# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/615472dd-4493-464b-be97-f0c77fc74209/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 Cs2Zn3S4 / Ibam (72) / materials id 505633](https://mdr.nims.go.jp/datasets/7123e7d8-7538-4913-9fc4-d0d4c92fc283)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 S   1.0     5.7674119199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2391010900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7236003499999999 Cs Zn S   8  12  16Direct   0.2339614200000000  0.1206545500000000  0.0000000000000000   0.7339614200000000  0.3793454500000000  0.0000000000000000   0.2660385800000000  0.6206545500000000  0.0000000000000000   0.7660385800000000  0.8793454500000000  0.0000000000000000   0.7339614200000000  0.6206545500000000  0.5000000000000000   0.2339614200000000  0.8793454500000000  0.5000000000000000   0.7660385800000000  0.1206545500000000  0.5000000000000000   0.2660385800000000  0.3793454500000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7262253300000000  0.7500000000000000   0.5000000000000000  0.2737746700000000  0.7500000000000000   0.5000000000000000  0.2737746700000000  0.2500000000000000   0.5000000000000000  0.7262253300000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2262253300000000  0.2500000000000000   0.0000000000000000  0.7737746700000000  0.2500000000000000   0.0000000000000000  0.7737746700000000  0.7500000000000000   0.0000000000000000  0.2262253300000000  0.7500000000000000   0.2207400300000000  0.3669224800000000  0.1552142700000000   0.2207400300000000  0.6330775200000001  0.3447857300000000   0.7792599700000000  0.3669224800000000  0.3447857300000000   0.7792599700000000  0.6330775200000001  0.1552142700000000   0.7792599700000000  0.6330775200000001  0.8447857300000000   0.7792599700000000  0.3669224800000000  0.6552142700000000   0.2207400300000000  0.6330775200000001  0.6552142700000000   0.2207400300000000  0.3669224800000000  0.8447857300000000   0.7207400300000000  0.8669224799999999  0.6552142700000000   0.7207400300000000  0.1330775200000000  0.8447857300000000   0.2792599700000000  0.8669224799999999  0.8447857300000000   0.2792599700000000  0.1330775200000000  0.6552142700000000   0.2792599700000000  0.1330775200000000  0.3447857300000000   0.2792599700000000  0.8669224799999999  0.1552142700000000   0.7207400300000000  0.1330775200000000  0.1552142700000000   0.7207400300000000  0.8669224799999999  0.3447857300000000vasp-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     3     2     1 0.000 0.000 0.000