# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94ff6929-a21e-4950-8abf-760ad1c8d086/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 Ba17Dy16Zn8Pt4O57 / I4/m (87) / materials id 556377](https://mdr.nims.go.jp/datasets/162a63a3-9700-4459-9559-04a3d45cb1f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  34</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  16</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> 114</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.      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0.5281528200000001  0.3236531400000000  0.7483353900000000   0.2987320900000000  0.2395649600000000  0.0000000000000000   0.9104967500000000  0.0652443700000000  0.7497820399999999   0.6239084300000000  0.8557863300000000  0.7454842200000000   0.2474650500000000  0.9279535800000001  0.2487434300000000   0.4718471800000000  0.6763468600000000  0.7483353900000000   0.7525349500000000  0.0720464200000000  0.7512565700000000   0.9104967500000000  0.0652443700000000  0.2502179600000000   0.6442136700000001  0.1239084300000000  0.7545157800000000   0.5550899200000000  0.9350219399999999  0.5000000000000000   0.6662943200000000  0.9777521200000000  0.2583275700000000   0.5652443700000001  0.5895032499999999  0.7502179600000000   0.2604350400000000  0.7987320900000000  0.5000000000000000vasp-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