# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1803f6b9-b7fe-42fa-b808-6b07c803754d/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 Ba6Nd2Ti4O17 / P6_3/mmc (194) / materials id 16662](https://mdr.nims.go.jp/datasets/a74c3374-fb0b-4571-a9f7-488ae2b9ef41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  34</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <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>   4</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Ti Ba Nd   1.0     5.9751610700000004    0.0000000000000000    0.0000000000000000    -2.9875805400000002    5.1746412800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.1734656500000007 O Ti Ba Nd  34   8  12   4Direct   0.4824410800000000  0.5175589199999999  0.2500000000000000   0.5175589199999999  0.0351178500000000  0.7500000000000000   0.9648821500000000  0.4824410800000000  0.7500000000000000   0.0351178500000000  0.5175589199999999  0.2500000000000000   0.4824410800000000  0.9648821500000000  0.2500000000000000   0.5175589199999999  0.4824410800000000  0.7500000000000000   0.3554901400000000  0.1777450800000000  0.6711465700000000   0.8222549200000000  0.6445098600000000  0.6711465700000000   0.8222549200000000  0.1777450800000000  0.6711465700000000   0.1777450800000000  0.8222549200000000  0.1711465700000000   0.6445098600000000  0.8222549200000000  0.3288534300000000   0.6445098600000000  0.8222549200000000  0.1711465700000000   0.1777450800000000  0.3554901400000000  0.1711465700000000   0.8222549200000000  0.1777450800000000  0.8288534300000000   0.8222549200000000  0.6445098600000000  0.8288534300000000   0.1777450800000000  0.3554901400000000  0.3288534300000000   0.1777450800000000  0.8222549200000000  0.3288534300000000   0.3554901400000000  0.1777450800000000  0.8288534300000000   0.6615771800000000  0.8307885900000000  0.5745050199999999   0.1692114100000000  0.3384228200000000  0.5745050199999999   0.1692114100000000  0.8307885900000000  0.5745050199999999   0.8307885900000000  0.1692114100000000  0.0745050200000000   0.3384228200000000  0.1692114100000000  0.4254949800000000   0.3384228200000000  0.1692114100000000  0.0745050200000000   0.3333333300000000  0.6666666700000000  0.0067141700000000   0.6666666700000000  0.3333333300000000  0.5067141700000000   0.6666666700000000  0.3333333300000000  0.9932858300000000   0.3333333300000000  0.6666666700000000  0.4932858300000000   0.6615771800000000  0.8307885900000000  0.9254949800000000   0.8307885900000000  0.1692114100000000  0.4254949800000000   0.8307885900000000  0.6615771800000000  0.4254949800000000   0.1692114100000000  0.3384228200000000  0.9254949800000000   0.1692114100000000  0.8307885900000000  0.9254949800000000   0.8307885900000000  0.6615771800000000  0.0745050200000000   0.6666666700000000  0.3333333300000000  0.7045220900000000   0.3333333300000000  0.6666666700000000  0.2045220900000000   0.3333333300000000  0.6666666700000000  0.2954779100000000   0.6666666700000000  0.3333333300000000  0.7954779100000000   0.3333333300000000  0.6666666700000000  0.5519146100000001   0.6666666700000000  0.3333333300000000  0.0519146100000000   0.6666666700000000  0.3333333300000000  0.4480853900000000   0.3333333300000000  0.6666666700000000  0.9480853900000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.6865092500000001   0.6666666700000000  0.3333333300000000  0.1865092500000000   0.6666666700000000  0.3333333300000000  0.3134907500000000   0.3333333300000000  0.6666666700000000  0.8134907500000000   0.6666666700000000  0.3333333300000000  0.5894500899999999   0.3333333300000000  0.6666666700000000  0.0894500900000000   0.3333333300000000  0.6666666700000000  0.4105499100000000   0.6666666700000000  0.3333333300000000  0.9105499100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6262025700000000   0.0000000000000000  0.0000000000000000  0.1262025700000000   0.0000000000000000  0.0000000000000000  0.3737974300000000   0.0000000000000000  0.0000000000000000  0.8737974300000000vasp-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     4     1 0.000 0.000 0.000