# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c721e296-065a-455b-bb96-f8a1cb3cafb5/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 Ba4Ta2TiZnO12 / I4_1/amd (141) / materials id 676665](https://mdr.nims.go.jp/datasets/29a30b23-0a98-4a88-924b-d9b667b4ea05)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</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 Ta Ti Zn O   1.0     8.0976976799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0976976799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.3393560200000003 Ba Ta Ti Zn O  16   8   4   4  48Direct   0.7500000000000000  0.2570342800000000  0.3750000000000000   0.2500000000000000  0.2570342800000000  0.3750000000000000   0.2500000000000000  0.7429657199999999  0.3750000000000000   0.7500000000000000  0.7429657199999999  0.3750000000000000   0.2570342800000000  0.7500000000000000  0.6250000000000000   0.7429657199999999  0.7500000000000000  0.6250000000000000   0.2570342800000000  0.2500000000000000  0.6250000000000000   0.7429657199999999  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.7570342800000001  0.8750000000000000   0.7500000000000000  0.7570342800000001  0.8750000000000000   0.7500000000000000  0.2429657200000000  0.8750000000000000   0.2500000000000000  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0.2584469700000000  0.9952113200000000   0.5000000000000000  0.2523572400000000  0.0035292200000000   0.5000000000000000  0.2476427600000000  0.2464707800000000   0.0000000000000000  0.2415530300000000  0.2547886800000000   0.5000000000000000  0.0000000000000000  0.3704330800000000   0.5000000000000000  0.5000000000000000  0.8795669200000000   0.5000000000000000  0.5000000000000000  0.1204330800000000   0.0000000000000000  0.5000000000000000  0.1164267400000000   0.7476427600000000  0.5000000000000000  0.9964707800000000   0.7415530299999999  0.5000000000000000  0.2452113200000000   0.2523572400000000  0.5000000000000000  0.9964707800000000   0.2584469700000000  0.5000000000000000  0.2452113200000000   0.0000000000000000  0.7415530299999999  0.9952113200000000   0.5000000000000000  0.7476427600000000  0.0035292200000000   0.5000000000000000  0.7523572400000000  0.2464707800000000   0.0000000000000000  0.7584469700000001  0.2547886800000000   0.5000000000000000  0.0000000000000000  0.1295669200000000   0.0000000000000000  0.0000000000000000  0.1335732600000000   0.7476427600000000  0.0000000000000000  0.2535292200000000   0.2523572400000000  0.0000000000000000  0.2535292200000000vasp-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     1 0.000 0.000 0.000