# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6134db3a-a1ef-4b41-b8e8-e98204f94a77/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 Na2Ti6O13 / C2/m (12) / materials id 5449](https://mdr.nims.go.jp/datasets/26fdcfc2-3805-4a09-8b72-473777137f85)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  78</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Na Ti   1.0    15.0867680300000000    0.0000000000000000    0.0210791400000000     0.0000000000000000    3.7333676599999999    0.0000000000000000    -1.4318653900000000    0.0000000000000000    9.0692866300000006 O Na Ti  26   4  12Direct   0.3364658900000000  0.5000000000000000  0.0856893500000000   0.1635341100000000  0.0000000000000000  0.9143106500000000   0.1437995700000000  0.5000000000000000  0.1189652000000000   0.3562004300000000  0.0000000000000000  0.8810348000000000   0.3737572600000000  0.5000000000000000  0.3849232700000000   0.1262427400000000  0.0000000000000000  0.6150767300000000   0.2024664800000000  0.5000000000000000  0.4293797800000000   0.2975335200000000  0.0000000000000000  0.5706202200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2404613400000000  0.0000000000000000  0.2474536600000000   0.2595386600000000  0.5000000000000000  0.7525463400000000   0.0694271000000000  0.0000000000000000  0.2923084600000000   0.4305729000000000  0.5000000000000000  0.7076915400000000   0.8364658899999999  0.0000000000000000  0.0856893500000000   0.6635341100000001  0.5000000000000000  0.9143106500000000   0.6437995700000000  0.0000000000000000  0.1189652000000000   0.8562004300000000  0.5000000000000000  0.8810348000000000   0.8737572600000000  0.0000000000000000  0.3849232700000000   0.6262427400000000  0.5000000000000000  0.6150767300000000   0.7024664800000000  0.0000000000000000  0.4293797800000000   0.7975335200000000  0.5000000000000000  0.5706202200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7404613400000000  0.5000000000000000  0.2474536600000000   0.7595386600000000  0.0000000000000000  0.7525463400000000   0.5694271000000000  0.5000000000000000  0.2923084600000000   0.9305729000000000  0.0000000000000000  0.7076915400000000   0.4616836500000000  0.0000000000000000  0.2659684100000000   0.0383163500000000  0.5000000000000000  0.7340315900000001   0.9616836500000000  0.5000000000000000  0.2659684100000000   0.5383163500000000  0.0000000000000000  0.7340315900000001   0.3341157500000000  0.5000000000000000  0.5642489200000000   0.1658842500000000  0.0000000000000000  0.4357510800000000   0.3850473500000000  0.5000000000000000  0.9033724900000000   0.1149526500000000  0.0000000000000000  0.0966275100000000   0.2276688700000000  0.0000000000000000  0.7692918399999999   0.2723311300000000  0.5000000000000000  0.2307081600000000   0.8341157500000000  0.0000000000000000  0.5642489200000000   0.6658842500000000  0.5000000000000000  0.4357510800000000   0.8850473500000000  0.0000000000000000  0.9033724900000000   0.6149526500000000  0.5000000000000000  0.0966275100000000   0.7276688700000000  0.5000000000000000  0.7692918399999999   0.7723311300000000  0.0000000000000000  0.2307081600000000vasp-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     5     2 0.000 0.000 0.000