# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1cca805-5026-4faa-b626-5a296485e368/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 Ba5Dy8Zn4O21 / I4/m (87) / materials id 18296](https://mdr.nims.go.jp/datasets/5c0d7c95-bd2b-4fd5-8584-7e8d3c24fa5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  42</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  10</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>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 O Zn Ba Dy   1.0    13.6879601900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.6879601900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6785960600000003 O Zn Ba Dy  42   8  10  16Direct   0.8520575800000000  0.7415669800000000  0.2473157700000000   0.7584330200000000  0.3520575800000000  0.7473157699999999   0.2415669800000000  0.6479424200000000  0.7473157699999999   0.1479424200000000  0.2584330200000000  0.2473157700000000   0.1479424200000000  0.2584330200000000  0.7526842300000001   0.2415669800000000  0.6479424200000000  0.2526842300000000   0.7584330200000000  0.3520575800000000  0.2526842300000000   0.8520575800000000  0.7415669800000000  0.7526842300000001   0.6775221400000000  0.5479757300000000  0.2502166000000000   0.9520242700000000  0.1775221400000000  0.7502166000000000   0.0479757300000000  0.8224778600000000  0.7502166000000000   0.3224778600000000  0.4520242700000000 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0.3520575800000000  0.2415669800000000  0.2526842300000000   0.1775221400000000  0.0479757300000000  0.7502166000000000   0.4520242700000000  0.6775221400000000  0.2502166000000000   0.5479757300000000  0.3224778600000000  0.2502166000000000   0.8224778600000000  0.9520242700000000  0.7502166000000000   0.8224778600000000  0.9520242700000000  0.2497834000000000   0.5479757300000000  0.3224778600000000  0.7497834000000000   0.4520242700000000  0.6775221400000000  0.7497834000000000   0.1775221400000000  0.0479757300000000  0.2497834000000000   0.3718483500000000  0.0376579800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6281516500000000  0.9623420200000000  0.0000000000000000   0.5376579800000000  0.1281516500000000  0.5000000000000000   0.4623420200000000  0.8718483500000000  0.5000000000000000   0.9595145200000000  0.7493926799999999  0.0000000000000000   0.7506073200000000  0.4595145200000000  0.5000000000000000   0.2493926800000000  0.5404854800000001  0.5000000000000000   0.0404854800000000  0.2506073200000000  0.0000000000000000   0.4595145200000000  0.2493926800000000  0.5000000000000000   0.2506073200000000  0.9595145200000000  0.0000000000000000   0.7493926799999999  0.0404854800000000  0.0000000000000000   0.5404854800000001  0.7506073200000000  0.5000000000000000   0.9644564900000000  0.3605249100000000  0.5000000000000000   0.1394750900000000  0.4644564900000000  0.0000000000000000   0.8605249100000000  0.5355435100000000  0.0000000000000000   0.0355435100000000  0.6394750900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4644564900000000  0.8605249100000000  0.0000000000000000   0.6394750900000000  0.9644564900000000  0.5000000000000000   0.3605249100000000  0.0355435100000000  0.5000000000000000   0.5355435100000000  0.1394750900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0880658900000000  0.1429091900000000  0.5000000000000000   0.3570908100000000  0.5880658900000000  0.0000000000000000   0.6429091900000000  0.4119341100000000  0.0000000000000000   0.9119341100000000  0.8570908100000000  0.5000000000000000   0.2528749300000000  0.3323404700000000  0.5000000000000000   0.1676595300000000  0.7528749299999999  0.0000000000000000   0.8323404700000000  0.2471250700000000  0.0000000000000000   0.7471250700000001  0.6676595300000000  0.5000000000000000   0.5880658900000000  0.6429091900000000  0.0000000000000000   0.8570908100000000  0.0880658900000000  0.5000000000000000   0.1429091900000000  0.9119341100000000  0.5000000000000000   0.4119341100000000  0.3570908100000000  0.0000000000000000   0.7528749299999999  0.8323404700000000  0.0000000000000000   0.6676595300000000  0.2528749300000000  0.5000000000000000   0.3323404700000000  0.7471250700000001  0.5000000000000000   0.2471250700000000  0.1676595300000000  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