# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d66fbdaf-d4c6-4be9-9df6-f1a883c86f17/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 Bi2(PbS2)3 / C2/m (12) / materials id 629690](https://mdr.nims.go.jp/datasets/7eb611e1-00fd-4224-ac16-83c1ca46ca71)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  36</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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/POSCAR-unitcell Bi Pb S   1.0    13.4432122700000001    0.0000000000000000   -0.0716619800000000     0.0000000000000000    4.0442664199999996    0.0000000000000000    -0.9610982600000000    0.0000000000000000   20.7479361199999985 Bi Pb S   8  12  24Direct   0.0958824400000000  0.5000000000000000  0.6345620599999999   0.1415355200000000  0.0000000000000000  0.0486034100000000   0.3584644800000000  0.5000000000000000  0.9513965900000000   0.4041175600000000  0.0000000000000000  0.3654379400000000   0.5958824400000000  0.0000000000000000  0.6345620599999999   0.6415355200000000  0.5000000000000000  0.0486034100000000   0.8584644800000000  0.0000000000000000  0.9513965900000000   0.9041175600000000  0.5000000000000000  0.3654379400000000   0.4232804000000000  0.0000000000000000  0.1371639300000000   0.0767196000000000  0.5000000000000000  0.8628360700000000   0.1361254300000000  0.0000000000000000  0.4551052200000000   0.3287347200000000  0.0000000000000000  0.7352263000000000   0.3638745700000000  0.5000000000000000  0.5448947800000000   0.1712652800000000  0.5000000000000000  0.2647737000000000   0.9232804000000000  0.5000000000000000  0.1371639300000000   0.5767196000000000  0.0000000000000000  0.8628360700000000   0.6361254300000000  0.5000000000000000  0.4551052200000000   0.8287347200000000  0.5000000000000000  0.7352263000000000   0.8638745700000000  0.0000000000000000  0.5448947800000000   0.6712652800000001  0.0000000000000000  0.2647737000000000   0.1859132200000000  0.5000000000000000  0.7505782700000000   0.2337009000000000  0.0000000000000000  0.6002549300000000   0.2274151100000000  0.0000000000000000  0.9188082600000000   0.0660406900000000  0.0000000000000000  0.1656314900000000   0.3140867800000000  0.0000000000000000  0.2494217300000000   0.2725848900000000  0.5000000000000000  0.0811917400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2662991000000000  0.5000000000000000  0.3997450700000000   0.4339593100000000  0.5000000000000000  0.8343685100000000   0.4647730800000000  0.5000000000000000  0.6644204800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0352269200000000  0.0000000000000000  0.3355795200000000   0.6859132200000000  0.0000000000000000  0.7505782700000000   0.7337009000000000  0.5000000000000000  0.6002549300000000   0.7274151099999999  0.5000000000000000  0.9188082600000000   0.5660406900000000  0.5000000000000000  0.1656314900000000   0.8140867800000000  0.5000000000000000  0.2494217300000000   0.7725848900000000  0.0000000000000000  0.0811917400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7662991000000000  0.0000000000000000  0.3997450700000000   0.9339593100000000  0.0000000000000000  0.8343685100000000   0.9647730799999999  0.0000000000000000  0.6644204800000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5352269200000002  0.5000000000000000  0.3355795200000000vasp-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     1     5     1 0.000 0.000 0.000