# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c95414ee-07b3-40fa-8980-c94dba784d4a/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 Cs2LiCl3 / Cmcm (63) / materials id 571390](https://mdr.nims.go.jp/datasets/fa1b3c68-8cc6-4abe-8fd6-ccc295cbb884)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Li Cl   1.0     4.1770947300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   22.8882756500000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6454525699999998 Cs Li Cl   8   4  12Direct   0.0000000000000000  0.0042971400000000  0.7500000000000000   0.0000000000000000  0.1773117900000000  0.2500000000000000   0.5000000000000000  0.3226882100000000  0.7500000000000000   0.5000000000000000  0.4957028600000000  0.2500000000000000   0.5000000000000000  0.5042971400000000  0.7500000000000000   0.5000000000000000  0.6773117900000001  0.2500000000000000   0.0000000000000000  0.8226882100000000  0.7500000000000000   0.0000000000000000  0.9957028600000000  0.2500000000000000   0.5000000000000000  0.1485652400000000  0.7500000000000000   0.0000000000000000  0.3514347600000000  0.2500000000000000   0.0000000000000000  0.6485652399999999  0.7500000000000000   0.5000000000000000  0.8514347600000001  0.2500000000000000   0.5000000000000000  0.2974173400000000  0.2500000000000000   0.0000000000000000  0.2025826600000000  0.7500000000000000   0.5000000000000000  0.0882452600000000  0.4987442500000000   0.0000000000000000  0.4117547400000000  0.5012557500000000   0.5000000000000000  0.0882452600000000  0.0012557500000000   0.0000000000000000  0.4117547400000000  0.9987442500000000   0.0000000000000000  0.7974173400000000  0.2500000000000000   0.5000000000000000  0.7025826600000000  0.7500000000000000   0.0000000000000000  0.5882452600000000  0.4987442500000000   0.5000000000000000  0.9117547400000000  0.5012557500000000   0.0000000000000000  0.5882452600000000  0.0012557500000000   0.5000000000000000  0.9117547400000000  0.9987442500000000vasp-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     5     1     3 0.000 0.000 0.000