# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8adf1fc-d351-41e6-8fd9-730e987076b7/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 SiCu2PbS4 / P3_221 (154) / materials id 555818](https://mdr.nims.go.jp/datasets/f90f1940-e5f6-4e09-b6dd-149ea3c3e354)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 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 Cu Si Pb S   1.0     5.9768148900000000    0.0000000000000000    0.0000000000000000    -2.9884074599999999    5.1760735400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9989394699999998 Cu Si Pb S   6   3   3  12Direct   0.4299185200000000  0.3453158400000000  0.2450562900000000   0.3453158400000000  0.4299185200000000  0.7549437100000000   0.5700814800000000  0.9153973200000000  0.4216103800000000   0.9153973200000000  0.5700814800000000  0.5783896200000000   0.6546841600000000  0.0846026800000000  0.9117229600000000   0.0846026800000000  0.6546841600000000  0.0882770400000000   0.7169663800000000  0.0000000000000000  0.1666666700000000   0.0000000000000000  0.7169663800000000  0.8333333300000000   0.2830336200000000  0.2830336200000000  0.5000000000000000   0.5341014700000000  0.0000000000000000  0.6666666700000000   0.0000000000000000  0.5341014700000000  0.3333333300000000   0.4658985300000000  0.4658985300000000  0.0000000000000000   0.4857330300000000  0.9772158500000000  0.0547272100000000   0.3292331600000000  0.0981853600000000  0.8349808100000000   0.0227841500000000  0.5085171900000001  0.7213938799999999   0.5085171900000001  0.0227841500000000  0.2786061200000000   0.0981853600000000  0.3292331600000000  0.1650191900000000   0.7689521900000000  0.6707668400000000  0.1683141500000000   0.6707668400000000  0.7689521900000000  0.8316858499999999   0.9018146400000000  0.2310478100000000  0.5016474799999999   0.4914828100000000  0.5142669700000000  0.3880605500000000   0.2310478100000000  0.9018146400000000  0.4983525200000000   0.9772158500000000  0.4857330300000000  0.9452727900000000   0.5142669700000000  0.4914828100000000  0.6119394499999999vasp-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     4     4     1 0.000 0.000 0.000