# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c450e0b6-6a07-4b76-865b-138b14989cc6/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 CsNdZnTe3 / Cmcm (63) / materials id 12342](https://mdr.nims.go.jp/datasets/9ef045e9-5f9d-4fd6-8513-05425eadade6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 = 359.739900     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 Zn Te Cs Nd   1.0     4.4477685400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7169361899999984    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7831649499999997 Zn Te Cs Nd   4  12   4   4Direct   0.5000000000000000  0.9638704299999999  0.7500000000000000   0.0000000000000000  0.5361295700000002  0.2500000000000000   0.0000000000000000  0.4638704300000000  0.7500000000000000   0.5000000000000000  0.0361295700000000  0.2500000000000000   0.5000000000000000  0.8754494200000000  0.5645616400000000   0.0000000000000000  0.6245505800000000  0.4354383600000000   0.0000000000000000  0.9380878000000000  0.2500000000000000   0.5000000000000000  0.5619122000000000  0.7500000000000000   0.5000000000000000  0.8754494200000000  0.9354383600000000   0.0000000000000000  0.6245505800000000  0.0645616400000000   0.0000000000000000  0.3754494200000000  0.5645616400000000   0.5000000000000000  0.1245505800000000  0.4354383600000000   0.5000000000000000  0.4380878000000000  0.2500000000000000   0.0000000000000000  0.0619122000000000  0.7500000000000000   0.0000000000000000  0.3754494200000000  0.9354383600000000   0.5000000000000000  0.1245505800000000  0.0645616400000000   0.0000000000000000  0.7456204100000000  0.7500000000000000   0.5000000000000000  0.7543795900000000  0.2500000000000000   0.5000000000000000  0.2456204100000000  0.7500000000000000   0.0000000000000000  0.2543795900000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1     2 0.000 0.000 0.000