# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9632d6a0-fea7-4456-8f74-3d1c31d8a250/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 Ba2GeSe4 / P2_1/m (11) / materials id 11902](https://mdr.nims.go.jp/datasets/2d32c713-c773-43e6-ac44-1986e55b3c69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Se Ba   1.0     6.9761038299999996    0.0000000000000000   -0.0613636700000000     0.0000000000000000    7.0389449400000004    0.0000000000000000    -2.9173123699999999    0.0000000000000000    8.6576145499999999 Ge Se Ba   2   8   4Direct   0.2060394900000000  0.2500000000000000  0.7892357100000000   0.7939605100000000  0.7500000000000000  0.2107642900000000   0.9860618000000000  0.9881688199999999  0.7268622800000000   0.0139382000000000  0.4881688200000000  0.2731377200000000   0.0139382000000000  0.0118311800000000  0.2731377200000000   0.9860618000000000  0.5118311800000002  0.7268622800000000   0.3686756000000000  0.2500000000000000  0.0611737400000000   0.6313244000000000  0.7500000000000000  0.9388262600000000   0.4113775100000000  0.2500000000000000  0.6289016400000000   0.5886224900000000  0.7500000000000000  0.3710983600000000   0.2818197400000000  0.7500000000000000  0.5758059600000001   0.7181802600000000  0.2500000000000000  0.4241940400000000   0.2158038300000000  0.7500000000000000  0.0475659900000000   0.7841961700000000  0.2500000000000000  0.9524340099999999vasp-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     3     2 0.000 0.000 0.000