# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2684caf3-156d-4da7-9cdd-4fa990ca02c4/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 BaPr2MnS5 / I4/mcm (140) / materials id 16124](https://mdr.nims.go.jp/datasets/876bc82d-2ca6-4215-8c61-3ab4156a263f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </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 = 350.823200     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 Mn Ba Pr   1.0     7.7303468500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7303468500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2838563799999996 S Mn Ba Pr  20   4   4   8Direct   0.3583665500000000  0.8583665500000000  0.1382169100000000   0.8583665500000000  0.3583665500000000  0.3617830900000000   0.1416334500000000  0.6416334500000000  0.3617830900000000   0.3583665500000000  0.1416334500000000  0.3617830900000000   0.6416334500000000  0.8583665500000000  0.3617830900000000   0.1416334500000000  0.3583665500000000  0.1382169100000000   0.8583665500000000  0.6416334500000000  0.1382169100000000   0.6416334500000000  0.1416334500000000  0.1382169100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8583665500000000  0.3583665500000000  0.6382169100000000   0.3583665500000000  0.8583665500000000  0.8617830900000000   0.6416334500000000  0.1416334500000000  0.8617830900000000   0.8583665500000000  0.6416334500000000  0.8617830900000000   0.1416334500000000  0.3583665500000000  0.8617830900000000   0.6416334500000000  0.8583665500000000  0.6382169100000000   0.3583665500000000  0.1416334500000000  0.6382169100000000   0.1416334500000000  0.6416334500000000  0.6382169100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.6635793300000000  0.8364206700000000  0.0000000000000000   0.1635793300000000  0.6635793300000000  0.0000000000000000   0.8364206700000000  0.3364206700000000  0.0000000000000000   0.3364206700000000  0.1635793300000000  0.0000000000000000   0.1635793300000000  0.3364206700000000  0.5000000000000000   0.6635793300000000  0.1635793300000000  0.5000000000000000   0.3364206700000000  0.8364206700000000  0.5000000000000000   0.8364206700000000  0.6635793300000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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