# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e4e50a6-2ec1-4cf7-8654-9b0ca8c7b653/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 CdSi(CuS2)2 / Pmn2_1 (31) / materials id 6449](https://mdr.nims.go.jp/datasets/1a875599-fbba-49d6-bffd-bc8dc17d17de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Si S Cu Cd   1.0     7.5440776100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3827748000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1895468700000000 Si S Cu Cd   2   8   4   2Direct   0.5000000000000000  0.6804556900000001  0.1228498800000000   0.0000000000000000  0.3195443100000000  0.6228498800000000   0.5000000000000000  0.3550194200000000  0.0340314600000000   0.5000000000000000  0.7108200200000000  0.4685992400000000   0.0000000000000000  0.2891799800000000  0.9685992400000000   0.2256506200000000  0.1573757800000000  0.4937789500000000   0.7743493800000000  0.1573757800000000  0.4937789500000000   0.7256506200000000  0.8426242200000000  0.9937789500000000   0.0000000000000000  0.6449805800000000  0.5340314600000000   0.2743493800000000  0.8426242200000000  0.9937789500000000   0.7482018500000001  0.1751601800000000  0.1299146800000000   0.7517981499999999  0.8248398200000000  0.6299146799999999   0.2517981500000000  0.1751601800000000  0.1299146800000000   0.2482018500000000  0.8248398200000000  0.6299146799999999   0.0000000000000000  0.6516529900000000  0.1271321300000000   0.5000000000000000  0.3483470100000000  0.6271321300000000vasp-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     3     3     3 0.000 0.000 0.000