# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b8b64ef-80c5-4dbd-931c-10e7e2fd32e9/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 K3NbSe4 / Pnma (62) / materials id 17283](https://mdr.nims.go.jp/datasets/f600847f-fda0-4d25-b895-a8b6a56ed6bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 = 275.021500     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 K Se Nb   1.0     9.6100993300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.0043968200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6948286899999996 K Se Nb  12  16   4Direct   0.3696553600000000  0.7500000000000000  0.5867869500000000   0.1303446400000000  0.2500000000000000  0.0867869500000000   0.6303446400000000  0.2500000000000000  0.4132130500000000   0.8696553600000000  0.7500000000000000  0.9132130500000000   0.9431146000000000  0.4532508500000000  0.7063298099999999   0.4431146000000000  0.0467491500000000  0.7936701900000001   0.5568854000000000  0.5467491500000000  0.2063298100000000   0.0568854000000000  0.9532508500000000  0.2936701900000000   0.0568854000000000  0.5467491500000000  0.2936701900000000   0.5568854000000000  0.9532508500000000  0.2063298100000000   0.4431146000000000  0.4532508500000000  0.7936701900000001   0.9431146000000000  0.0467491500000000  0.7063298099999999   0.3375649700000000  0.4303462600000000  0.4475129100000000   0.6624350299999999  0.9303462600000000  0.5524870900000001   0.8375649700000000  0.0696537400000000  0.0524870900000000   0.1624350300000000  0.5696537400000000  0.9475129100000000   0.0143966900000000  0.7500000000000000  0.5860384000000001   0.5143966900000000  0.7500000000000000  0.9139616000000000   0.4856033100000000  0.2500000000000000  0.0860384000000000   0.9856033100000000  0.2500000000000000  0.4139616000000000   0.8083616499999999  0.7500000000000000  0.2389229200000000   0.3083616500000000  0.7500000000000000  0.2610770800000000   0.6916383500000001  0.2500000000000000  0.7389229200000000   0.1916383500000000  0.2500000000000000  0.7610770800000000   0.6624350299999999  0.5696537400000000  0.5524870900000001   0.1624350300000000  0.9303462600000000  0.9475129100000000   0.8375649700000000  0.4303462600000000  0.0524870900000000   0.3375649700000000  0.0696537400000000  0.4475129100000000   0.2149963600000000  0.2500000000000000  0.5146634299999999   0.7149963600000000  0.2500000000000000  0.9853365700000000   0.2850036400000000  0.7500000000000000  0.0146634300000000   0.7850036400000000  0.7500000000000000  0.4853365700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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