  0.0489128200000000   0.3049712900000000  0.7500000000000000  0.5489128200000000   0.6950287100000000  0.2500000000000000  0.4510871800000000   0.3466168100000000  0.2500000000000000  0.5942959700000000   0.6533831900000000  0.7500000000000000  0.4057040300000000   0.8466168100000000  0.2500000000000000  0.9057040300000000   0.1533831900000000  0.7500000000000000  0.0942959700000000   0.5160055099999998  0.2500000000000000  0.1916399500000000   0.4839944900000000  0.7500000000000000  0.8083600500000000   0.0160055100000000  0.2500000000000000  0.3083600500000000   0.9839944900000001  0.7500000000000000  0.6916399500000000vasp-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     3     2 0.000 0.000 0.000