# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7cba2a1a-1b69-4aff-82dd-1f2a3cfb26c1/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 SnS / Pnma (62) / materials id 2231](https://mdr.nims.go.jp/datasets/87374a06-ee1e-4591-8103-3a2f2d6c8da9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S Sn   1.0    11.0948246000000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9799029699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2181691600000004 S Sn   4   4Direct   0.3529171800000000  0.2500000000000000  0.0224561300000000   0.6470828200000001  0.7500000000000000  0.9775438700000000   0.1470828200000000  0.7500000000000000  0.5224561300000000   0.8529171799999999  0.2500000000000000  0.4775438700000000   0.6183048400000000  0.2500000000000000  0.3932783100000000   0.3816951600000000  0.7500000000000000  0.6067216900000000   0.8816951600000000  0.7500000000000000  0.8932783100000000   0.1183048400000000  0.2500000000000000  0.1067216900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     5     5 0.000 0.000 0.000