# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93fb4a32-a768-48fd-a1d0-63aac04c12ef/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 Zr3N2O3 / Cm (8) / materials id 755132](https://mdr.nims.go.jp/datasets/8f76d65c-9ea7-426e-acd1-340fe94b49cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</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 Zr N O   1.0    10.6499635999999995    0.0000000000000000   -0.0086393700000000     0.0000000000000000    3.9963183999999998    0.0000000000000000    -0.1004122500000000    0.0000000000000000   10.6470167000000000 Zr N O  12   8  12Direct   0.1845048600000000  0.0000000000000000  0.2479798900000000   0.1447298900000000  0.0000000000000000  0.9398430600000000   0.1385864300000000  0.0000000000000000  0.5553763600000000   0.3092874800000000  0.5000000000000000  0.7488327699999999   0.3575194000000000  0.5000000000000000  0.0557410000000000   0.3647680200000000  0.5000000000000000  0.4398412300000000   0.6845048600000000  0.5000000000000000  0.2479798900000000   0.6447298900000000  0.5000000000000000  0.9398430600000000   0.6385864299999999  0.5000000000000000  0.5553763600000000   0.8092874800000001  0.0000000000000000  0.7488327699999999   0.8575193999999999  0.0000000000000000  0.0557410000000000   0.8647680200000000  0.0000000000000000  0.4398412300000000   0.2983134400000000  0.0000000000000000  0.0779246000000000   0.0477050200000000  0.0000000000000000  0.3844856900000000   0.2068587800000000  0.5000000000000000  0.5739599500000000   0.2033155400000000  0.5000000000000000  0.9193095800000000   0.7983134400000000  0.5000000000000000  0.0779246000000000   0.5477050200000000  0.5000000000000000  0.3844856900000000   0.7068587800000000  0.0000000000000000  0.5739599500000000   0.7033155400000000  0.0000000000000000  0.9193095800000000   0.3097305100000000  0.0000000000000000  0.4191437900000000   0.2472026000000000  0.0000000000000000  0.7508144800000001   0.0457487800000000  0.0000000000000000  0.1120647200000000   0.2558425900000000  0.5000000000000000  0.2559098500000000   0.4565007300000000  0.5000000000000000  0.8842588000000000   0.4589551300000000  0.5000000000000000  0.6193192400000000   0.8097305100000000  0.5000000000000000  0.4191437900000000   0.7472026000000001  0.5000000000000000  0.7508144800000001   0.5457487800000000  0.5000000000000000  0.1120647200000000   0.7558425900000000  0.0000000000000000  0.2559098500000000   0.9565007300000000  0.0000000000000000  0.8842588000000000   0.9589551300000000  0.0000000000000000  0.6193192400000000vasp-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     5     2 0.000 0.000 0.000