# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35e23434-d344-4d8c-8e83-cfb90a58e16b/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 Ba3Na2Ti3Nb2O15 / Cmmm (65) / materials id 40873](https://mdr.nims.go.jp/datasets/4166197d-84b1-4d04-bccf-f193013c2a4f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</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 Ba Na Nb O Ti   1.0     5.6213658500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   28.1991486299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9871715999999999 Ba Na Nb O Ti   6   4   4  30   6Direct   0.5000000000000000  0.9010508100000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0989491900000000  0.0000000000000000   0.0000000000000000  0.4010508100000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5989491900000000  0.0000000000000000   0.0000000000000000  0.1940939600000000  0.0000000000000000   0.5000000000000000  0.3059060400000000  0.0000000000000000   0.5000000000000000  0.6940939600000000  0.0000000000000000   0.0000000000000000  0.8059060400000000  0.0000000000000000   0.5000000000000000  0.2006535800000000  0.5000000000000000   0.0000000000000000  0.2993464200000000  0.5000000000000000   0.0000000000000000  0.7006535800000000  0.5000000000000000   0.5000000000000000  0.7993464200000000  0.5000000000000000   0.7496456899999999  0.9499552200000000  0.5000000000000000   0.2503543100000000  0.0500447800000000  0.5000000000000000   0.2503543100000000  0.9499552200000000  0.5000000000000000   0.7507168800000000  0.1496299600000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7496456899999999  0.0500447800000000  0.5000000000000000   0.2492831200000000  0.1496299600000000  0.5000000000000000   0.7492831200000001  0.3503700400000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2507168800000000  0.3503700400000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.1004218700000000  0.0000000000000000   0.5000000000000000  0.1993986700000000  0.0000000000000000   0.0000000000000000  0.3006013300000000  0.0000000000000000   0.5000000000000000  0.3995781300000000  0.0000000000000000   0.2496456900000000  0.4499552200000000  0.5000000000000000   0.7503543100000000  0.5500447800000000  0.5000000000000000   0.7503543100000000  0.4499552200000000  0.5000000000000000   0.2507168800000000  0.6496299600000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2496456900000000  0.5500447800000000  0.5000000000000000   0.7492831200000001  0.6496299600000000  0.5000000000000000   0.2492831200000000  0.8503700400000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7507168800000000  0.8503700400000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.6004218700000000  0.0000000000000000   0.0000000000000000  0.6993986700000000  0.0000000000000000   0.5000000000000000  0.8006013300000000  0.0000000000000000   0.0000000000000000  0.8995781300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1005831300000000  0.5000000000000000   0.5000000000000000  0.3994168700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.6005831300000000  0.5000000000000000   0.0000000000000000  0.8994168700000000  0.5000000000000000vasp-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     4     1     5 0.000 0.000 0.000