# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a91281d6-1e09-4444-93aa-62297aa8b7f0/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 GePdS3 / C2/m (12) / materials id 541785](https://mdr.nims.go.jp/datasets/96d5e4c7-be4b-4165-a942-86c25f3a889a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  24</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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/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 Pd S   1.0    14.3366968700000008    0.0000000000000000    0.3802447400000000     0.0000000000000000    3.4600937400000000    0.0000000000000000    -2.5053720700000000    0.0000000000000000    8.6127959700000005 Ge Pd S   4   4  12Direct   0.0869333900000000  0.0000000000000000  0.3014590200000000   0.4130666100000000  0.5000000000000000  0.6985409800000000   0.5869333900000000  0.5000000000000000  0.3014590200000000   0.9130666100000000  0.0000000000000000  0.6985409800000000   0.3887371400000000  0.0000000000000000  0.0394818100000000   0.1112628600000000  0.5000000000000000  0.9605181900000000   0.8887371400000000  0.5000000000000000  0.0394818100000000   0.6112628600000001  0.0000000000000000  0.9605181900000000   0.1314190300000000  0.5000000000000000  0.4611785800000000   0.3685809700000000  0.0000000000000000  0.5388214200000000   0.1754440900000000  0.0000000000000000  0.1279637600000000   0.3245559100000000  0.5000000000000000  0.8720362400000000   0.4260550400000000  0.5000000000000000  0.2161120300000000   0.0739449600000000  0.0000000000000000  0.7838879700000000   0.6314190300000000  0.0000000000000000  0.4611785800000000   0.8685809700000000  0.5000000000000000  0.5388214200000000   0.6754440900000001  0.5000000000000000  0.1279637600000000   0.8245559099999999  0.0000000000000000  0.8720362400000000   0.9260550400000001  0.0000000000000000  0.2161120300000000   0.5739449599999999  0.5000000000000000  0.7838879700000000vasp-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     1     6     2 0.000 0.000 0.000