# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47755430-e316-40c3-82c6-b1c3e06434cc/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(InS2)2 / Fd-3m (227) / materials id 20493](https://mdr.nims.go.jp/datasets/94d9fb29-5386-4fcc-88a8-1b80ea900ff3)

## 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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 In   1.0    10.7580174500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7580174500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7580174500000005 Mg S In   8  32  16Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.8823098200000000  0.6176901800000000  0.1176901800000000   0.8676901800000000  0.3676901800000000  0.3676901800000000   0.8676901800000000  0.1323098200000000  0.1323098200000000   0.1176901800000000  0.6176901800000000  0.8823098200000000   0.8823098200000000  0.3823098200000000  0.8823098200000000   0.6323098200000000  0.3676901800000000  0.1323098200000000   0.6323098200000000  0.1323098200000000  0.3676901800000000   0.1176901800000000  0.3823098200000000  0.1176901800000000   0.8823098200000000  0.1176901800000000  0.6176901800000000   0.8676901800000000  0.8676901800000000  0.8676901800000000   0.8676901800000000  0.6323098200000000  0.6323098200000000   0.1176901800000000  0.1176901800000000  0.3823098200000000   0.8823098200000000  0.8823098200000000  0.3823098200000000   0.6323098200000000  0.8676901800000000  0.6323098200000000   0.6323098200000000  0.6323098200000000  0.8676901800000000   0.1176901800000000  0.8823098200000000  0.6176901800000000   0.3823098200000000  0.6176901800000000  0.6176901800000000   0.3676901800000000  0.3676901800000000  0.8676901800000000   0.3676901800000000  0.1323098200000000  0.6323098200000000   0.6176901800000000  0.6176901800000000  0.3823098200000000   0.3823098200000000  0.3823098200000000  0.3823098200000000   0.1323098200000000  0.3676901800000000  0.6323098200000000   0.1323098200000000  0.1323098200000000  0.8676901800000000   0.6176901800000000  0.3823098200000000  0.6176901800000000   0.3823098200000000  0.1176901800000000  0.1176901800000000   0.3676901800000000  0.8676901800000000  0.3676901800000000   0.3676901800000000  0.6323098200000000  0.1323098200000000   0.6176901800000000  0.1176901800000000  0.8823098200000000   0.3823098200000000  0.8823098200000000  0.8823098200000000   0.1323098200000000  0.8676901800000000  0.1323098200000000   0.1323098200000000  0.6323098200000000  0.3676901800000000   0.6176901800000000  0.8823098200000000  0.1176901800000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000vasp-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