# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/51faa047-74d2-4280-bc30-66e640a00e18/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 CsCu2ICl2 / P2_1/m (11) / materials id 579536](https://mdr.nims.go.jp/datasets/f6edc065-6561-438e-8842-543493eae109)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 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>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</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 = 479.242400     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 = 479.242400     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 Cu I Cl   1.0     7.4840040800000001    0.0000000000000000   -0.0228826500000000     0.0000000000000000    5.3942146500000003    0.0000000000000000    -2.9644776500000001    0.0000000000000000    8.0892347200000003 Cs Cu I Cl   2   4   2   4Direct   0.6719069799999999  0.2500000000000000  0.8656673900000000   0.3280930200000000  0.7500000000000000  0.1343326100000000   0.8868765400000000  0.5013695000000000  0.3517462100000000   0.8868765400000000  0.9986305000000000  0.3517462100000000   0.1131234600000000  0.0013695000000000  0.6482537900000001   0.1131234600000000  0.4986305000000000  0.6482537900000001   0.7958592400000000  0.7500000000000000  0.5788937700000000   0.2041407600000000  0.2500000000000000  0.4211062300000000   0.8663021600000000  0.7500000000000000  0.1250831600000000   0.3822840700000000  0.7500000000000000  0.7545952400000000   0.1336978400000000  0.2500000000000000  0.8749168400000000   0.6177159300000000  0.2500000000000000  0.2454047600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     4     2 0.000 0.000 0.000