# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa392201-3701-4d1e-b1b6-305887644704/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 NbO2 / I4_1/a (88) / materials id 821](https://mdr.nims.go.jp/datasets/13d5e91d-53a6-4f8b-9e6b-ef980e69e833)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Nb   1.0    13.7568947200000000   -0.0000000100000000   -0.0000000000000000     0.0000000100000000   13.7568947200000000    0.0000000000000000    -0.0000000000000000   -0.0000000000000000    6.0283779700000002 O Nb  64  32Direct   0.1257619500000000  0.7374728800000000  0.3794959200000000   0.2374728800000000  0.8742380500000000  0.1294959200000000   0.2625271200000000  0.6257619500000000  0.6294959200000000   0.3742380500000000  0.7625271200000000  0.8794959200000000   0.3742380500000000  0.2625271200000000  0.3705040800000000   0.2625271200000000  0.1257619500000000  0.6205040800000000   0.2374728800000000  0.3742380500000000  0.1205040800000000   0.1257619500000000  0.2374728800000000  0.8705040800000000   0.1244345300000000  0.7258228300000000  0.8749400400000000   0.2258228300000000  0.8755654700000000  0.6249400400000000   0.2741771700000000  0.6244345300000000  0.1249400400000000   0.3755654700000000  0.7741771700000000  0.3749400400000000 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0.1273161000000000  0.6503474300000001   0.8873103900000000  0.8726839000000000  0.6503474300000001   0.6273161000000000  0.8873103900000000  0.4003474300000000   0.6249787600000001  0.3670465700000000  0.4030749400000000   0.8670465700000000  0.3750212400000000  0.1530749400000000   0.6329534299999999  0.1249787600000000  0.6530749400000000   0.8750212400000000  0.1329534300000000  0.9030749400000000   0.8750212400000000  0.6329534299999999  0.3469250600000000   0.6329534299999999  0.6249787600000001  0.5969250600000000   0.8670465700000000  0.8750212400000000  0.0969250600000000   0.6249787600000001  0.8670465700000000  0.8469250600000000   0.6273161000000000  0.3873103900000000  0.8496525699999999   0.8873103900000000  0.3726839000000000  0.5996525699999999   0.1126896100000000  0.6273161000000000  0.5996525699999999   0.3726839000000000  0.6126896100000000  0.8496525699999999   0.8726839000000000  0.6126896100000000  0.9003474300000001   0.6126896100000000  0.6273161000000000  0.1503474300000000   0.3873103900000000  0.3726839000000000  0.1503474300000000   0.1273161000000000  0.3873103900000000  0.9003474300000001vasp-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     1     1     3 0.000 0.000 0.000