# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c5e4406-3416-47a7-aff4-4fe40a8eace6/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 Cs2ZnCl4 / Pnma (62) / materials id 540578](https://mdr.nims.go.jp/datasets/c99ffe8f-1015-4a5f-91b1-af1abfc78ba5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Zn Cs Cl   1.0     9.6893099899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2783066200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8698432399999998 Zn Cs Cl   4   8  16Direct   0.7360156099999999  0.7500000000000000  0.4221158800000000   0.2639843900000000  0.2500000000000000  0.5778841200000000   0.2360156100000000  0.7500000000000000  0.0778841200000000   0.7639843900000001  0.2500000000000000  0.9221158800000000   0.1367715900000000  0.7500000000000000  0.4068810300000000   0.8632284100000001  0.2500000000000000  0.5931189700000000   0.6367715899999999  0.7500000000000000  0.0931189700000000   0.3632284100000000  0.2500000000000000  0.9068810300000000   0.4773936100000000  0.7500000000000000  0.6725579600000000   0.5226063900000000  0.2500000000000000  0.3274420400000000   0.9773936100000000  0.7500000000000000  0.8274420400000000   0.0226063900000000  0.2500000000000000  0.1725579600000000   0.5053714700000000  0.7500000000000000  0.4014575400000000   0.4946285300000000  0.2500000000000000  0.5985424600000000   0.0053714700000000  0.7500000000000000  0.0985424600000000   0.9946285300000000  0.2500000000000000  0.9014575400000000   0.8109671400000000  0.7500000000000000  0.5888118800000000   0.1890328600000000  0.2500000000000000  0.4111881200000000   0.3109671400000000  0.7500000000000000  0.9111881200000000   0.6890328600000000  0.2500000000000000  0.0888118800000000   0.8280554500000000  0.0028723100000000  0.3486978300000000   0.1719445500000000  0.5028723100000000  0.6513021700000000   0.3280554500000000  0.4971276900000000  0.1513021700000000   0.6719445500000000  0.9971276900000000  0.8486978300000000   0.1719445500000000  0.9971276900000000  0.6513021700000000   0.8280554500000000  0.4971276900000000  0.3486978300000000   0.6719445500000000  0.5028723100000000  0.8486978300000000   0.3280554500000000  0.0028723100000000  0.1513021700000000vasp-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     3     1 0.000 0.000 0.000