# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6ff93c6-2acc-43a0-b2b7-19eca88f88d8/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 CsCu2Cl3 / Cmcm (63) / materials id 23065](https://mdr.nims.go.jp/datasets/308df2bc-b64d-461d-b38e-067278819594)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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>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 Cl Cu Cs   1.0     9.6590419399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9479992700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1604450999999996 Cl Cu Cs  12   8   4Direct   0.5000000000000000  0.3962619300000000  0.2500000000000000   0.5000000000000000  0.6037380700000000  0.7500000000000000   0.2824927400000000  0.1249927600000000  0.2500000000000000   0.7175072600000000  0.8750072400000000  0.7500000000000000   0.7175072600000000  0.1249927600000000  0.2500000000000000   0.2824927400000000  0.8750072400000000  0.7500000000000000   0.0000000000000000  0.8962619300000000  0.2500000000000000   0.0000000000000000  0.1037380700000000  0.7500000000000000   0.7824927400000000  0.6249927600000000  0.2500000000000000   0.2175072600000000  0.3750072400000000  0.7500000000000000   0.2175072600000000  0.6249927600000000  0.2500000000000000   0.7824927400000000  0.3750072400000000  0.7500000000000000   0.1712533700000000  0.0000000000000000  0.0000000000000000   0.8287466300000000  0.0000000000000000  0.0000000000000000   0.8287466300000000  0.0000000000000000  0.5000000000000000   0.1712533700000000  0.0000000000000000  0.5000000000000000   0.6712533700000001  0.5000000000000000  0.0000000000000000   0.3287466300000000  0.5000000000000000  0.0000000000000000   0.3287466300000000  0.5000000000000000  0.5000000000000000   0.6712533700000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8069339500000000  0.2500000000000000   0.5000000000000000  0.1930660500000000  0.7500000000000000   0.0000000000000000  0.3069339500000000  0.2500000000000000   0.0000000000000000  0.6930660500000000  0.7500000000000000vasp-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     2     4 0.000 0.000 0.000