# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/76410ec1-00f5-4b00-a696-931d8d7bba37/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 ZrF4 / P4_2/m (84) / materials id 561384](https://mdr.nims.go.jp/datasets/a65b2458-7a6a-4922-8c8d-dcba2bc3e376)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Zr F   1.0     7.9023288000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9023288000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7153735899999996 Zr F   8  32Direct   0.6825731900000001  0.8196503100000000  0.7700314800000000   0.3174268100000000  0.1803496900000000  0.2299685200000000   0.6825731900000001  0.8196503100000000  0.2299685200000000   0.8196503100000000  0.3174268100000000  0.7299685200000000   0.3174268100000000  0.1803496900000000  0.7700314800000000   0.1803496900000000  0.6825731900000001  0.7299685200000000   0.1803496900000000  0.6825731900000001  0.2700314800000000   0.8196503100000000  0.3174268100000000  0.2700314800000000   0.7923777000000000  0.1719437300000000  0.5000000000000000   0.2112992200000000  0.9402311100000000  0.8061661800000000   0.7033298600000000  0.5634443400000000  0.2135702200000000   0.7887007800000000  0.0597688900000000  0.1938338200000000   0.5634443400000000  0.2966701400000000  0.2864297800000000   0.9402311100000000  0.7887007800000000  0.6938338200000000   0.5000000000000000  0.0000000000000000  0.7023874999999999   0.4365556600000000  0.7033298600000000  0.7135702200000000   0.4618367800000000  0.1648362600000000  0.0000000000000000   0.7033298600000000  0.5634443400000000  0.7864297800000000   0.0000000000000000  0.5000000000000000  0.7976125000000001   0.2966701400000000  0.4365556600000000  0.7864297800000000   0.4365556600000000  0.7033298600000000  0.2864297800000000   0.0000000000000000  0.5000000000000000  0.2023875000000000   0.5381632200000002  0.8351637400000000  0.0000000000000000   0.0597688900000000  0.2112992200000000  0.6938338200000000   0.5634443400000000  0.2966701400000000  0.7135702200000000   0.7887007800000000  0.0597688900000000  0.8061661800000000   0.1946435500000000  0.6815354700000000  0.0000000000000000   0.8351637400000000  0.4618367800000000  0.5000000000000000   0.1719437300000000  0.2076223000000000  0.0000000000000000   0.1648362600000000  0.5381632200000002  0.5000000000000000   0.6815354700000000  0.8053564500000000  0.5000000000000000   0.2966701400000000  0.4365556600000000  0.2135702200000000   0.8053564500000000  0.3184645300000000  0.0000000000000000   0.9402311100000000  0.7887007800000000  0.3061661800000000   0.8280562700000000  0.7923777000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2976125000000000   0.0597688900000000  0.2112992200000000  0.3061661800000000   0.3184645300000000  0.1946435500000000  0.5000000000000000   0.2112992200000000  0.9402311100000000  0.1938338200000000   0.2076223000000000  0.8280562700000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000