# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4f7dac9-c8cb-478c-a3fe-563cd5366c8f/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 Ba13Dy8Zn4Pt4O37 / I4/m (87) / materials id 555356](https://mdr.nims.go.jp/datasets/0ec540ed-d459-4867-9085-e49c77de8866)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  26</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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>  74</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 Dy Zn Pt O   1.0    18.6108580199999984    0.0000000100000000    0.0000000000000000    -0.0000000100000000   18.6108580199999984    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6979430899999999 Ba Dy Zn Pt O  26  16   8   8  74Direct   0.2034014900000000  0.0722925500000000  0.0000000000000000   0.4832773700000000  0.1081795700000000  0.5000000000000000   0.1371294400000000  0.9354850100000001  0.5000000000000000   0.6081795700000000  0.0167226300000000  0.0000000000000000   0.5167226300000001  0.8918204300000000  0.5000000000000000   0.8628705600000000  0.0645149900000000  0.5000000000000000   0.4354850100000000  0.3628705600000000  0.0000000000000000   0.5645149899999999  0.6371294400000000  0.0000000000000000   0.4277074500000000  0.7034014900000001  0.5000000000000000   0.3918204300000000  0.9832773700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5722925500000000  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0.6770826100000000  0.7333654500000000  0.2481032900000000   0.8011969200000000  0.9176622200000000  0.5000000000000000   0.0823377800000000  0.8011969200000000  0.5000000000000000   0.7691899300000000  0.4644025200000000  0.7565978799999999   0.1027302600000000  0.5165427700000000  0.0000000000000000   0.9834572300000000  0.6027302600000000  0.5000000000000000   0.8280638000000000  0.6113044800000000  0.2412837700000000   0.2666345500000000  0.6770826100000000  0.7518967100000000   0.0355974800000000  0.2691899300000000  0.7434021200000001   0.7333654500000000  0.3229173900000000  0.2481032900000000   0.8972697400000000  0.4834572300000000  0.0000000000000000   0.9377245600000000  0.8759999600000000  0.0000000000000000   0.8229173900000000  0.7666345500000000  0.2518967100000000   0.2308100700000000  0.5355974800000001  0.2434021200000000   0.1719362000000000  0.3886955200000000  0.2412837700000000   0.8280638000000000  0.6113044800000000  0.7587162300000000   0.0165427700000000  0.3972697400000000  0.5000000000000000   0.3759999600000000  0.5622754400000001  0.5000000000000000   0.8886955200000000  0.3280638000000000  0.2587162300000000   0.9644025200000000  0.7308100700000000  0.7434021200000001   0.8229173900000000  0.7666345500000000  0.7481032900000000   0.1113044800000000  0.6719362000000000  0.7412837700000000   0.9644025200000000  0.7308100700000000  0.2565978800000000   0.0622754400000000  0.1240000400000000  0.0000000000000000   0.8886955200000000  0.3280638000000000  0.7412837700000000   0.9176622200000000  0.1988030800000000  0.5000000000000000   0.2666345500000000  0.6770826100000000  0.2481032900000000   0.6988030800000000  0.5823377800000000  0.0000000000000000   0.1113044800000000  0.6719362000000000  0.2587162300000000   0.2308100700000000  0.5355974800000001  0.7565978799999999   0.7691899300000000  0.4644025200000000  0.2434021200000000   0.1770826100000000  0.2333654500000000  0.2518967100000000   0.7333654500000000  0.3229173900000000  0.7518967100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1719362000000000  0.3886955200000000  0.7587162300000000   0.0355974800000000  0.2691899300000000  0.2565978800000000   0.6240000400000000  0.4377245600000000  0.5000000000000000   0.1770826100000000  0.2333654500000000  0.7481032900000000   0.3011969200000000  0.4176622200000000  0.0000000000000000vasp-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     1     1     3 0.000 0.000 0.000