# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a008ac01-40f8-4552-884a-ac7ca5f5c226/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 SnGeO3 / P2/c (13) / materials id 769144](https://mdr.nims.go.jp/datasets/e3def36e-2ff2-44fd-9680-6ca7d6919341)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      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 = 4vasp-settings/POSCAR-unitcell Sn Ge O   1.0    11.6296840499999998    0.0000000000000000   -0.0568475700000000     0.0000000000000000    7.1439968000000000    0.0000000000000000    -6.4809187799999997    0.0000000000000000   11.5319964000000006 Sn Ge O  12  12  36Direct   0.7153398000000000  0.3189225700000000  0.4023787800000000   0.6234821200000000  0.9703911600000000  0.1776104700000000   0.7153398000000000  0.6810774300000000  0.9023787800000000   0.6234821200000000  0.0296088400000000  0.6776104700000001   0.9200698899999999  0.6273525700000000  0.3334342900000000   0.9200698899999999  0.3726474300000000  0.8334342900000000   0.0799301100000000  0.6273525700000000  0.1665657100000000   0.0799301100000000  0.3726474300000000  0.6665657100000000   0.3765178800000000  0.9703911600000000  0.3223895300000000   0.2846602000000000  0.3189225700000000  0.0976212200000000   0.3765178800000000  0.0296088400000000  0.8223895300000000   0.2846602000000000  0.6810774300000000  0.5976212200000000   0.7511419699999999  0.8319556100000001  0.4561008000000000   0.6470635600000000  0.4089749800000000  0.1111252700000000   0.7511419699999999  0.1680443900000000  0.9561008000000000   0.9537820299999999  0.1246869100000000  0.3452087300000000   0.6470635600000000  0.5910250200000000  0.6111252700000001   0.0462179700000000  0.1246869100000000  0.1547912700000000   0.9537820299999999  0.8753130900000000  0.8452087300000000   0.3529364400000000  0.4089749800000000  0.3888747300000000   0.0462179700000000  0.8753130900000000  0.6547912700000000   0.2488580300000000  0.8319556100000001  0.0438992000000000   0.3529364400000000  0.5910250200000000  0.8888747299999999   0.2488580300000000  0.1680443900000000  0.5438992000000000   0.6406814900000000  0.9861126500000000  0.3492056000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6168362400000000  0.2786049700000000  0.2099541100000000   0.7762119700000000  0.6284811000000000  0.3955004300000000   0.6898474800000001  0.2135626700000000  0.0522826500000000   0.7600964700000000  0.5875620699999999  0.1670365600000000   0.6406814900000000  0.0138873500000000  0.8492056000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8903167300000000  0.3147691400000000  0.3860547500000000   0.8418929600000000  0.9400468900000000  0.2822613000000000   0.6168362400000000  0.7213950300000000  0.7099541100000000   0.7762119700000000  0.3715189000000000  0.8955004300000000   0.8983816600000000  0.0353322000000000  0.0357625000000000   0.6898474800000001  0.7864373300000000  0.5522826500000000   0.0000000000000000  0.2338089300000000  0.2500000000000000   0.7600964700000000  0.4124379300000000  0.6670365600000000   0.1016183400000000  0.0353322000000000  0.4642375000000000   0.8903167300000000  0.6852308600000000  0.8860547500000000   0.8418929600000000  0.0599531100000000  0.7822613000000000   0.1581070400000000  0.9400468900000000  0.2177387000000000   0.1096832700000000  0.3147691400000000  0.1139452500000000   0.8983816600000000  0.9646678000000000  0.5357624999999999   0.2399035300000000  0.5875620699999999  0.3329634400000000   0.0000000000000000  0.7661910700000000  0.7500000000000000   0.3101525200000000  0.2135626700000000  0.4477173500000000   0.1016183400000000  0.9646678000000000  0.9642375000000000   0.2237880300000000  0.6284811000000000  0.1044995700000000   0.3831637600000000  0.2786049700000000  0.2900458900000000   0.1581070400000000  0.0599531100000000  0.7177387000000000   0.1096832700000000  0.6852308600000000  0.6139452500000000   0.3593185100000000  0.9861126500000000  0.1507944000000000   0.2399035300000000  0.4124379300000000  0.8329634400000000   0.3101525200000000  0.7864373300000000  0.9477173500000000   0.2237880300000000  0.3715189000000000  0.6044995700000000   0.3831637600000000  0.7213950300000000  0.7900458900000000   0.3593185100000000  0.0138873500000000  0.6507944000000000vasp-settings/INCAR-force      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 = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000