# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c0714d3-997d-4ed2-93f8-b148169402a3/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 Zn(NO3)2 / Pa-3 (205) / materials id 772617](https://mdr.nims.go.jp/datasets/967f1ffe-3700-4922-ac65-38b19ff0df93)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Zn N O   1.0     7.4917574199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4917574199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4917574199999999 Zn N O   4   8  24Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8233570299999999  0.1766429700000000  0.6766429700000001   0.8233570299999999  0.3233570300000000  0.1766429700000000   0.6766429700000001  0.8233570299999999  0.1766429700000000   0.6766429700000001  0.6766429700000001  0.6766429700000001   0.3233570300000000  0.1766429700000000  0.8233570299999999   0.3233570300000000  0.3233570300000000  0.3233570300000000   0.1766429700000000  0.6766429700000001  0.8233570299999999   0.1766429700000000  0.8233570299999999  0.3233570300000000   0.9447910500000000  0.2075006500000000  0.1829217700000000   0.9447910500000000  0.2924993500000000  0.6829217700000000   0.8170782300000000  0.4447910500000000  0.2924993500000000   0.8170782300000000  0.0552089500000000  0.7924993499999999   0.7924993499999999  0.6829217700000000  0.5552089499999999   0.7924993499999999  0.8170782300000000  0.0552089500000000   0.7075006500000001  0.3170782300000000  0.0552089500000000   0.7075006500000001  0.1829217700000000  0.5552089499999999   0.6829217700000000  0.9447910500000000  0.2924993500000000   0.6829217700000000  0.5552089499999999  0.7924993499999999   0.5552089499999999  0.7075006500000001  0.1829217700000000   0.5552089499999999  0.7924993499999999  0.6829217700000000   0.4447910500000000  0.2075006500000000  0.3170782300000000   0.4447910500000000  0.2924993500000000  0.8170782300000000   0.3170782300000000  0.4447910500000000  0.2075006500000000   0.3170782300000000  0.0552089500000000  0.7075006500000001   0.2924993500000000  0.6829217700000000  0.9447910500000000   0.2924993500000000  0.8170782300000000  0.4447910500000000   0.2075006500000000  0.1829217700000000  0.9447910500000000   0.2075006500000000  0.3170782300000000  0.4447910500000000   0.1829217700000000  0.5552089499999999  0.7075006500000001   0.1829217700000000  0.9447910500000000  0.2075006500000000   0.0552089500000000  0.7075006500000001  0.3170782300000000   0.0552089500000000  0.7924993499999999  0.8170782300000000vasp-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     3     3 0.000 0.000 0.000