# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75dbc60b-27d9-4b87-bc44-c0279b8a483c/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 Mg2BiAsO6 / Cmcm (63) / materials id 561518](https://mdr.nims.go.jp/datasets/1af3af27-d67f-4e7a-b41a-c5838e16bf71)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Mg Bi As O   1.0     7.9154118499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2542316200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4050125900000001 Mg Bi As O   8   4   4  24Direct   0.8045439800000000  0.0918438900000000  0.2500000000000000   0.8045439800000000  0.9081561100000000  0.7500000000000000   0.1954560200000000  0.0918438900000000  0.2500000000000000   0.1954560200000000  0.9081561100000000  0.7500000000000000   0.3045439800000000  0.5918438900000000  0.2500000000000000   0.3045439800000000  0.4081561100000000  0.7500000000000000   0.6954560200000000  0.5918438900000000  0.2500000000000000   0.6954560200000000  0.4081561100000000  0.7500000000000000   0.5000000000000000  0.9058968500000000  0.2500000000000000   0.5000000000000000  0.0941031500000000  0.7500000000000000   0.0000000000000000  0.4058968500000000  0.2500000000000000   0.0000000000000000  0.5941031500000000  0.7500000000000000   0.5000000000000000  0.3023844700000000  0.2500000000000000   0.5000000000000000  0.6976155300000000  0.7500000000000000   0.0000000000000000  0.8023844700000000  0.2500000000000000   0.0000000000000000  0.1976155300000000  0.7500000000000000   0.5000000000000000  0.6166080700000001  0.0060317100000000   0.6771067300000000  0.2284025600000000  0.2500000000000000   0.3302687200000000  0.0000000000000000  0.0000000000000000   0.3228932700000000  0.2284025600000000  0.2500000000000000   0.5000000000000000  0.3833919300000000  0.5060317100000000   0.6697312799999999  0.0000000000000000  0.0000000000000000   0.3302687200000000  0.0000000000000000  0.5000000000000000   0.6771067300000000  0.7715974400000000  0.7500000000000000   0.6697312799999999  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.6166080700000001  0.4939682900000000   0.5000000000000000  0.3833919300000000  0.9939682900000000   0.3228932700000000  0.7715974400000000  0.7500000000000000   0.0000000000000000  0.1166080700000000  0.0060317100000000   0.1771067300000000  0.7284025599999999  0.2500000000000000   0.8302687200000000  0.5000000000000000  0.0000000000000000   0.8228932700000000  0.7284025599999999  0.2500000000000000   0.0000000000000000  0.8833919300000000  0.5060317100000000   0.1697312800000000  0.5000000000000000  0.0000000000000000   0.8302687200000000  0.5000000000000000  0.5000000000000000   0.1771067300000000  0.2715974400000000  0.7500000000000000   0.1697312800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.1166080700000000  0.4939682900000000   0.0000000000000000  0.8833919300000000  0.9939682900000000   0.8228932700000000  0.2715974400000000  0.7500000000000000vasp-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     2     2     4 0.000 0.000 0.000