# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b07e5fa-3209-401e-b83a-78045c0e8618/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 Na2PtS2 / Cmc2_1 (36) / materials id 10246](https://mdr.nims.go.jp/datasets/c5bb5e2f-e6c5-4307-8d55-4c3d4c5795c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Pt   1.0     3.5491722900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3392290199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7776780599999995 Na S Pt   8   8   4Direct   0.0000000000000000  0.1684935300000000  0.0937017600000000   0.5000000000000000  0.3315064700000000  0.5937017600000001   0.0000000000000000  0.4308683000000000  0.8762534300000000   0.5000000000000000  0.0691317000000000  0.3762534300000000   0.5000000000000000  0.6684935300000000  0.0937017600000000   0.0000000000000000  0.8315064700000000  0.5937017600000001   0.5000000000000000  0.9308683000000000  0.8762534300000000   0.0000000000000000  0.5691317000000000  0.3762534300000000   0.5000000000000000  0.0547604600000000  0.6360782300000001   0.0000000000000000  0.4452395400000000  0.1360782300000000   0.5000000000000000  0.2173842000000000  0.8734565800000000   0.0000000000000000  0.2826158000000000  0.3734565800000000   0.0000000000000000  0.5547604600000000  0.6360782300000001   0.5000000000000000  0.9452395400000000  0.1360782300000000   0.0000000000000000  0.7173842000000000  0.8734565800000000   0.5000000000000000  0.7826158000000000  0.3734565800000000   0.5000000000000000  0.3638329500000000  0.2545099900000000   0.0000000000000000  0.1361670500000000  0.7545099900000000   0.0000000000000000  0.8638329499999999  0.2545099900000000   0.5000000000000000  0.6361670500000001  0.7545099900000000vasp-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     6     2     2 0.000 0.000 0.000