# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4b45306-9b4f-43ff-a28c-cc241fb56daf/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 / Pnma (62) / materials id 277](https://mdr.nims.go.jp/datasets/67fcb9ae-d96e-443c-9efb-77a8a226204b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell N Zr   1.0     9.6633996399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.2674474999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7756857000000004 N Zr  16  12Direct   0.3974528100000000  0.7500000000000000  0.5282888100000001   0.6025471900000000  0.2500000000000000  0.4717111900000000   0.8974528100000000  0.7500000000000000  0.9717111899999999   0.1025471900000000  0.2500000000000000  0.0282888100000000   0.0036077800000000  0.7500000000000000  0.7264398300000000   0.9963922200000001  0.2500000000000000  0.2735601700000000   0.5036077799999998  0.7500000000000000  0.7735601700000000   0.4963922200000000  0.2500000000000000  0.2264398300000000   0.8556730800000000  0.7500000000000000  0.4813769700000000   0.1443269200000000  0.2500000000000000  0.5186230300000000   0.3556730800000000  0.7500000000000000  0.0186230300000000   0.6443269200000000  0.2500000000000000  0.9813769700000000   0.7351915500000000  0.2500000000000000  0.7134239099999999   0.2648084500000000  0.7500000000000000  0.2865760900000000   0.2351915500000000  0.2500000000000000  0.7865760900000001   0.7648084500000000  0.7500000000000000  0.2134239100000000   0.7324792800000000  0.7500000000000000  0.8508905500000000   0.2675207200000000  0.2500000000000000  0.1491094500000000   0.2324792800000000  0.7500000000000000  0.6491094500000000   0.7675207200000000  0.2500000000000000  0.3508905500000000   0.6083284700000000  0.7500000000000000  0.5930673399999999   0.3916715300000000  0.2500000000000000  0.4069326600000000   0.1083284700000000  0.7500000000000000  0.9069326600000001   0.8916715300000000  0.2500000000000000  0.0930673400000000   0.5688399399999999  0.7500000000000000  0.1234751400000000   0.4311600600000000  0.2500000000000000  0.8765248600000000   0.0688399400000000  0.7500000000000000  0.3765248600000000   0.9311600600000000  0.2500000000000000  0.6234751400000000vasp-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     6     2 0.000 0.000 0.000