# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0066677-cb1e-4940-aa7b-0a994c80b927/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 Bi2PbSe4 / R-3m (166) / materials id 675543](https://mdr.nims.go.jp/datasets/d583f053-6bc1-49bc-8a97-d8cac04e0334)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 = 309.185500     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 = 309.185500     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 Bi Pb Se   1.0     4.1755708499999997    0.0000000000000000    0.0000000000000000    -2.0877854199999999    3.6161504299999998   -0.0000000000000000    -0.0000000000000000    0.0000000000000000   39.0800604300000032 Bi Pb Se   6   3  12Direct   0.3333333300000000  0.6666666700000000  0.2380866200000000   0.3333333300000000  0.6666666700000000  0.0952467100000000   0.0000000000000000  0.0000000000000000  0.5714199500000000   0.0000000000000000  0.0000000000000000  0.4285800500000000   0.6666666700000000  0.3333333300000000  0.9047532900000000   0.6666666700000000  0.3333333300000000  0.7619133800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1987112200000000   0.6666666700000000  0.3333333300000000  0.0468765400000000   0.0000000000000000  0.0000000000000000  0.2864568000000000   0.0000000000000000  0.0000000000000000  0.1346221100000000   0.3333333300000000  0.6666666700000000  0.5320445600000000   0.3333333300000000  0.6666666700000000  0.3802098700000000   0.6666666700000000  0.3333333300000000  0.6197901299999999   0.6666666700000000  0.3333333300000000  0.4679554400000000   0.0000000000000000  0.0000000000000000  0.8653778900000000   0.0000000000000000  0.0000000000000000  0.7135431999999999   0.3333333300000000  0.6666666700000000  0.9531234600000000   0.3333333300000000  0.6666666700000000  0.8012887800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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