# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/494ead39-c131-49f5-9696-f6f88256bc8c/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 CuBi3PbS6 / Pmc2_1 (26) / materials id 542302](https://mdr.nims.go.jp/datasets/87ffab8d-3f9b-4d08-a5af-3d1ffe75e47e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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 = 479.242400     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 = 479.242400     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 Cu S   1.0     3.9861098899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9828638299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3899855900000002 Bi Pb Cu S   6   2   2  12Direct   0.0000000000000000  0.9265474800000000  0.4191073700000000   0.0000000000000000  0.0734525200000000  0.9191073700000000   0.5000000000000000  0.5679299600000001  0.4037139100000000   0.5000000000000000  0.4320700400000000  0.9037139100000000   0.5000000000000000  0.2166525500000000  0.5670029000000000   0.5000000000000000  0.7833474499999999  0.0670029000000000   0.0000000000000000  0.2543800800000000  0.2271311600000000   0.0000000000000000  0.7456199200000000  0.7271311600000000   0.0000000000000000  0.4600719500000000  0.6411723899999999   0.0000000000000000  0.5399280500000000  0.1411723900000000   0.5000000000000000  0.8019120399999999  0.5289279600000000   0.5000000000000000  0.1980879600000000  0.0289279600000000   0.5000000000000000  0.1093897300000000  0.3607886000000000   0.5000000000000000  0.8906102700000000  0.8607886000000000   0.5000000000000000  0.4501524900000000  0.1924183300000000   0.5000000000000000  0.5498475100000000  0.6924183300000000   0.0000000000000000  0.6900940200000000  0.2889565000000000   0.0000000000000000  0.3099059800000000  0.7889565000000001   0.0000000000000000  0.3774015100000000  0.4567972200000000   0.0000000000000000  0.6225984900000000  0.9567972200000000   0.0000000000000000  0.0553295300000000  0.6249336599999999   0.0000000000000000  0.9446704700000000  0.1249336600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2     2 0.000 0.000 0.000