# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/230efa74-30a3-4633-8b70-6dbd94e9139d/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 Ga4GeS4 / Pa-3 (205) / materials id 531297](https://mdr.nims.go.jp/datasets/730cf3dc-30f4-4e63-83e0-850664d5c506)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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>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/POSCAR-unitcell Ga Ge S   1.0    11.3953482800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3953482800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3953482800000003 Ga Ge S  32   8  32Direct   0.2225478000000000  0.7774522000000000  0.2774522000000000   0.2236152900000000  0.5371710800000000  0.0667480200000000   0.4332519800000000  0.7763847100000000  0.0371710800000000   0.4628289200000000  0.5667480200000000  0.2763847100000000   0.5371710800000000  0.0667480200000000  0.2236152900000000   0.5667480200000000  0.2763847100000000  0.4628289200000000   0.7225478000000001  0.7225478000000001  0.7225478000000001   0.7225478000000001  0.7774522000000000  0.2225478000000000   0.7236152900000000  0.9628289200000000  0.9332519800000000   0.7236152900000000  0.5371710800000000  0.4332519800000000   0.7763847100000000  0.0371710800000000  0.4332519800000000   0.7774522000000000  0.2774522000000000  0.2225478000000000   0.9332519800000000  0.7236152900000000  0.9628289200000000   0.9332519800000000  0.7763847100000000  0.4628289200000000   0.9628289200000000  0.9332519800000000  0.7236152900000000   0.9628289200000000  0.5667480200000000  0.2236152900000000   0.0371710800000000  0.4332519800000000  0.7763847100000000   0.0371710800000000  0.0667480200000000  0.2763847100000000   0.0667480200000000  0.2236152900000000  0.5371710800000000   0.0667480200000000  0.2763847100000000  0.0371710800000000   0.2225478000000000  0.7225478000000001  0.7774522000000000   0.2236152900000000  0.9628289200000000  0.5667480200000000   0.2763847100000000  0.4628289200000000  0.5667480200000000   0.2763847100000000  0.0371710800000000  0.0667480200000000   0.2774522000000000  0.2225478000000000  0.7774522000000000   0.2774522000000000  0.2774522000000000  0.2774522000000000   0.4332519800000000  0.7236152900000000  0.5371710800000000   0.4628289200000000  0.9332519800000000  0.7763847100000000   0.5371710800000000  0.4332519800000000  0.7236152900000000   0.5667480200000000  0.2236152900000000  0.9628289200000000   0.7763847100000000  0.4628289200000000  0.9332519800000000   0.7774522000000000  0.2225478000000000  0.7225478000000001   0.0989805600000000  0.9010194400000000  0.4010194400000000   0.5989805600000000  0.5989805600000000  0.5989805600000000   0.5989805600000000  0.9010194400000000  0.0989805600000000   0.9010194400000000  0.4010194400000000  0.0989805600000000   0.0989805600000000  0.5989805600000000  0.9010194400000000   0.4010194400000000  0.0989805600000000  0.9010194400000000   0.4010194400000000  0.4010194400000000  0.4010194400000000   0.9010194400000000  0.0989805600000000  0.5989805600000000   0.4205879900000000  0.5794120100000000  0.0794120100000000   0.5794120100000000  0.0794120100000000  0.4205879900000000   0.9205879900000000  0.9205879900000000  0.9205879900000000   0.9205879900000000  0.5794120100000000  0.4205879900000000   0.0794120100000000  0.4205879900000000  0.5794120100000000   0.0794120100000000  0.0794120100000000  0.0794120100000000   0.0798249800000000  0.2433011400000000  0.8345573400000000   0.0798249800000000  0.2566988600000000  0.3345573400000000   0.1654426600000000  0.5798249799999999  0.2566988600000000   0.1654426600000000  0.9201750200000000  0.7566988600000000   0.2433011400000000  0.8345573400000000  0.0798249800000000   0.2433011400000000  0.6654426600000001  0.5798249799999999   0.2566988600000000  0.1654426600000000  0.5798249799999999   0.2566988600000000  0.3345573400000000  0.0798249800000000   0.3345573400000000  0.0798249800000000  0.2566988600000000   0.3345573400000000  0.4201750200000000  0.7566988600000000   0.4201750200000000  0.7566988600000000  0.3345573400000000   0.4201750200000000  0.7433011400000000  0.8345573400000000   0.4205879900000000  0.9205879900000000  0.5794120100000000   0.5794120100000000  0.4205879900000000  0.9205879900000000   0.5798249799999999  0.2566988600000000  0.1654426600000000   0.5798249799999999  0.2433011400000000  0.6654426600000001   0.6654426600000001  0.5798249799999999  0.2433011400000000   0.6654426600000001  0.9201750200000000  0.7433011400000000   0.7433011400000000  0.6654426600000001  0.9201750200000000   0.7433011400000000  0.8345573400000000  0.4201750200000000   0.7566988600000000  0.1654426600000000  0.9201750200000000   0.7566988600000000  0.3345573400000000  0.4201750200000000   0.8345573400000000  0.0798249800000000  0.2433011400000000   0.8345573400000000  0.4201750200000000  0.7433011400000000   0.9201750200000000  0.7433011400000000  0.6654426600000001   0.9201750200000000  0.7566988600000000  0.1654426600000000vasp-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