# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c547317a-26ca-483b-acc5-82dbc8b9bcf3/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 CsNaGe2 / P2_1/c (14) / materials id 29566](https://mdr.nims.go.jp/datasets/30344247-c396-4fe2-9851-02d3bf74a68e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 Na Ge Cs   1.0     8.3929462200000007    0.0000000000000000   -0.0240098800000000     0.0000000000000000    9.6030772100000004    0.0000000000000000    -4.7878375899999996    0.0000000000000000   12.3242223000000006 Na Ge Cs   8  16   8Direct   0.9490523100000000  0.8969548200000000  0.3977366300000000   0.0518649300000000  0.4640093000000000  0.6866567000000000   0.9481350700000000  0.9640093000000000  0.8133433000000000   0.9490523100000000  0.6030451800000001  0.8977366300000000   0.0509476900000000  0.1030451800000000  0.6022633700000000   0.0509476900000000  0.3969548200000000  0.1022633700000000   0.9481350700000000  0.5359906999999999  0.3133433000000000   0.0518649300000000  0.0359907000000000  0.1866567000000000   0.2419070700000000  0.4024776700000000  0.9439074500000000   0.8105062300000000  0.8390783600000000  0.9880040200000000   0.8105062300000000  0.6609216400000000  0.4880040200000000   0.1894937700000000  0.3390783600000000  0.5119959800000000   0.2199882000000000  0.3113503400000000  0.3286331200000000   0.7800118000000000  0.8113503399999999  0.1713668800000000   0.7800118000000000  0.6886496600000001  0.6713668800000000   0.2199882000000000  0.1886496600000000  0.8286331200000000   0.9436456200000000  0.2214789900000000  0.3542601900000000   0.7580929300000000  0.5975223300000000  0.0560925500000000   0.2419070700000000  0.0975223300000000  0.4439074500000000   0.9436456200000000  0.2785210100000000  0.8542601900000000   0.0563543800000000  0.7785210100000000  0.6457398100000000   0.0563543800000000  0.7214789900000000  0.1457398100000000   0.1894937700000000  0.1609216400000000  0.0119959800000000   0.7580929300000000  0.9024776700000000  0.5560925500000000   0.5125196700000000  0.0251936100000000  0.2783243800000000   0.4874803300000000  0.5251936100000000  0.2216756200000000   0.4874803300000000  0.9748063900000000  0.7216756200000001   0.5125196700000000  0.4748063900000000  0.7783243800000000   0.3474640800000000  0.7966513900000000  0.9651373500000000   0.6525359200000000  0.2966513900000000  0.5348626500000000   0.6525359200000000  0.2033486100000000  0.0348626500000000   0.3474640800000000  0.7033486099999999  0.4651373500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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