# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74689ec5-51d1-40b0-9470-12e020c9e433/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 GeAsSe / Pnna (52) / materials id 29249](https://mdr.nims.go.jp/datasets/0dc41074-af69-4c85-a57b-e359d970897d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ge As Se   1.0     5.0896761699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1449157700000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5562782800000008 Ge As Se   8   8   8Direct   0.2500000000000000  0.0000000000000000  0.7643828000000000   0.2500000000000000  0.5000000000000000  0.7356172000000001   0.7500000000000000  0.0000000000000000  0.2356172000000000   0.7500000000000000  0.5000000000000000  0.2643828000000000   0.2954334700000000  0.2500000000000000  0.2500000000000000   0.2045665300000000  0.7500000000000000  0.2500000000000000   0.7045665300000000  0.7500000000000000  0.7500000000000000   0.7954334700000000  0.2500000000000000  0.7500000000000000   0.0784248500000000  0.4139705100000000  0.1254970800000000   0.0784248500000000  0.0860294900000000  0.3745029200000000   0.4215751500000000  0.9139705100000000  0.3745029200000000   0.4215751500000000  0.5860294900000000  0.1254970800000000   0.9215751500000000  0.5860294900000000  0.8745029200000000   0.9215751500000000  0.9139705100000000  0.6254970799999999   0.5784248500000000  0.0860294900000000  0.6254970799999999   0.5784248500000000  0.4139705100000000  0.8745029200000000   0.9221157700000000  0.8413125600000000  0.1057015700000000   0.9221157700000000  0.6586874400000000  0.3942984300000000   0.5778842300000000  0.3413125600000000  0.3942984300000000   0.5778842300000000  0.1586874400000000  0.1057015700000000   0.0778842300000000  0.1586874400000000  0.8942984300000000   0.0778842300000000  0.3413125600000000  0.6057015700000000   0.4221157700000000  0.6586874400000000  0.6057015700000000   0.4221157700000000  0.8413125600000000  0.8942984300000000vasp-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     4     2     2 0.000 0.000 0.000