# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c22f5e77-3e8b-49fe-b9fd-38448fcf533f/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 Cs3GeAsSe5 / P2_1/c (14) / materials id 582708](https://mdr.nims.go.jp/datasets/c64544a0-d2f9-4184-b1f6-77fff4c74b5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  40</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Cs Ge As Se   1.0     7.5458488099999999    0.0000000000000000    0.0175349600000000     0.0000000000000000    9.5928083900000001    0.0000000000000000    -4.2621465499999998    0.0000000000000000   19.2273148499999991 Cs Ge As Se  12   4   4  20Direct   0.8401324999999999  0.5619180300000000  0.7617091000000000   0.0865360300000000  0.3020594900000000  0.4562660100000000   0.1598675000000000  0.0619180300000000  0.7382909000000000   0.6190018700000000  0.2113065000000000  0.5838444899999999   0.8401324999999999  0.9380819700000000  0.2617091000000000   0.3809981300000000  0.7886934999999999  0.4161555100000000   0.0865360300000000  0.1979405100000000  0.9562660100000000   0.3809981300000000  0.7113065000000001  0.9161555100000001   0.6190018700000000  0.2886935000000000  0.0838444900000000   0.1598675000000000  0.4380819700000000  0.2382909000000000   0.9134639700000000  0.6979405100000000  0.5437339900000000   0.9134639700000000  0.8020594900000000  0.0437339900000000   0.5732361800000000  0.2060234300000000  0.3703005100000000   0.4267638200000000  0.7939765700000000  0.6296994899999999   0.4267638200000000  0.7060234300000000  0.1296994900000000   0.5732361800000000  0.2939765700000000  0.8703005100000000   0.6643113000000000  0.9588680700000000  0.8011142900000000   0.3356887000000000  0.0411319300000000  0.1988857100000000   0.3356887000000000  0.4588680700000000  0.6988857100000000   0.6643113000000000  0.5411319299999999  0.3011142900000000   0.4717909100000000  0.9120871100000000  0.0733241100000000   0.6994139100000001  0.2922384400000000  0.2735946300000000   0.4717909100000000  0.5879128900000000  0.5733241099999999   0.2454855200000000  0.5362830200000002  0.0668672900000000   0.2789945800000000  0.1106205700000000  0.3168715700000000   0.2454855200000000  0.9637169799999999  0.5668672900000000   0.3005860900000000  0.7922384400000000  0.2264053700000000   0.0585624700000000  0.1184152100000000  0.1345502100000000   0.2789945800000000  0.3893794300000000  0.8168715700000000   0.9414375300000000  0.8815847900000000  0.8654497900000000   0.7545144800000000  0.0362830200000000  0.4331327100000000   0.7545144800000000  0.4637169800000000  0.9331327100000000   0.6994139100000001  0.2077615600000000  0.7735946300000001   0.9414375300000000  0.6184152100000000  0.3654497900000000   0.5282090900000000  0.4120871100000000  0.4266758900000000   0.5282090900000000  0.0879128900000000  0.9266758900000001   0.0585624700000000  0.3815847900000000  0.6345502100000000   0.7210054200000000  0.6106205700000000  0.1831284300000000   0.7210054200000000  0.8893794300000000  0.6831284300000000   0.3005860900000000  0.7077615600000000  0.7264053699999999vasp-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     3     2     1 0.000 0.000 0.000