# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e19de6f0-42d0-4122-a5b3-cc783e8362b9/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 K2SnO3 / Pnma (62) / materials id 17730](https://mdr.nims.go.jp/datasets/7f32f527-2611-43ad-9872-6f1820adc6cc)

## Fulltext

# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma      2     2     1  0.000 0.000 0.000 # vasp-settings/KPOINTS-nacAutomatic mesh 0 Gamma      3     2     3  0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt&#32;   \<rc\>\<c\>  48\</c\>\<c\>O \</c\>\<c\>     16.00000000\</c\>\<c\>      6.00000000\</c\>\<c\>  PAW\_PBE O 08Apr2002                   \</c\>\</rc\>     \<rc\>\<c\>  32\</c\>\<c\>K \</c\>\<c\>     39.09800000\</c\>\<c\>      7.00000000\</c\>\<c\>  PAW\_PBE K\_pv 17Jan2003                \</c\>\</rc\>     \<rc\>\<c\>  16\</c\>\<c\>Sn\</c\>\<c\>    118.71000000\</c\>\<c\>     14.00000000\</c\>\<c\>  PAW\_PBE Sn\_d 06Sep2000                \</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;O K Sn    1.0      5.7752213899999996    0.0000000000000000    0.0000000000000000      0.0000000000000000   10.4275734300000007    0.0000000000000000      0.0000000000000000    0.0000000000000000    7.0574794000000001  O K Sn   12   8   4 Direct    0.9921021600000000  0.6207729300000000  0.7248357300000000    0.4921021600000000  0.8792270700000000  0.7751642700000000    0.5078978400000000  0.3792270700000000  0.2248357300000000    0.0078978400000000  0.1207729300000000  0.2751642700000000    0.0078978400000000  0.3792270700000000  0.2751642700000000    0.5078978400000000  0.1207729300000000  0.2248357300000000    0.4921021600000000  0.6207729300000000  0.7751642700000000    0.9921021600000000  0.8792270700000000  0.7248357300000000    0.3442723500000000  0.2500000000000000  0.6083060900000000    0.6557276500000000  0.7500000000000000  0.3916939100000000    0.1557276500000000  0.7500000000000000  0.1083060900000000    0.8442723500000000  0.2500000000000000  0.8916939100000000    0.2336495300000000  0.4121691700000000  0.8871486000000000    0.7663504700000000  0.5878308300000000  0.1128514000000000    0.2336495300000000  0.0878308300000000  0.8871486000000000    0.7336495300000000  0.4121691700000000  0.6128514000000000    0.2663504700000000  0.5878308300000000  0.3871486000000000    0.7663504700000000  0.9121691700000000  0.1128514000000000    0.7336495300000000  0.0878308300000000  0.6128514000000000    0.2663504700000000  0.9121691700000000  0.3871486000000000    0.7305788300000000  0.7500000000000000  0.6597615000000000    0.2305788300000000  0.7500000000000000  0.8402385000000000    0.7694211700000000  0.2500000000000000  0.1597615000000000    0.2694211700000000  0.2500000000000000  0.3402385000000000# 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      3     2     3  0.000 0.000 0.000