# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6fbefe07-71b2-4175-80ae-6fc26357c679/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 NaZrCuS3 / Cmcm (63) / materials id 9107](https://mdr.nims.go.jp/datasets/f070a341-7967-49ff-9782-0e5515611efb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <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>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Na S Cu Zr   1.0     3.6631488999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8219329999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6510139699999993 Na S Cu Zr   4  12   4   4Direct   0.0000000000000000  0.7517954900000000  0.7500000000000000   0.5000000000000000  0.7482045100000000  0.2500000000000000   0.5000000000000000  0.2517954900000000  0.7500000000000000   0.0000000000000000  0.2482045100000000  0.2500000000000000   0.0000000000000000  0.9217822800000000  0.2500000000000000   0.5000000000000000  0.8675578600000000  0.9405569900000000   0.5000000000000000  0.5782177200000000  0.7500000000000000   0.5000000000000000  0.8675578600000000  0.5594430100000001   0.0000000000000000  0.6324421400000000  0.0594430100000000   0.0000000000000000  0.6324421400000000  0.4405569900000000   0.5000000000000000  0.4217822800000000  0.2500000000000000   0.0000000000000000  0.3675578600000000  0.9405569900000000   0.0000000000000000  0.0782177200000000  0.7500000000000000   0.0000000000000000  0.3675578600000000  0.5594430100000001   0.5000000000000000  0.1324421400000000  0.0594430100000000   0.5000000000000000  0.1324421400000000  0.4405569900000000   0.5000000000000000  0.9699231400000000  0.7500000000000000   0.0000000000000000  0.5300768600000000  0.2500000000000000   0.0000000000000000  0.4699231400000000  0.7500000000000000   0.5000000000000000  0.0300768600000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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