# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9c08e10-10b3-4ce5-bb06-6f25b97ef0a4/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 NaSc(GeO3)2 / C2/c (15) / materials id 8054](https://mdr.nims.go.jp/datasets/71797587-015d-4446-b11c-436693142b32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 O Na Sc Ge   1.0    10.2403045699999993    0.0000000000000000    0.0319960100000000     0.0000000000000000    9.1253619799999992    0.0000000000000000    -1.6809664200000001    0.0000000000000000    5.3267632200000001 O Na Sc Ge  24   4   4   8Direct   0.1393153600000000  0.5078978900000000  0.9791308900000000   0.8606846400000000  0.5078978900000000  0.5208691100000000   0.8606846400000000  0.4921021100000000  0.0208691100000000   0.1393153600000000  0.4921021100000000  0.4791308900000000   0.1421359800000000  0.7647180700000000  0.6928892600000001   0.8578640200000001  0.7647180700000000  0.8071107399999999   0.8578640200000001  0.2352819300000000  0.3071107400000000   0.1421359800000000  0.2352819300000000  0.1928892600000000   0.3911567200000000  0.4185346700000000  0.3629711200000000   0.6088432800000000  0.4185346700000000  0.1370288800000000   0.6088432800000000  0.5814653300000000  0.6370288800000000   0.3911567200000000  0.5814653300000000  0.8629711200000000   0.6393153600000000  0.0078978900000000  0.9791308900000000   0.3606846400000000  0.0078978900000000  0.5208691100000000   0.3606846400000000  0.9921021100000000  0.0208691100000000   0.6393153600000000  0.9921021100000000  0.4791308900000000   0.6421359799999999  0.2647180700000000  0.6928892600000001   0.3578640200000000  0.2647180700000000  0.8071107399999999   0.3578640200000000  0.7352819300000000  0.3071107400000000   0.6421359799999999  0.7352819300000000  0.1928892600000000   0.8911567200000000  0.9185346700000000  0.3629711200000000   0.1088432800000000  0.9185346700000000  0.1370288800000000   0.1088432800000000  0.0814653300000000  0.6370288800000000   0.8911567200000000  0.0814653300000000  0.8629711200000000   0.0000000000000000  0.6967097500000000  0.2500000000000000   0.0000000000000000  0.3032902500000000  0.7500000000000000   0.5000000000000000  0.1967097500000000  0.2500000000000000   0.5000000000000000  0.8032902500000000  0.7500000000000000   0.0000000000000000  0.0990764200000000  0.2500000000000000   0.0000000000000000  0.9009235799999999  0.7500000000000000   0.5000000000000000  0.5990764200000001  0.2500000000000000   0.5000000000000000  0.4009235800000000  0.7500000000000000   0.2120546800000000  0.4080480100000000  0.2622758700000000   0.7879453199999999  0.4080480100000000  0.2377241300000000   0.7879453199999999  0.5919519900000000  0.7377241299999999   0.2120546800000000  0.5919519900000000  0.7622758700000000   0.7120546800000001  0.9080480100000000  0.2622758700000000   0.2879453200000000  0.9080480100000000  0.2377241300000000   0.2879453200000000  0.0919519900000000  0.7377241299999999   0.7120546800000001  0.0919519900000000  0.7622758700000000vasp-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     2     4 0.000 0.000 0.000