# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b995012e-3133-4dd3-a935-c1aa58c2ef41/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 La2GeS5 / P2_1/c (14) / materials id 622086](https://mdr.nims.go.jp/datasets/5bde3a6f-0744-4c35-b79a-425d207f8ceb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>  80</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 La Ge S   1.0     7.5619448299999998    0.0000000000000000    0.0042473200000000     0.0000000000000000   12.6290661899999996    0.0000000000000000    -1.5271432500000000    0.0000000000000000    7.6680961600000002 La Ge S   8   4  20Direct   0.8423098300000000  0.8332873500000000  0.3643657800000000   0.2386764400000000  0.9057794200000000  0.0393246200000000   0.7613235600000000  0.4057794200000000  0.4606753800000000   0.2386764400000000  0.5942205800000000  0.5393246199999999   0.1576901700000000  0.1667126500000000  0.6356342200000000   0.7613235600000000  0.0942205800000000  0.9606753800000000   0.1576901700000000  0.3332873500000000  0.1356342200000000   0.8423098300000000  0.6667126500000000  0.8643657800000000   0.6598728400000000  0.3826738200000000  0.9109266700000000   0.3401271600000000  0.8826738199999999  0.5890733300000000   0.3401271600000000  0.6173261800000001  0.0890733300000000   0.6598728400000000  0.1173261800000000  0.4109266700000000   0.8744754400000000  0.2931820800000000  0.8040201600000000   0.1692368000000000  0.9754900100000000  0.3787827400000000   0.5404596500000001  0.7639305900000000  0.5458253600000000   0.8307632000000000  0.4754900100000000  0.1212172600000000   0.8744754400000000  0.2068179200000000  0.3040201600000000   0.1255245600000000  0.7068179200000000  0.1959798400000000   0.1255245600000000  0.7931820800000000  0.6959798400000000   0.1402406300000000  0.1202906400000000  0.0020215300000000   0.8307632000000000  0.0245099900000000  0.6212172600000000   0.1402406300000000  0.3797093600000000  0.5020215299999999   0.5785711200000000  0.5079364500000000  0.7165488799999999   0.4595403500000000  0.2360694100000000  0.4541746400000000   0.1692368000000000  0.5245099900000000  0.8787827400000000   0.4214288800000000  0.0079364500000000  0.7834511200000001   0.8597593700000000  0.6202906400000000  0.4979784700000000   0.4214288800000000  0.4920635500000000  0.2834511200000000   0.5785711200000000  0.9920635500000000  0.2165488800000000   0.8597593700000000  0.8797093600000000  0.9979784700000000   0.4595403500000000  0.2639305900000000  0.9541746400000000   0.5404596500000001  0.7360694100000000  0.0458253600000000vasp-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     3     2     3 0.000 0.000 0.000