# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a555e22-75ec-4bae-8a21-4b5e27262c95/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 Ba3TiNb4O15 / P4bm (100) / materials id 557072](https://mdr.nims.go.jp/datasets/5876af69-7505-4c42-823e-65866a5a2e76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  90</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 Nb O   1.0    12.5947220099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5947220099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0255178300000001 Ba Ti Nb O   6   2   8  30Direct   0.6652148000000000  0.8347852000000000  0.9866705200000000   0.3347852000000000  0.1652148000000000  0.9866705200000000   0.0000000000000000  0.0000000000000000  0.9945945300000000   0.8347852000000000  0.3347852000000000  0.9866705200000000   0.1652148000000000  0.6652148000000000  0.9866705200000000   0.5000000000000000  0.5000000000000000  0.9945945300000000   0.0000000000000000  0.5000000000000000  0.4525690200000000   0.5000000000000000  0.0000000000000000  0.4525690200000000   0.4256214300000000  0.7165975500000000  0.4807174300000000   0.7165975500000000  0.5743785699999999  0.4807174300000000   0.9256214300000000  0.7834024500000000  0.4807174300000000   0.5743785699999999  0.2834024500000000  0.4807174300000000   0.2165975500000000  0.9256214300000000  0.4807174300000000   0.0743785700000000  0.2165975500000000  0.4807174300000000   0.7834024500000000  0.0743785700000000  0.4807174300000000   0.2834024500000000  0.4256214300000000  0.4807174300000000   0.7939913000000001  0.0812071200000000  0.0074117500000000   0.3590315700000000  0.5654282900000001  0.5102242500000000   0.6409684300000000  0.4345717100000000  0.5102242500000000   0.2060087000000000  0.9187928800000000  0.0074117500000000   0.2939913000000000  0.4187928800000000  0.0074117500000000   0.0000000000000000  0.5000000000000000  0.0177554600000000   0.5000000000000000  0.0000000000000000  0.0177554600000000   0.1546502400000000  0.5056712799999998  0.5097269700000000   0.2780245000000000  0.7780245000000000  0.5102091900000000   0.4345717100000000  0.3590315700000000  0.5102242500000000   0.0812071200000000  0.2060087000000000  0.0074117500000000   0.7780245000000000  0.7219755000000000  0.5102091900000000   0.7060086999999999  0.5812071200000000  0.0074117500000000   0.0056712800000000  0.6546502400000000  0.5097269700000000   0.5812071200000000  0.2939913000000000  0.0074117500000000   0.5654282900000001  0.6409684300000000  0.5102242500000000   0.9345717099999999  0.1409684300000000  0.5102242500000000   0.5056712799999998  0.8453497600000000  0.5097269700000000   0.4187928800000000  0.7060086999999999  0.0074117500000000   0.0654282900000000  0.8590315700000000  0.5102242500000000   0.9943287200000001  0.3453497600000000  0.5097269700000000   0.6546502400000000  0.9943287200000001  0.5097269700000000   0.1409684300000000  0.0654282900000000  0.5102242500000000   0.4943287200000000  0.1546502400000000  0.5097269700000000   0.9187928800000000  0.7939913000000001  0.0074117500000000   0.8590315700000000  0.9345717099999999  0.5102242500000000   0.3453497600000000  0.0056712800000000  0.5097269700000000   0.8453497600000000  0.4943287200000000  0.5097269700000000   0.7219755000000000  0.2219755000000000  0.5102091900000000   0.2219755000000000  0.2780245000000000  0.5102091900000000vasp-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     2     2     5 0.000 0.000 0.000