# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e89650b-1ffc-477f-9840-e1221a1c4ec2/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 Bi2PbS4 / Pnma (62) / materials id 641924](https://mdr.nims.go.jp/datasets/1572810d-d895-4af4-b3e9-0bf1e5ec3613)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S   1.0    11.6177150999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0538435799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4523637100000002 Bi Pb S   8   4  16Direct   0.3957505600000000  0.2500000000000000  0.9028000400000000   0.6042494400000000  0.7500000000000000  0.0971999600000000   0.0655068800000000  0.7500000000000000  0.8920291600000000   0.8957505600000000  0.2500000000000000  0.5971999600000000   0.1042494400000000  0.7500000000000000  0.4028000400000000   0.4344931200000000  0.2500000000000000  0.3920291600000000   0.9344931200000000  0.2500000000000000  0.1079708400000000   0.5655068800000000  0.7500000000000000  0.6079708400000000   0.2507325200000000  0.7500000000000000  0.1532241900000000   0.2492674800000000  0.2500000000000000  0.6532241900000000   0.7492674800000000  0.2500000000000000  0.8467758100000000   0.7507325200000000  0.7500000000000000  0.3467758100000000   0.8348601800000000  0.7500000000000000  0.9861310300000000   0.2362375800000000  0.2500000000000000  0.2998044700000000   0.4453414900000000  0.2500000000000000  0.0918587000000000   0.3348601800000000  0.7500000000000000  0.5138689700000000   0.5546585100000000  0.7500000000000000  0.9081413000000000   0.7637624199999999  0.7500000000000000  0.7001955300000000   0.9453414900000000  0.2500000000000000  0.4081413000000000   0.1651398200000000  0.2500000000000000  0.0138689700000000   0.9836387700000000  0.2500000000000000  0.7857025800000000   0.4836387700000000  0.2500000000000000  0.7142974200000001   0.0163612300000000  0.7500000000000000  0.2142974200000000   0.6651398200000000  0.2500000000000000  0.4861310300000000   0.5163612300000000  0.7500000000000000  0.2857025800000000   0.2637624200000000  0.7500000000000000  0.7998044700000000   0.7362375800000001  0.2500000000000000  0.2001955300000000   0.0546585100000000  0.7500000000000000  0.5918587000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     5     1 0.000 0.000 0.000