# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2eeb7cbb-10ab-4f72-9d47-43423140a3ce/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 ZrIN / R-3m (166) / materials id 580886](https://mdr.nims.go.jp/datasets/822c4dad-803b-48a4-a695-112adb08bb5c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 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>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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/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 Zr I N   1.0     3.6967055100000001    0.0000000000000000    0.0000000000000000    -1.8483527500000001    3.2014408799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   31.7860904300000016 Zr I N   6   6   6Direct   0.0000000000000000  0.0000000000000000  0.7934230700000000   0.3333333300000000  0.6666666700000000  0.8732436000000000   0.6666666700000000  0.3333333300000000  0.1267564000000000   0.0000000000000000  0.0000000000000000  0.2065769300000000   0.3333333300000000  0.6666666700000000  0.4600897400000000   0.6666666700000000  0.3333333300000000  0.5399102600000000   0.6666666700000000  0.3333333300000000  0.7246120100000000   0.6666666700000000  0.3333333300000000  0.9420546600000000   0.3333333300000000  0.6666666700000000  0.0579453400000000   0.3333333300000000  0.6666666700000000  0.2753879900000000   0.0000000000000000  0.0000000000000000  0.3912786800000000   0.0000000000000000  0.0000000000000000  0.6087213200000000   0.3333333300000000  0.6666666700000000  0.8058769800000000   0.0000000000000000  0.0000000000000000  0.8607896800000000   0.0000000000000000  0.0000000000000000  0.1392103200000000   0.6666666700000000  0.3333333300000000  0.1941230200000000   0.6666666700000000  0.3333333300000000  0.4725436500000000   0.3333333300000000  0.6666666700000000  0.5274563500000000vasp-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     6     6     1 0.000 0.000 0.000