# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/558cd76a-cbba-4c45-bae0-8a68a66e9ff9/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 Ba2MgO3 / C2/c (15) / materials id 779511](https://mdr.nims.go.jp/datasets/0a7115cd-013e-43fd-b014-855b87a1188e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Ba Mg O   1.0     5.8896609700000004    0.0000000000000000   -0.0172505600000000     0.0000000000000000   11.4212244399999996    0.0000000000000000    -0.6613963300000000    0.0000000000000000   12.5713176999999998 Ba Mg O  16   8  24Direct   0.2587757500000000  0.3936355200000000  0.0754517200000000   0.2654364400000000  0.2941526900000000  0.6507396200000000   0.7654364400000000  0.2058473100000000  0.1507396200000000   0.7412242499999999  0.3936355200000000  0.4245482800000000   0.7587757500000000  0.1063644800000000  0.5754517200000000   0.7345635600000000  0.2941526900000000  0.8492603800000000   0.2345635600000000  0.2058473100000000  0.3492603800000000   0.2412242500000000  0.1063644800000000  0.9245482800000000   0.7587757500000000  0.8936355200000000  0.0754517200000000   0.7654364400000000  0.7941526900000000  0.6507396200000000   0.2654364400000000  0.7058473100000000  0.1507396200000000   0.2412242500000000  0.8936355200000000  0.4245482800000000   0.2587757500000000  0.6063644800000000  0.5754517200000000   0.2345635600000000  0.7941526900000000  0.8492603800000000   0.7345635600000000  0.7058473100000000  0.3492603800000000   0.7412242499999999  0.6063644800000000  0.9245482800000000   0.2332942300000000  0.4987889000000000  0.8344849400000001   0.7332942300000000  0.0012111000000000  0.3344849400000000   0.7667057700000000  0.4987889000000000  0.6655150599999999   0.2667057700000000  0.0012111000000000  0.1655150600000000   0.7332942300000000  0.9987889000000000  0.8344849400000001   0.2332942300000000  0.5012111000000000  0.3344849400000000   0.2667057700000000  0.9987889000000000  0.6655150599999999   0.7667057700000000  0.5012111000000000  0.1655150600000000   0.2788724900000000  0.4025072900000000  0.4639844300000000   0.1752170900000000  0.3308800900000000  0.8679203000000000   0.0000000000000000  0.4103829400000000  0.2500000000000000   0.0000000000000000  0.0036107600000000  0.2500000000000000   0.8247829100000000  0.3308800900000000  0.6320797000000000   0.7211275100000001  0.4025072900000000  0.0360155700000000   0.7788724900000000  0.0974927100000000  0.9639844300000000   0.6752170900000001  0.1691199100000000  0.3679203000000000   0.5000000000000000  0.0896170600000000  0.7500000000000000   0.5000000000000000  0.4963892400000000  0.7500000000000000   0.3247829100000000  0.1691199100000000  0.1320797000000000   0.2211275100000000  0.0974927100000000  0.5360155700000000   0.7788724900000000  0.9025072900000000  0.4639844300000000   0.6752170900000001  0.8308800900000000  0.8679203000000000   0.5000000000000000  0.9103829400000000  0.2500000000000000   0.5000000000000000  0.5036107599999999  0.2500000000000000   0.3247829100000000  0.8308800900000000  0.6320797000000000   0.2211275100000000  0.9025072900000000  0.0360155700000000   0.2788724900000000  0.5974927100000000  0.9639844300000000   0.1752170900000000  0.6691199100000000  0.3679203000000000   0.0000000000000000  0.5896170600000000  0.7500000000000000   0.0000000000000000  0.9963892400000000  0.7500000000000000   0.8247829100000000  0.6691199100000000  0.1320797000000000   0.7211275100000001  0.5974927100000000  0.5360155700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     2 0.000 0.000 0.000