# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98f2deec-8285-469e-9b9c-fcbe868bee8a/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 Cs3Li2F5 / Fmm2 (42) / materials id 558728](https://mdr.nims.go.jp/datasets/f3dd8ffe-ce37-4843-8627-75397b9ece77)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Cs Li F   1.0     5.7638728199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   22.0383610400000016    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7640083999999998 Cs Li F  12   8  20Direct   0.0000000000000000  0.0000000000000000  0.0374083700000000   0.0000000000000000  0.1368794900000000  0.5372115300000000   0.5000000000000000  0.3631205100000000  0.5372115300000000   0.0000000000000000  0.5000000000000000  0.5374083700000001   0.0000000000000000  0.6368794900000000  0.0372115300000000   0.5000000000000000  0.8631205100000000  0.0372115300000000   0.5000000000000000  0.0000000000000000  0.5374083700000001   0.5000000000000000  0.1368794900000000  0.0372115300000000   0.0000000000000000  0.3631205100000000  0.0372115300000000   0.5000000000000000  0.5000000000000000  0.0374083700000000   0.5000000000000000  0.6368794900000000  0.5372115300000000   0.0000000000000000  0.8631205100000000  0.5372115300000000   0.0000000000000000  0.2766108700000000  0.5373177400000000   0.5000000000000000  0.2233891300000000  0.5373177400000000   0.0000000000000000  0.7766108700000001  0.0373177400000000   0.5000000000000000  0.7233891299999999  0.0373177400000000   0.5000000000000000  0.2766108700000000  0.0373177400000000   0.0000000000000000  0.2233891300000000  0.0373177400000000   0.5000000000000000  0.7766108700000001  0.5373177400000000   0.0000000000000000  0.7233891299999999  0.5373177400000000   0.5000000000000000  0.5000000000000000  0.5374954100000000   0.0000000000000000  0.3616170800000000  0.5372616000000000   0.7500000000000000  0.2500000000000000  0.7874205000000000   0.7500000000000000  0.2500000000000000  0.2874205000000000   0.5000000000000000  0.1383829200000000  0.5372616000000000   0.5000000000000000  0.0000000000000000  0.0374954100000000   0.0000000000000000  0.8616170800000000  0.0372616000000000   0.7500000000000000  0.7500000000000000  0.2874205000000000   0.7500000000000000  0.7500000000000000  0.7874205000000000   0.5000000000000000  0.6383829200000000  0.0372616000000000   0.0000000000000000  0.5000000000000000  0.0374954100000000   0.5000000000000000  0.3616170800000000  0.0372616000000000   0.2500000000000000  0.2500000000000000  0.2874205000000000   0.2500000000000000  0.2500000000000000  0.7874205000000000   0.0000000000000000  0.1383829200000000  0.0372616000000000   0.0000000000000000  0.0000000000000000  0.5374954100000000   0.5000000000000000  0.8616170800000000  0.5372616000000000   0.2500000000000000  0.7500000000000000  0.7874205000000000   0.2500000000000000  0.7500000000000000  0.2874205000000000   0.0000000000000000  0.6383829200000000  0.5372616000000000vasp-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     3     1     3 0.000 0.000 0.000