# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33385330-03be-4801-b2f9-6a655d02cea2/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 Ba2GeS4 / Pnma (62) / materials id 540805](https://mdr.nims.go.jp/datasets/1eecd4e0-b13e-4842-9847-5fde574e13dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</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 Ba Ge S   1.0     8.9072515100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7841208699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3186268400000003 Ba Ge S   8   4  16Direct   0.3764512800000000  0.7500000000000000  0.9226471700000000   0.6235487200000001  0.2500000000000000  0.0773528300000000   0.8764512799999999  0.7500000000000000  0.5773528299999999   0.1235487200000000  0.2500000000000000  0.4226471700000000   0.0168349500000000  0.7500000000000000  0.1693880600000000   0.9831650500000000  0.2500000000000000  0.8306119400000000   0.5168349500000000  0.7500000000000000  0.3306119400000000   0.4831650500000000  0.2500000000000000  0.6693880600000000   0.7735192900000000  0.7500000000000000  0.9239136100000001   0.2264807100000000  0.2500000000000000  0.0760863900000000   0.2735192900000000  0.7500000000000000  0.5760863899999999   0.7264807099999999  0.2500000000000000  0.4239136100000000   0.0190760700000000  0.7500000000000000  0.9061462600000000   0.9809239300000000  0.2500000000000000  0.0938537400000000   0.5190760700000000  0.7500000000000000  0.5938537400000000   0.4809239300000000  0.2500000000000000  0.4061462600000000   0.6840733299999999  0.7500000000000000  0.0921975300000000   0.3159266700000000  0.2500000000000000  0.9078024700000000   0.1840733300000000  0.7500000000000000  0.4078024700000000   0.8159266700000000  0.2500000000000000  0.5921975300000000   0.6743081000000000  0.0156104800000000  0.8524219500000000   0.3256919000000000  0.5156104800000000  0.1475780500000000   0.1743081000000000  0.4843895200000000  0.6475780500000000   0.8256919000000000  0.9843895200000000  0.3524219500000000   0.3256919000000000  0.9843895200000000  0.1475780500000000   0.6743081000000000  0.4843895200000000  0.8524219500000000   0.8256919000000000  0.5156104800000000  0.3524219500000000   0.1743081000000000  0.0156104800000000  0.6475780500000000vasp-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