# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d807c7f-7bea-4ae9-b8a1-dc5528a1c465/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 Ge(BiTe2)2 / R-3m (166) / materials id 27948](https://mdr.nims.go.jp/datasets/a546faed-6917-4dd5-9fc8-eb4b169a3931)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Te Bi   1.0     4.3102624000000000    0.0000000000000000    0.0000000000000000    -2.1551311900000001    3.7327967300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   40.9724373000000028 Ge Te Bi   3  12   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.2001019000000000   0.0000000000000000  0.0000000000000000  0.2936105600000000   0.0000000000000000  0.0000000000000000  0.1332314300000000   0.6666666700000000  0.3333333300000000  0.0397227700000000   0.3333333300000000  0.6666666700000000  0.5334352400000000   0.6666666700000000  0.3333333300000000  0.6269438899999999   0.6666666700000000  0.3333333300000000  0.4665647600000000   0.3333333300000000  0.6666666700000000  0.3730561100000000   0.0000000000000000  0.0000000000000000  0.8667685700000000   0.3333333300000000  0.6666666700000000  0.9602772300000000   0.3333333300000000  0.6666666700000000  0.7998981000000001   0.0000000000000000  0.0000000000000000  0.7063894399999999   0.3333333300000000  0.6666666700000000  0.2430653700000000   0.3333333300000000  0.6666666700000000  0.0902679700000000   0.0000000000000000  0.0000000000000000  0.5763986999999999   0.0000000000000000  0.0000000000000000  0.4236013000000000   0.6666666700000000  0.3333333300000000  0.9097320300000000   0.6666666700000000  0.3333333300000000  0.7569346299999999vasp-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     5     5     1 0.000 0.000 0.000