# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/192f4e70-68bb-452c-8d48-762ee52fcf14/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 Zr3N4 / Fd-3m (227) / materials id 754381](https://mdr.nims.go.jp/datasets/73d65d62-95c1-483e-8e48-bf89d02938c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 N   1.0     9.0880928500000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0880928500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0880928500000007 Zr N  24  32Direct   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.1329618400000000  0.6329618400000000  0.3670381600000000   0.3670381600000000  0.8670381600000000  0.3670381600000000   0.3670381600000000  0.6329618400000000  0.1329618400000000   0.1329618400000000  0.8670381600000000  0.1329618400000000   0.3829618400000000  0.6170381600000000  0.6170381600000000   0.6170381600000000  0.3829618400000000  0.6170381600000000   0.6170381600000000  0.6170381600000000  0.3829618400000000   0.3829618400000000  0.3829618400000000  0.3829618400000000   0.1329618400000000  0.1329618400000000  0.8670381600000000   0.3670381600000000  0.3670381600000000  0.8670381600000000   0.3670381600000000  0.1329618400000000  0.6329618400000000   0.1329618400000000  0.3670381600000000  0.6329618400000000   0.3829618400000000  0.1170381600000000  0.1170381600000000   0.6170381600000000  0.8829618400000000  0.1170381600000000   0.6170381600000000  0.1170381600000000  0.8829618400000000   0.3829618400000000  0.8829618400000000  0.8829618400000000   0.6329618400000000  0.6329618400000000  0.8670381600000000   0.8670381600000000  0.8670381600000000  0.8670381600000000   0.8670381600000000  0.6329618400000000  0.6329618400000000   0.6329618400000000  0.8670381600000000  0.6329618400000000   0.8829618400000000  0.6170381600000000  0.1170381600000000   0.1170381600000000  0.3829618400000000  0.1170381600000000   0.1170381600000000  0.6170381600000000  0.8829618400000000   0.8829618400000000  0.3829618400000000  0.8829618400000000   0.6329618400000000  0.1329618400000000  0.3670381600000000   0.8670381600000000  0.3670381600000000  0.3670381600000000   0.8670381600000000  0.1329618400000000  0.1329618400000000   0.6329618400000000  0.3670381600000000  0.1329618400000000   0.8829618400000000  0.1170381600000000  0.6170381600000000   0.1170381600000000  0.8829618400000000  0.6170381600000000   0.1170381600000000  0.1170381600000000  0.3829618400000000   0.8829618400000000  0.8829618400000000  0.3829618400000000vasp-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