# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/39e290f3-fb2c-426b-8d1c-5adf714ed94a/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 NaBiS2 / Fdd2 (43) / materials id 675531](https://mdr.nims.go.jp/datasets/13daa9cd-998b-4d26-8b40-adcc54d45da5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</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 = 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/POSCAR-unitcell Na Bi S   1.0     8.0371420499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5681337000000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0337974400000007 Na Bi S   8   8  16Direct   0.5000000000000000  0.0000000000000000  0.5011332300000000   0.2500000000000000  0.7500000000000000  0.7511332300000000   0.5000000000000000  0.5000000000000000  0.0011332300000000   0.2500000000000000  0.2500000000000000  0.2511332300000000   0.0000000000000000  0.0000000000000000  0.0011332300000000   0.7500000000000000  0.7500000000000000  0.2511332300000000   0.0000000000000000  0.5000000000000000  0.5011332300000000   0.7500000000000000  0.2500000000000000  0.7511332300000000   0.7500000000000000  0.7500000000000000  0.7623644500000000   0.5000000000000000  0.0000000000000000  0.0123644500000000   0.7500000000000000  0.2500000000000000  0.2623644500000000   0.5000000000000000  0.5000000000000000  0.5123644500000000   0.2500000000000000  0.7500000000000000  0.2623644500000000   0.0000000000000000  0.0000000000000000  0.5123644500000000   0.2500000000000000  0.2500000000000000  0.7623644500000000   0.0000000000000000  0.5000000000000000  0.0123644500000000   0.7585244100000000  0.9909137800000000  0.7420315300000000   0.7414755900000001  0.5090862199999999  0.7420315300000000   0.4914755900000000  0.7409137800000001  0.4920315300000000   0.5085244099999999  0.7590862200000000  0.9920315300000000   0.7585244100000000  0.4909137800000000  0.2420315300000000   0.7414755900000001  0.0090862200000000  0.2420315300000000   0.4914755900000000  0.2409137800000000  0.9920315300000000   0.5085244099999999  0.2590862200000000  0.4920315300000000   0.2585244100000000  0.9909137800000000  0.2420315300000000   0.2414755900000000  0.5090862199999999  0.2420315300000000   0.9914755900000000  0.7409137800000001  0.9920315300000000   0.0085244100000000  0.7590862200000000  0.4920315300000000   0.2585244100000000  0.4909137800000000  0.7420315300000000   0.2414755900000000  0.0090862200000000  0.7420315300000000   0.9914755900000000  0.2409137800000000  0.4920315300000000   0.0085244100000000  0.2590862200000000  0.9920315300000000vasp-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     2     2     2 0.000 0.000 0.000