# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88f6f3ea-eebd-4d79-aba4-c9436ae0b069/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 BaMnS2 / Pnma (62) / materials id 8347](https://mdr.nims.go.jp/datasets/be54317b-db15-4ade-ad4f-945c09bef234)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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   1.0     6.4676516099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8827686799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5465358600000005 S Mn Ba   8   4   4Direct   0.0000773700000000  0.2500000000000000  0.2500079800000000   0.9999226300000000  0.7500000000000000  0.7499920200000000   0.5000773700000001  0.2500000000000000  0.2499920200000000   0.4999226300000000  0.7500000000000000  0.7500079800000000   0.2499188600000000  0.2500000000000000  0.9270590000000000   0.2500811400000000  0.7500000000000000  0.4270590000000000   0.7499188600000000  0.2500000000000000  0.5729409999999999   0.7500811400000000  0.7500000000000000  0.0729410000000000   0.7499086800000000  0.7500000000000000  0.6556806100000000   0.2499086800000000  0.7500000000000000  0.8443193900000000   0.2500913200000000  0.2500000000000000  0.3443193900000000   0.7500913200000000  0.2500000000000000  0.1556806100000000   0.2499560400000000  0.2500000000000000  0.6083102100000000   0.7500439600000000  0.7500000000000000  0.3916897900000000   0.7499560400000000  0.2500000000000000  0.8916897900000000   0.2500439600000000  0.7500000000000000  0.1083102100000000vasp-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     5     1 0.000 0.000 0.000