# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21aad81a-3f77-4024-9b43-6c8c70951eee/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 NbNO / C2/m (12) / materials id 754752](https://mdr.nims.go.jp/datasets/5bd2a12a-739c-4121-9a13-5989da7a2f80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</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/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 Nb N O   1.0    13.1389379599999998    0.0000000000000000   -0.0391438300000000     0.0000000000000000    3.8818021300000001    0.0000000000000000    -2.0650908499999998    0.0000000000000000    6.4680043800000000 Nb N O   8   8   8Direct   0.3953215000000000  0.5000000000000000  0.7865859500000000   0.3129997600000000  0.5000000000000000  0.1891366200000000   0.1870002400000000  0.0000000000000000  0.8108633800000000   0.1046785000000000  0.0000000000000000  0.2134140500000000   0.8953215000000000  0.0000000000000000  0.7865859500000000   0.8129997600000000  0.0000000000000000  0.1891366200000000   0.6870002399999999  0.5000000000000000  0.8108633800000000   0.6046785000000000  0.5000000000000000  0.2134140500000000   0.4473322900000000  0.5000000000000000  0.1391921400000000   0.2412951300000000  0.5000000000000000  0.8536009200000000   0.2587048700000000  0.0000000000000000  0.1463990800000000   0.0526677100000000  0.0000000000000000  0.8608078600000000   0.9473322900000000  0.0000000000000000  0.1391921400000000   0.7412951300000000  0.0000000000000000  0.8536009200000000   0.7587048700000000  0.5000000000000000  0.1463990800000000   0.5526677099999999  0.5000000000000000  0.8608078600000000   0.3659595600000000  0.0000000000000000  0.7929341800000000   0.3577683400000000  0.5000000000000000  0.4917878700000000   0.1422316600000000  0.0000000000000000  0.5082121300000000   0.1340404400000000  0.5000000000000000  0.2070658200000000   0.8659595600000000  0.5000000000000000  0.7929341800000000   0.8577683400000000  0.0000000000000000  0.4917878700000000   0.6422316600000000  0.5000000000000000  0.5082121300000000   0.6340404399999999  0.0000000000000000  0.2070658200000000vasp-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     3 0.000 0.000 0.000