# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b91daa05-66ea-46c1-af2f-59f98c52ec0b/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 Cs2ZrO3 / Cmcm (63) / materials id 8759](https://mdr.nims.go.jp/datasets/8702bae4-bb49-4012-bfab-8dcd692c9911)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Zr Cs   1.0    11.2260530000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6305870899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9139963199999999 O Zr Cs  12   4   8Direct   0.0000000000000000  0.3357570000000000  0.7500000000000000   0.0000000000000000  0.6642429999999999  0.2500000000000000   0.6188212600000000  0.5000000000000000  0.0000000000000000   0.6188212600000000  0.5000000000000000  0.5000000000000000   0.3811787400000000  0.5000000000000000  0.0000000000000000   0.3811787400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8357570000000000  0.7500000000000000   0.5000000000000000  0.1642430000000000  0.2500000000000000   0.1188212600000000  0.0000000000000000  0.0000000000000000   0.1188212600000000  0.0000000000000000  0.5000000000000000   0.8811787400000000  0.0000000000000000  0.0000000000000000   0.8811787400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.9156234599999999  0.2500000000000000   0.0000000000000000  0.0843765400000000  0.7500000000000000   0.5000000000000000  0.4156234600000000  0.2500000000000000   0.5000000000000000  0.5843765400000001  0.7500000000000000   0.1628983600000000  0.3544777000000000  0.2500000000000000   0.8371016400000000  0.6455223000000000  0.7500000000000000   0.1628983600000000  0.6455223000000000  0.7500000000000000   0.8371016400000000  0.3544777000000000  0.2500000000000000   0.6628983600000000  0.8544777000000000  0.2500000000000000   0.3371016400000000  0.1455223000000000  0.7500000000000000   0.6628983600000000  0.1455223000000000  0.7500000000000000   0.3371016400000000  0.8544777000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000