# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6909e69a-fe8e-466d-9ecf-5681e7580a65/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 Ba4Ti2PtO10 / Cmce (64) / materials id 558894](https://mdr.nims.go.jp/datasets/f7d22df6-6c43-4de0-9c74-0238a2c710b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </c></rc>    <rc><c>  80</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/POSCAR-unitcell Ba Ti Pt O   1.0     5.7651302800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3727340800000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0747576300000006 Ba Ti Pt O  16   8   4  40Direct   0.5000000000000000  0.0301948600000000  0.1407773400000000   0.5000000000000000  0.2653637200000000  0.8940212500000000   0.0000000000000000  0.2653637200000000  0.6059787500000000   0.5000000000000000  0.4698051400000000  0.6407773400000000   0.0000000000000000  0.0301948600000000  0.3592226600000000   0.5000000000000000  0.2346362800000000  0.3940212500000000   0.0000000000000000  0.4698051400000000  0.8592226600000000   0.0000000000000000  0.2346362800000000  0.1059787500000000   0.0000000000000000  0.5301948599999999  0.1407773400000000   0.0000000000000000  0.7653637200000000  0.8940212500000000   0.5000000000000000  0.7653637200000000  0.6059787500000000   0.0000000000000000  0.9698051400000000  0.6407773400000000   0.5000000000000000  0.5301948599999999  0.3592226600000000   0.0000000000000000  0.7346362799999999  0.3940212500000000   0.5000000000000000  0.9698051400000000  0.8592226600000000   0.5000000000000000  0.7346362799999999  0.1059787500000000   0.5000000000000000  0.3634790400000000  0.1551253700000000   0.5000000000000000  0.1365209600000000  0.6551253699999999   0.0000000000000000  0.1365209600000000  0.8448746300000000   0.0000000000000000  0.3634790400000000  0.3448746300000000   0.0000000000000000  0.8634790400000000  0.1551253700000000   0.0000000000000000  0.6365209600000000  0.6551253699999999   0.5000000000000000  0.6365209600000000  0.8448746300000000   0.5000000000000000  0.8634790400000000  0.3448746300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.4649763400000000  0.6514254200000000   0.0000000000000000  0.2705919700000000  0.8496592400000000   0.7737772600000000  0.3902220900000000  0.4625925600000000   0.2737772600000000  0.3902220900000000  0.0374074400000000   0.7500000000000000  0.1229598700000000  0.7500000000000000   0.2500000000000000  0.1229598700000000  0.7500000000000000   0.5000000000000000  0.2294080300000000  0.1503407600000000   0.5000000000000000  0.4649763400000000  0.8485745800000000   0.7500000000000000  0.3770401300000000  0.2500000000000000   0.2262227400000000  0.3902220900000000  0.4625925600000000   0.0000000000000000  0.2294080300000000  0.3496592400000000   0.5000000000000000  0.0350236600000000  0.3485745800000000   0.2500000000000000  0.3770401300000000  0.2500000000000000   0.2262227400000000  0.1097779100000000  0.9625925600000000   0.7262227400000000  0.1097779100000000  0.5374074400000000   0.5000000000000000  0.2705919700000000  0.6503407600000000   0.7737772600000000  0.1097779100000000  0.9625925600000000   0.2737772600000000  0.1097779100000000  0.5374074400000000   0.0000000000000000  0.0350236600000000  0.1514254200000000   0.7262227400000000  0.3902220900000000  0.0374074400000000   0.5000000000000000  0.9649763400000000  0.6514254200000000   0.5000000000000000  0.7705919700000000  0.8496592400000000   0.2737772600000000  0.8902220900000000  0.4625925600000000   0.7737772600000000  0.8902220900000000  0.0374074400000000   0.2500000000000000  0.6229598700000001  0.7500000000000000   0.7500000000000000  0.6229598700000001  0.7500000000000000   0.0000000000000000  0.7294080300000000  0.1503407600000000   0.0000000000000000  0.9649763400000000  0.8485745800000000   0.2500000000000000  0.8770401300000000  0.2500000000000000   0.7262227400000000  0.8902220900000000  0.4625925600000000   0.5000000000000000  0.7294080300000000  0.3496592400000000   0.0000000000000000  0.5350236600000000  0.3485745800000000   0.7500000000000000  0.8770401300000000  0.2500000000000000   0.7262227400000000  0.6097779100000000  0.9625925600000000   0.2262227400000000  0.6097779100000000  0.5374074400000000   0.0000000000000000  0.7705919700000000  0.6503407600000000   0.2737772600000000  0.6097779100000000  0.9625925600000000   0.7737772600000000  0.6097779100000000  0.5374074400000000   0.5000000000000000  0.5350236600000000  0.1514254200000000   0.2262227400000000  0.8902220900000000  0.0374074400000000vasp-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     3     1     2 0.000 0.000 0.000