# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22940945-d637-4036-99c7-a144e643c78b/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 Mg(ScS2)2 / Fd-3m (227) / materials id 14307](https://mdr.nims.go.jp/datasets/f65df72b-d261-4c66-8002-4775aa518f4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg S Sc   1.0    10.5862788099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5862788099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5862788099999996 Mg S Sc   8  32  16Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1330331600000000  0.6330331600000000  0.3669668400000000   0.3830331600000000  0.6169668400000000  0.6169668400000000   0.6169668400000000  0.6169668400000000  0.3830331600000000   0.1330331600000000  0.8669668400000000  0.1330331600000000   0.3669668400000000  0.6330331600000000  0.1330331600000000   0.3830331600000000  0.3830331600000000  0.3830331600000000   0.6169668400000000  0.3830331600000000  0.6169668400000000   0.3669668400000000  0.8669668400000000  0.3669668400000000   0.1330331600000000  0.1330331600000000  0.8669668400000000   0.3830331600000000  0.1169668400000000  0.1169668400000000   0.6169668400000000  0.1169668400000000  0.8830331600000000   0.1330331600000000  0.3669668400000000  0.6330331600000000   0.3669668400000000  0.1330331600000000  0.6330331600000000   0.3830331600000000  0.8830331600000000  0.8830331600000000   0.6169668400000000  0.8830331600000000  0.1169668400000000   0.3669668400000000  0.3669668400000000  0.8669668400000000   0.6330331600000000  0.6330331600000000  0.8669668400000000   0.8830331600000000  0.6169668400000000  0.1169668400000000   0.1169668400000000  0.6169668400000000  0.8830331600000000   0.6330331600000000  0.8669668400000000  0.6330331600000000   0.8669668400000000  0.6330331600000000  0.6330331600000000   0.8830331600000000  0.3830331600000000  0.8830331600000000   0.1169668400000000  0.3830331600000000  0.1169668400000000   0.8669668400000000  0.8669668400000000  0.8669668400000000   0.6330331600000000  0.1330331600000000  0.3669668400000000   0.8830331600000000  0.1169668400000000  0.6169668400000000   0.1169668400000000  0.1169668400000000  0.3830331600000000   0.6330331600000000  0.3669668400000000  0.1330331600000000   0.8669668400000000  0.1330331600000000  0.1330331600000000   0.8830331600000000  0.8830331600000000  0.3830331600000000   0.1169668400000000  0.8830331600000000  0.6169668400000000   0.8669668400000000  0.3669668400000000  0.3669668400000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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