# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4695b8b2-3bb8-440e-9a98-a75ae66a06d8/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 CsCu2I3 / Cmcm (63) / materials id 23431](https://mdr.nims.go.jp/datasets/c07114fd-6811-4550-9a51-3ff0f52c5436)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cu I Cs   1.0    10.0428240500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9654173299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0643444799999999 Cu I Cs   8  12   4Direct   0.1299622500000000  0.0000000000000000  0.0000000000000000   0.8700377500000001  0.0000000000000000  0.5000000000000000   0.8700377500000001  0.0000000000000000  0.0000000000000000   0.1299622500000000  0.0000000000000000  0.5000000000000000   0.6299622499999999  0.5000000000000000  0.0000000000000000   0.3700377500000000  0.5000000000000000  0.5000000000000000   0.3700377500000000  0.5000000000000000  0.0000000000000000   0.6299622499999999  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3697055600000000  0.7500000000000000   0.5000000000000000  0.6302944400000000  0.2500000000000000   0.7222726100000000  0.8832469900000000  0.2500000000000000   0.2777273900000000  0.1167530100000000  0.7500000000000000   0.7222726100000000  0.1167530100000000  0.7500000000000000   0.2777273900000000  0.8832469900000000  0.2500000000000000   0.0000000000000000  0.8697055600000000  0.7500000000000000   0.0000000000000000  0.1302944400000000  0.2500000000000000   0.2222726100000000  0.3832469900000000  0.2500000000000000   0.7777273900000000  0.6167530100000000  0.7500000000000000   0.2222726100000000  0.6167530100000000  0.7500000000000000   0.7777273900000000  0.3832469900000000  0.2500000000000000   0.5000000000000000  0.8384296400000000  0.7500000000000000   0.5000000000000000  0.1615703600000000  0.2500000000000000   0.0000000000000000  0.3384296400000000  0.7500000000000000   0.0000000000000000  0.6615703600000000  0.2500000000000000vasp-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     2     1     3 0.000 0.000 0.000