# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffc71619-9e33-4bec-84e4-0cf8bb108f69/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 Ba2ZrF8 / Pnma (62) / materials id 5900](https://mdr.nims.go.jp/datasets/401e4553-1987-48aa-a5d0-66d0f2e5b383)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 F Zr Ba   1.0     9.7089192099999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5911242999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8646577400000002 F Zr Ba  32   4   8Direct   0.6366933600000000  0.2500000000000000  0.1919939700000000   0.3633066400000000  0.7500000000000000  0.8080060300000000   0.1366933600000000  0.2500000000000000  0.3080060300000000   0.8633066400000000  0.7500000000000000  0.6919939700000000   0.6462422900000000  0.2500000000000000  0.5250996500000000   0.3537577100000000  0.7500000000000000  0.4749003500000000   0.1462422900000000  0.2500000000000000  0.9749003500000000   0.8537577100000000  0.7500000000000000  0.0250996500000000   0.1569721700000000  0.5101006300000002  0.7453698400000000   0.8430278300000000  0.0101006300000000  0.2546301600000000   0.6569721700000000  0.9898993699999999  0.7546301600000000   0.3430278300000000  0.4898993700000000  0.2453698400000000   0.9082267500000000  0.4877958700000000  0.8625093400000000   0.0917732500000000  0.9877958700000000  0.1374906600000000   0.4082267500000000  0.0122041300000000  0.6374906600000000   0.5917732499999999  0.5122041300000000  0.3625093400000000   0.0917732500000000  0.5122041300000000  0.1374906600000000   0.9082267500000000  0.0122041300000000  0.8625093400000000   0.5917732499999999  0.9877958700000000  0.3625093400000000   0.4082267500000000  0.4877958700000000  0.6374906600000000   0.8562390400000000  0.0151971000000000  0.4632449700000000   0.1437609600000000  0.5151971000000000  0.5367550300000000   0.3562390400000000  0.4848029000000000  0.0367550300000000   0.6437609600000000  0.9848029000000000  0.9632449700000000   0.1437609600000000  0.9848029000000000  0.5367550300000000   0.8562390400000000  0.4848029000000000  0.4632449700000000   0.6437609600000000  0.5151971000000000  0.9632449700000000   0.3562390400000000  0.0151971000000000  0.0367550300000000   0.6569721700000000  0.5101006300000002  0.7546301600000000   0.3430278300000000  0.0101006300000000  0.2453698400000000   0.1569721700000000  0.9898993699999999  0.7453698400000000   0.8430278300000000  0.4898993700000000  0.2546301600000000   0.7418676700000000  0.2500000000000000  0.3588782700000000   0.2581323300000000  0.7500000000000000  0.6411217300000001   0.2418676700000000  0.2500000000000000  0.1411217300000000   0.7581323300000000  0.7500000000000000  0.8588782699999999   0.9472129200000000  0.2500000000000000  0.6598730500000001   0.0527870800000000  0.7500000000000000  0.3401269500000000   0.4472129200000000  0.2500000000000000  0.8401269500000000   0.5527870800000000  0.7500000000000000  0.1598730500000000   0.3616668200000000  0.2500000000000000  0.4412035800000000   0.6383331800000001  0.7500000000000000  0.5587964200000000   0.8616668199999999  0.2500000000000000  0.0587964200000000   0.1383331800000000  0.7500000000000000  0.9412035800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000