# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7890d69b-ab2c-4193-a9d8-3f48fdd2508d/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 CsLi3Cl4 / Cmcm (63) / materials id 571666](https://mdr.nims.go.jp/datasets/6a44ce8b-f993-4721-bc42-a0da93c9b926)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Cs Li Cl   1.0     4.4473098000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   31.3247744700000013    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1490635800000000 Cs Li Cl   4  12  16Direct   0.0000000000000000  0.8462252299999999  0.2500000000000000   0.5000000000000000  0.6537747700000001  0.7500000000000000   0.5000000000000000  0.3462252300000000  0.2500000000000000   0.0000000000000000  0.1537747700000000  0.7500000000000000   0.0000000000000000  0.7264544900000001  0.2500000000000000   0.5000000000000000  0.9261762200000000  0.7500000000000000   0.0000000000000000  0.9665115300000000  0.2500000000000000   0.5000000000000000  0.7735455099999999  0.7500000000000000   0.5000000000000000  0.5334884700000000  0.7500000000000000   0.0000000000000000  0.5738237800000000  0.2500000000000000   0.5000000000000000  0.2264544900000000  0.2500000000000000   0.0000000000000000  0.4261762200000000  0.7500000000000000   0.5000000000000000  0.4665115300000000  0.2500000000000000   0.0000000000000000  0.2735455100000000  0.7500000000000000   0.0000000000000000  0.0334884700000000  0.7500000000000000   0.5000000000000000  0.0738237800000000  0.2500000000000000   0.0000000000000000  0.6509992800000000  0.2500000000000000   0.0000000000000000  0.7417948599999999  0.7500000000000000   0.0000000000000000  0.9577765700000000  0.7500000000000000   0.5000000000000000  0.5422234300000000  0.2500000000000000   0.5000000000000000  0.9341049800000000  0.2500000000000000   0.5000000000000000  0.8490007200000000  0.7500000000000000   0.5000000000000000  0.7582051400000001  0.2500000000000000   0.0000000000000000  0.5658950200000000  0.7500000000000000   0.5000000000000000  0.1509992800000000  0.2500000000000000   0.5000000000000000  0.2417948600000000  0.7500000000000000   0.5000000000000000  0.4577765700000000  0.7500000000000000   0.0000000000000000  0.0422234300000000  0.2500000000000000   0.0000000000000000  0.4341049800000000  0.2500000000000000   0.0000000000000000  0.3490007200000000  0.7500000000000000   0.0000000000000000  0.2582051400000000  0.2500000000000000   0.5000000000000000  0.0658950200000000  0.7500000000000000vasp-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     4     1     4 0.000 0.000 0.000