# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7e378ca-4b50-4c14-8c9b-1d74f1e3f8da/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 NaSbS2 / C2/c (15) / materials id 5414](https://mdr.nims.go.jp/datasets/543ef969-3028-4c79-9bb6-b2836328f77d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 Sb   1.0     8.0868021900000002    0.0000000000000000   -0.0062812700000000     0.0000000000000000    8.0974117499999991    0.0000000000000000    -3.7787634699999999    0.0000000000000000    5.6623986600000000 Na S Sb   4   8   4Direct   0.0000000000000000  0.3671984900000000  0.7500000000000000   0.0000000000000000  0.6328015100000000  0.2500000000000000   0.5000000000000000  0.8671984900000000  0.7500000000000000   0.5000000000000000  0.1328015100000000  0.2500000000000000   0.2758942400000000  0.5949451200000000  0.7642146100000000   0.7241057600000000  0.5949451200000000  0.7357853900000000   0.7241057600000000  0.4050548800000000  0.2357853900000000   0.2758942400000000  0.4050548800000000  0.2642146100000000   0.7758942400000000  0.0949451200000000  0.7642146100000000   0.2241057600000000  0.0949451200000000  0.7357853900000000   0.2241057600000000  0.9050548800000000  0.2357853900000000   0.7758942400000000  0.9050548800000000  0.2642146100000000   0.0000000000000000  0.1067223800000000  0.2500000000000000   0.0000000000000000  0.8932776200000000  0.7500000000000000   0.5000000000000000  0.6067223800000000  0.2500000000000000   0.5000000000000000  0.3932776200000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     2     3 0.000 0.000 0.000