# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af853666-eb70-4c91-b1b2-6a37b93b6245/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 Yb2LiCl5 / C2/c (15) / materials id 23421](https://mdr.nims.go.jp/datasets/7190c847-e2cf-45e7-aded-764cae28d01d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </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 Li Cl Yb   1.0    14.7129788599999998    0.0000000000000000   -0.0533752200000000     0.0000000000000000    6.3074585799999996    0.0000000000000000    -0.6762184999999999    0.0000000000000000    6.9237646000000002 Li Cl Yb   4  20   8Direct   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0893083100000000  0.3799485100000000  0.4254494100000000   0.0000000000000000  0.9310499100000000  0.2500000000000000   0.5000000000000000  0.5689500900000000  0.7500000000000000   0.2197341400000000  0.9239446600000000  0.3163926700000000   0.2802658600000000  0.5760553400000000  0.6836073300000001   0.2197341400000000  0.0760553400000000  0.8163926699999999   0.2802658600000000  0.4239446600000000  0.1836073300000000   0.4106916900000000  0.1200514900000000  0.5745505900000001   0.0893083100000000  0.6200514900000000  0.9254494100000000   0.4106916900000000  0.8799485100000000  0.0745505900000000   0.5893083100000001  0.8799485100000000  0.4254494100000000   0.5000000000000000  0.4310499100000000  0.2500000000000000   0.0000000000000000  0.0689500900000000  0.7500000000000000   0.7197341400000000  0.4239446600000000  0.3163926700000000   0.7802658600000000  0.0760553400000000  0.6836073300000001   0.7197341400000000  0.5760553400000000  0.8163926699999999   0.7802658600000000  0.9239446600000000  0.1836073300000000   0.9106916899999999  0.6200514900000000  0.5745505900000001   0.5893083100000001  0.1200514900000000  0.9254494100000000   0.9106916899999999  0.3799485100000000  0.0745505900000000   0.1032136500000000  0.7744136900000000  0.5719215600000001   0.1032136500000000  0.2255863100000000  0.0719215600000000   0.3967863500000000  0.7255863100000000  0.4280784400000000   0.3967863500000000  0.2744136900000000  0.9280784399999999   0.6032136500000000  0.2744136900000000  0.5719215600000001   0.6032136500000000  0.7255863100000000  0.0719215600000000   0.8967863500000000  0.2255863100000000  0.4280784400000000   0.8967863500000000  0.7744136900000000  0.9280784399999999vasp-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     1     3     3 0.000 0.000 0.000