# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05ab0ddc-879b-4710-b35f-df57c5d5a016/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 Cs3ZnCl5 / I4/mcm (140) / materials id 570262](https://mdr.nims.go.jp/datasets/abc96e86-0ca4-49c0-acdf-0932733af5aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 = 359.739900     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 Zn Cl   1.0     9.1274137500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1274137500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3826684399999998 Cs Zn Cl  12   4  20Direct   0.8362868600000000  0.3362868600000000  0.5000000000000000   0.6637131400000000  0.8362868600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.1637131400000000  0.6637131400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.3362868600000000  0.1637131400000000  0.5000000000000000   0.3362868600000000  0.8362868600000000  0.0000000000000000   0.1637131400000000  0.3362868600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.6637131400000000  0.1637131400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.8362868600000000  0.6637131400000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3594349100000000  0.1405650900000000  0.1568826000000000   0.6405650899999999  0.8594349100000001  0.1568826000000000   0.1405650900000000  0.3594349100000000  0.3431174000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1405650900000000  0.6405650899999999  0.1568826000000000   0.3594349100000000  0.8594349100000001  0.3431174000000000   0.8594349100000001  0.3594349100000000  0.1568826000000000   0.8594349100000001  0.6405650899999999  0.3431174000000000   0.6405650899999999  0.1405650900000000  0.3431174000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8594349100000001  0.6405650899999999  0.6568826000000000   0.1405650900000000  0.3594349100000000  0.6568826000000000   0.6405650899999999  0.8594349100000001  0.8431174000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6405650899999999  0.1405650900000000  0.6568826000000000   0.8594349100000001  0.3594349100000000  0.8431174000000000   0.3594349100000000  0.8594349100000001  0.6568826000000000   0.3594349100000000  0.1405650900000000  0.8431174000000000   0.1405650900000000  0.6405650899999999  0.8431174000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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