# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d1c1bdd-fba8-455a-a05a-7c83671d4a5a/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 K3NbS4 / Pnma (62) / materials id 18383](https://mdr.nims.go.jp/datasets/f1a5b58c-0e6a-4967-b16b-163649dfc065)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S K Nb   1.0     9.2561560699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6458832799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4231157700000008 S K Nb  16  12   4Direct   0.6631507900000000  0.4269438400000000  0.5522031100000000   0.1631507900000000  0.0730561600000000  0.9477968900000000   0.8368492100000000  0.5730561599999999  0.0522031100000000   0.3368492100000000  0.9269438400000000  0.4477968900000000   0.3368492100000000  0.5730561599999999  0.4477968900000000   0.8368492100000000  0.9269438400000000  0.0522031100000000   0.1631507900000000  0.4269438400000000  0.9477968900000000   0.6631507900000000  0.0730561600000000  0.5522031100000000   0.1914556500000000  0.7500000000000000  0.7531433300000000   0.6914556500000000  0.7500000000000000  0.7468566700000000   0.3085443500000000  0.2500000000000000  0.2531433300000000   0.8085443500000000  0.2500000000000000  0.2468566700000000   0.9908684900000000  0.7500000000000000  0.4123077700000000   0.0091315100000000  0.2500000000000000  0.5876922300000000   0.5091315100000000  0.2500000000000000  0.9123077700000000   0.4908684900000000  0.7500000000000000  0.0876922300000000   0.0582063800000000  0.4548257400000000  0.2896914200000000   0.6343910600000000  0.7500000000000000  0.4213688100000000   0.3656089400000000  0.2500000000000000  0.5786311900000001   0.8656089400000000  0.2500000000000000  0.9213688100000000   0.9417936200000000  0.5451742600000000  0.7103085800000000   0.4417936200000000  0.9548257400000000  0.7896914200000000   0.5582063800000000  0.4548257400000000  0.2103085800000000   0.0582063800000000  0.0451742600000000  0.2896914200000000   0.9417936200000000  0.9548257400000000  0.7103085800000000   0.5582063800000000  0.0451742600000000  0.2103085800000000   0.4417936200000000  0.5451742600000000  0.7896914200000000   0.1343910600000000  0.7500000000000000  0.0786311900000000   0.2157352800000000  0.7500000000000000  0.5123695800000000   0.7157352800000000  0.7500000000000000  0.9876304200000000   0.2842647200000000  0.2500000000000000  0.0123695800000000   0.7842647200000000  0.2500000000000000  0.4876304200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000