# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f0c0019-2e03-4b31-8845-1eab51e623fd/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 SnSe / Pnma (62) / materials id 691](https://mdr.nims.go.jp/datasets/9f0fa246-d949-4bf0-835e-d06df61787fb)

## 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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 313.407900     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 = 313.407900     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 Se Sn   1.0    11.4378866699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1475032699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.3488168700000003 Se Sn   4   4Direct   0.3566621300000000  0.7500000000000000  0.0210452700000000   0.6433378700000000  0.2500000000000000  0.9789547300000000   0.1433378700000000  0.2500000000000000  0.5210452700000000   0.8566621300000000  0.7500000000000000  0.4789547300000000   0.6175194800000000  0.7500000000000000  0.4072883000000000   0.3824805200000000  0.2500000000000000  0.5927117000000000   0.8824805200000000  0.2500000000000000  0.9072883000000000   0.1175194800000000  0.7500000000000000  0.0927117000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     4 0.000 0.000 0.000