# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/794cea59-24f5-4c3f-b6b6-68dc7e8b4dd2/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 BaDy2ZnO5 / Pnma (62) / materials id 6643](https://mdr.nims.go.jp/datasets/05518ef1-b898-49ca-930d-009f722a7621)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</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>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    12.2705120599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6809347800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0294618699999996 O Zn Ba Dy  20   4   4   8Direct   0.1008227500000000  0.2500000000000000  0.9239104300000001   0.8991772500000000  0.7500000000000000  0.0760895700000000   0.3991772500000000  0.7500000000000000  0.4239104300000000   0.6008227500000001  0.2500000000000000  0.5760895699999999   0.7754648200000001  0.0005449000000000  0.3593678800000000   0.2245351800000000  0.5005449000000000  0.6406321200000000   0.7245351799999999  0.9994551000000000  0.8593678800000000   0.2754648200000000  0.4994551000000000  0.1406321200000000   0.2245351800000000  0.9994551000000000  0.6406321200000000   0.7754648200000001  0.4994551000000000  0.3593678800000000   0.2754648200000000  0.0005449000000000  0.1406321200000000   0.7245351799999999  0.5005449000000000  0.8593678800000000   0.5653350900000000  0.4980572700000000  0.1654617600000000   0.4346649100000000  0.9980572700000000  0.8345382400000000   0.9346649100000000  0.5019427300000000  0.6654617600000000   0.0653350900000000  0.0019427300000000  0.3345382400000000   0.9346649100000000  0.9980572700000000  0.6654617600000000   0.0653350900000000  0.4980572700000000  0.3345382400000000   0.5653350900000000  0.0019427300000000  0.1654617600000000   0.4346649100000000  0.5019427300000000  0.8345382400000000   0.6506736399999999  0.2500000000000000  0.3090901400000000   0.3493263600000000  0.7500000000000000  0.6909098600000000   0.8493263600000001  0.7500000000000000  0.8090901400000000   0.1506736400000000  0.2500000000000000  0.1909098600000000   0.6006983699999999  0.7500000000000000  0.5772538899999999   0.1006983700000000  0.7500000000000000  0.9227461100000000   0.8993016300000000  0.2500000000000000  0.0772538900000000   0.3993016300000000  0.2500000000000000  0.4227461100000000   0.5746527200000000  0.2500000000000000  0.9008180200000000   0.7077341800000000  0.7500000000000000  0.1201207600000000   0.2077341800000000  0.7500000000000000  0.3798792400000000   0.7922658200000000  0.2500000000000000  0.6201207600000000   0.4253472800000000  0.7500000000000000  0.0991819800000000   0.9253472800000000  0.7500000000000000  0.4008180200000000   0.0746527200000000  0.2500000000000000  0.5991819800000000   0.2922658200000000  0.2500000000000000  0.8798792400000000vasp-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     3     3 0.000 0.000 0.000