# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/667cd98d-60af-4000-9ab8-a6dd5c5342ec/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 Sr2IN / R-3m (166) / materials id 569677](https://mdr.nims.go.jp/datasets/b303d240-09af-4677-b217-1eb8bb1ce8ae)

## Fulltext

# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma      2     2     1  0.000 0.000 0.000 # vasp-settings/KPOINTS-nacAutomatic mesh 0 Gamma      6     6     1  0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt&#32;   \<rc\>\<c\>  54\</c\>\<c\>Sr\</c\>\<c\>     87.62000000\</c\>\<c\>     10.00000000\</c\>\<c\>  PAW\_PBE Sr\_sv 07Sep2000               \</c\>\</rc\>     \<rc\>\<c\>  27\</c\>\<c\>I \</c\>\<c\>    126.90400000\</c\>\<c\>      7.00000000\</c\>\<c\>  PAW\_PBE I 08Apr2002                   \</c\>\</rc\>     \<rc\>\<c\>  27\</c\>\<c\>N \</c\>\<c\>     14.00100000\</c\>\<c\>      5.00000000\</c\>\<c\>  PAW\_PBE N 08Apr2002                   \</c\>\</rc\> # vasp-settings/INCAR-relax&#32;     PREC = Accurate        GGA = PS     IBRION = 2        NSW = 20     NELMIN = 5       ISIF = 3      ENCUT = 520.000000      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 = 4 # vasp-settings/INCAR-nac&#32;     PREC = Accurate        GGA = PS     IBRION = -1     NELMIN = 5      ENCUT = 520.000000      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&#32;Sr I N    1.0      3.9649698299999998    0.0000000000000000    0.0000000000000000     -1.9824849200000001    3.4337645999999999    0.0000000000000000      0.0000000000000000    0.0000000000000000   23.0695404699999997  Sr I N    6   3   3 Direct    0.6666666700000000  0.3333333300000000  0.1097268300000000    0.0000000000000000  0.0000000000000000  0.2236065100000000    0.3333333300000000  0.6666666700000000  0.4430601600000000    0.6666666700000000  0.3333333300000000  0.5569398400000001    0.0000000000000000  0.0000000000000000  0.7763934900000000    0.3333333300000000  0.6666666700000000  0.8902731699999999    0.0000000000000000  0.0000000000000000  0.0000000000000000    0.6666666700000000  0.3333333300000000  0.3333333300000000    0.3333333300000000  0.6666666700000000  0.6666666700000000    0.3333333300000000  0.6666666700000000  0.1666666700000000    0.0000000000000000  0.0000000000000000  0.5000000000000000    0.6666666700000000  0.3333333300000000  0.8333333300000000# vasp-settings/INCAR-force&#32;     PREC = Accurate        GGA = PS     IBRION = -1     NELMIN = 5      ENCUT = 520.000000      EDIFF = 1.000000e-08     ISMEAR = 0      SIGMA = 1.000000e-02      IALGO = 38      LREAL = .FALSE.    ADDGRID = .TRUE.      LWAVE = .FALSE.     LCHARG = .FALSE.       NPAR = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma      6     6     1  0.000 0.000 0.000