# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf6feaee-1540-4574-bfb9-ce96fdb2a39b/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 Zn4P6N12O / I-43m (217) / materials id 557537](https://mdr.nims.go.jp/datasets/ddc903b8-f71a-4f91-b8b1-cd8e099c3167)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   2</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 P N O   1.0     8.0234343700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0234343700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0234343700000004 Zn P N O   8  12  24   2Direct   0.1482958900000000  0.1482958900000000  0.1482958900000000   0.3517041100000000  0.3517041100000000  0.6482958900000000   0.1482958900000000  0.8517041100000000  0.8517041100000000   0.3517041100000000  0.6482958900000000  0.3517041100000000   0.6482958900000000  0.6482958900000000  0.6482958900000000   0.8517041100000000  0.8517041100000000  0.1482958900000000   0.6482958900000000  0.3517041100000000  0.3517041100000000   0.8517041100000000  0.1482958900000000  0.8517041100000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.9002697900000000  0.3628425800000000  0.3628425800000000   0.5997302099999999  0.1371574200000000  0.8628425800000000   0.1371574200000000  0.1371574200000000  0.4002697900000000   0.1371574200000000  0.4002697900000000  0.1371574200000000   0.8628425800000000  0.5997302099999999  0.1371574200000000   0.5997302099999999  0.8628425800000000  0.1371574200000000   0.3628425800000000  0.9002697900000000  0.3628425800000000   0.1371574200000000  0.5997302099999999  0.8628425800000000   0.1371574200000000  0.8628425800000000  0.5997302099999999   0.3628425800000000  0.3628425800000000  0.9002697900000000   0.8628425800000000  0.1371574200000000  0.5997302099999999   0.4002697900000000  0.1371574200000000  0.1371574200000000   0.4002697900000000  0.8628425800000000  0.8628425800000000   0.0997302100000000  0.6371574200000000  0.3628425800000000   0.6371574200000000  0.6371574200000000  0.9002697900000000   0.6371574200000000  0.9002697900000000  0.6371574200000000   0.3628425800000000  0.0997302100000000  0.6371574200000000   0.0997302100000000  0.3628425800000000  0.6371574200000000   0.8628425800000000  0.4002697900000000  0.8628425800000000   0.6371574200000000  0.0997302100000000  0.3628425800000000   0.6371574200000000  0.3628425800000000  0.0997302100000000   0.8628425800000000  0.8628425800000000  0.4002697900000000   0.3628425800000000  0.6371574200000000  0.0997302100000000   0.9002697900000000  0.6371574200000000  0.6371574200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  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     2 0.000 0.000 0.000