# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f15ef73c-9408-429b-bdba-bf0d9a196196/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 K2Zr2O5 / Pnna (52) / materials id 27522](https://mdr.nims.go.jp/datasets/411133bc-d240-4b2b-84cb-1d1362bab622)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 K Zr   1.0     5.8480633900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7914114500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7348526599999996 O K Zr  20   8   8Direct   0.4929628400000000  0.2500000000000000  0.2500000000000000   0.0070371600000000  0.7500000000000000  0.2500000000000000   0.5070371600000000  0.7500000000000000  0.7500000000000000   0.9929628400000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.8238362700000000   0.2500000000000000  0.0000000000000000  0.6761637300000001   0.7500000000000000  0.5000000000000000  0.1761637300000000   0.7500000000000000  0.0000000000000000  0.3238362700000000   0.2500000000000000  0.5000000000000000  0.2458020200000000   0.2500000000000000  0.0000000000000000  0.2541979800000000   0.7500000000000000  0.5000000000000000  0.7541979800000000   0.7500000000000000  0.0000000000000000  0.7458020200000000   0.3725982600000000  0.1059137700000000  0.9493283800000000   0.3725982600000000  0.3940862300000000  0.5506716199999999   0.1274017400000000  0.8940862300000000  0.9493283800000000   0.1274017400000000  0.6059137700000000  0.5506716199999999   0.8725982600000000  0.3940862300000000  0.4493283800000000   0.8725982600000000  0.1059137700000000  0.0506716200000000   0.6274017400000000  0.6059137700000000  0.4493283800000000   0.6274017400000000  0.8940862300000000  0.0506716200000000   0.0659323100000000  0.1671113100000000  0.4236286900000000   0.0659323100000000  0.3328886900000000  0.0763713100000000   0.4340676900000000  0.8328886900000000  0.4236286900000000   0.4340676900000000  0.6671113100000000  0.0763713100000000   0.9340676900000000  0.8328886900000000  0.5763713100000001   0.9340676900000000  0.6671113100000000  0.9236286900000000   0.5659323100000000  0.1671113100000000  0.5763713100000001   0.5659323100000000  0.3328886900000000  0.9236286900000000   0.5324279400000000  0.4235488300000000  0.3404851600000000   0.5324279400000000  0.0764511700000000  0.1595148400000000   0.9675720600000000  0.5764511700000000  0.3404851600000000   0.9675720600000000  0.9235488300000000  0.1595148400000000   0.4675720600000000  0.5764511700000000  0.6595148399999999   0.4675720600000000  0.9235488300000000  0.8404851600000001   0.0324279400000000  0.4235488300000000  0.6595148399999999   0.0324279400000000  0.0764511700000000  0.8404851600000001vasp-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     3     2     2 0.000 0.000 0.000