# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2be61aaf-9ca1-44e1-8a0d-b632c8ba27e7/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 Li7NbO6 / R3 (146) / materials id 37399](https://mdr.nims.go.jp/datasets/6ba1329e-8aa2-4894-8721-8f02816c0c48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   3</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  18</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 = 648.744200     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 Li Nb O   1.0     5.5325718600000000   -0.0000000100000000    0.0000000000000000    -2.7662859200000001    4.7913477899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5919260200000007 Li Nb O  21   3  18Direct   0.0472987200000000  0.7216049500000000  0.4480322500000000   0.6811092200000000  0.6203680800000000  0.5510792900000000   0.3796319200000000  0.0607411400000000  0.5510792900000000   0.0000000000000000  0.0000000000000000  0.6535025700000000   0.6743062300000000  0.9527012800000000  0.4480322500000000   0.2783950500000000  0.3256937700000000  0.4480322500000000   0.9392588600000000  0.3188907800000000  0.5510792900000000   0.7139653900000000  0.0549382800000000  0.7813655900000001   0.3477758800000000  0.9537014100000000  0.8844126300000000   0.0462985900000000  0.3940744700000000  0.8844126300000000   0.6666666700000000  0.3333333300000000  0.9868359100000000   0.3409729000000000  0.2860346100000000  0.7813655900000001   0.9450617200000000  0.6590271000000000  0.7813655900000001   0.6059255299999999  0.6522241200000001  0.8844126300000000   0.3806320500000000  0.3882716200000000  0.1146989200000000   0.0144425500000000  0.2870347500000000  0.2177459600000000   0.7129652500000000  0.7274078100000000  0.2177459600000000   0.3333333300000000  0.6666666700000000  0.3201692400000000   0.0076395700000000  0.6193679500000000  0.1146989200000000   0.6117283800000000  0.9923604300000000  0.1146989200000000   0.2725921900000000  0.9855574499999999  0.2177459600000000   0.6666666700000000  0.3333333300000000  0.3339316100000000   0.3333333300000000  0.6666666700000000  0.6672649399999999   0.0000000000000000  0.0000000000000000  0.0005982700000000   0.0534032900000000  0.7020526899999999  0.5847863799999999   0.6556103600000001  0.6192242700000000  0.4150414800000000   0.3807757300000000  0.0363860900000000  0.4150414800000000   0.6486493900000000  0.9465967100000000  0.5847863799999999   0.2979473100000000  0.3513506100000000  0.5847863799999999   0.9636139100000000  0.3443896400000000  0.4150414800000000   0.7200699600000000  0.0353860200000000  0.9181197100000000   0.3222770200000000  0.9525576000000000  0.7483748100000001   0.0474424000000000  0.3697194200000000  0.7483748100000001   0.3153160600000000  0.2799300400000000  0.9181197100000000   0.9646139800000000  0.6846839400000000  0.9181197100000000   0.6302805800000000  0.6777229800000000  0.7483748100000001   0.3867366300000000  0.3687193500000000  0.2514530400000000   0.9889436900000000  0.2858909400000000  0.0817081400000000   0.7141090600000000  0.7030527600000001  0.0817081400000000   0.9819827300000000  0.6132633700000000  0.2514530400000000   0.6312806500000000  0.0180172700000000  0.2514530400000000   0.2969472400000000  0.0110563100000000  0.0817081400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     4     1 0.000 0.000 0.000