# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d35e917f-8eab-44e1-9dd3-5f776517f2e3/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 BaPr2ZnS5 / I4/mcm (140) / materials id 16454](https://mdr.nims.go.jp/datasets/686fb026-9c1d-4207-b29a-6b692ccc9bf2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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>  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>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 S Zn Ba Pr   1.0     7.8242317400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8242317400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5520184399999994 S Zn Ba Pr  20   4   4   8Direct   0.1499788700000000  0.6499788700000000  0.8649606300000000   0.6499788700000000  0.1499788700000000  0.6350393700000000   0.3500211300000000  0.8500211300000000  0.6350393700000000   0.8500211300000000  0.6499788700000000  0.6350393700000000   0.1499788700000000  0.3500211300000000  0.6350393700000000   0.6499788700000000  0.8500211300000000  0.8649606300000000   0.3500211300000000  0.1499788700000000  0.8649606300000000   0.8500211300000000  0.3500211300000000  0.8649606300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6499788700000000  0.1499788700000000  0.3649606300000000   0.1499788700000000  0.6499788700000000  0.1350393700000000   0.8500211300000000  0.3500211300000000  0.1350393700000000   0.3500211300000000  0.1499788700000000  0.1350393700000000   0.6499788700000000  0.8500211300000000  0.1350393700000000   0.1499788700000000  0.3500211300000000  0.3649606300000000   0.8500211300000000  0.6499788700000000  0.3649606300000000   0.3500211300000000  0.8500211300000000  0.3649606300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.6609658300000000  0.8390341700000000  0.5000000000000000   0.8390341700000000  0.3390341700000000  0.5000000000000000   0.1609658300000000  0.6609658300000000  0.5000000000000000   0.3390341700000000  0.1609658300000000  0.5000000000000000   0.1609658300000000  0.3390341700000000  0.0000000000000000   0.3390341700000000  0.8390341700000000  0.0000000000000000   0.6609658300000000  0.1609658300000000  0.0000000000000000   0.8390341700000000  0.6609658300000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     3     3     1 0.000 0.000 0.000