# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e45699a3-58cb-4720-ad5e-03526a7c1d8e/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 CsPb2Cl5 / I4/mcm (140) / materials id 984872](https://mdr.nims.go.jp/datasets/a5e6c3b7-fb41-463b-b92a-642d55f1f4d8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  80</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 = 341.213600     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 Pb Cl   1.0     8.0041714600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0041714600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7548773900000008 Cs Pb Cl   4   8  20Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3363380900000000  0.8363380900000000  0.0000000000000000   0.8363380900000000  0.6636619100000001  0.0000000000000000   0.1636619100000000  0.3363380900000000  0.0000000000000000   0.6636619100000001  0.1636619100000000  0.0000000000000000   0.8363380900000000  0.3363380900000000  0.5000000000000000   0.3363380900000000  0.1636619100000000  0.5000000000000000   0.6636619100000001  0.8363380900000000  0.5000000000000000   0.1636619100000000  0.6636619100000001  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6527906900000000  0.8472093100000000  0.1244459900000000   0.1527906900000000  0.6527906900000000  0.1244459900000000   0.8472093100000000  0.3472093100000000  0.1244459900000000   0.3472093100000000  0.1527906900000000  0.1244459900000000   0.1527906900000000  0.3472093100000000  0.3755540100000000   0.6527906900000000  0.1527906900000000  0.3755540100000000   0.3472093100000000  0.8472093100000000  0.3755540100000000   0.8472093100000000  0.6527906900000000  0.3755540100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1527906900000000  0.3472093100000000  0.6244459900000000   0.6527906900000000  0.1527906900000000  0.6244459900000000   0.3472093100000000  0.8472093100000000  0.6244459900000000   0.8472093100000000  0.6527906900000000  0.6244459900000000   0.6527906900000000  0.8472093100000000  0.8755540100000000   0.1527906900000000  0.6527906900000000  0.8755540100000000   0.8472093100000000  0.3472093100000000  0.8755540100000000   0.3472093100000000  0.1527906900000000  0.8755540100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1 0.000 0.000 0.000