# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2343d85-283d-4a2a-a47f-86a469786689/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 Ba2Ge(TeSe)2 / P2_1/m (11) / materials id 570803](https://mdr.nims.go.jp/datasets/1a9b5e55-9905-42cd-9a2c-1882580f36a3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  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>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 Ba Ge Te Se   1.0     7.3423594100000003    0.0000000000000000   -0.0237140800000000     0.0000000000000000    7.1534905499999999    0.0000000000000000    -2.9456750700000001    0.0000000000000000    8.8371659499999993 Ba Ge Te Se   4   2   4   4Direct   0.2257745600000000  0.7500000000000000  0.0561861400000000   0.2194690000000000  0.7500000000000000  0.5548054499999999   0.7805310000000000  0.2500000000000000  0.4451945500000000   0.7742254399999999  0.2500000000000000  0.9438138600000000   0.7861927200000001  0.7500000000000000  0.6983090900000000   0.2138072800000000  0.2500000000000000  0.3016909100000000   0.6092153300000001  0.7500000000000000  0.8975164000000000   0.6143126600000000  0.7500000000000000  0.4099506600000000   0.3856873400000000  0.2500000000000000  0.5900493400000000   0.3907846700000000  0.2500000000000000  0.1024836000000000   0.0005358800000000  0.4933397000000000  0.7541626500000000   0.9994641200000000  0.9933397000000000  0.2458373500000000   0.9994641200000000  0.5066603000000001  0.2458373500000000   0.0005358800000000  0.0066603000000000  0.7541626500000000vasp-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