# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/565f6b01-f978-4a20-8c3d-64c41a8c88f8/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 Mg3B(OF)3 / P6_3/m (176) / materials id 554542](https://mdr.nims.go.jp/datasets/107e2478-3e9a-4600-b6d8-3dfb3dfe861d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   6</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 B O F   1.0     8.8295842100000002    0.0000000000000000    0.0000000000000000    -4.4147921099999996    7.6466442299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.1005419100000000 Mg B O F   6   2   6   6Direct   0.3371715200000000  0.3671819800000000  0.2500000000000000   0.3671819800000000  0.0300104600000000  0.7500000000000000   0.6628284799999999  0.6328180200000000  0.7500000000000000   0.0300104600000000  0.6628284799999999  0.2500000000000000   0.6328180200000000  0.9699895400000000  0.2500000000000000   0.9699895400000000  0.3371715200000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6039805000000000  0.4497746800000000  0.2500000000000000   0.4497746800000000  0.8457941700000000  0.7500000000000000   0.8457941700000000  0.3960195000000000  0.2500000000000000   0.1542058300000000  0.6039805000000000  0.7500000000000000   0.3960195000000000  0.5502253200000000  0.7500000000000000   0.5502253200000000  0.1542058300000000  0.2500000000000000   0.9103093400000000  0.7000361900000001  0.7500000000000000   0.2999638100000000  0.2102731500000000  0.7500000000000000   0.0896906600000000  0.2999638100000000  0.2500000000000000   0.2102731500000000  0.9103093400000000  0.2500000000000000   0.7000361900000001  0.7897268500000000  0.2500000000000000   0.7897268500000000  0.0896906600000000  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     3     3     6 0.000 0.000 0.000