# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4875abf9-9eee-4980-bd72-833eaf08a118/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 Mg2BO3F / Pnma (62) / materials id 7995](https://mdr.nims.go.jp/datasets/c0dd84c8-9db3-4cd2-b123-f8e9d8448e92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 B O F Mg   1.0     9.3689371900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.1001526600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4157808799999998 B O F Mg   4  12   4   8Direct   0.3259548800000000  0.7500000000000000  0.6297297100000000   0.8259548800000001  0.7500000000000000  0.8702702900000000   0.1740451200000000  0.2500000000000000  0.1297297100000000   0.6740451199999999  0.2500000000000000  0.3702702900000000   0.7584444200000000  0.2500000000000000  0.2485024400000000   0.2584444200000000  0.2500000000000000  0.2514975600000000   0.2415555800000000  0.7500000000000000  0.7514975600000000   0.9705128300000000  0.7500000000000000  0.8565258600000000   0.5294871700000000  0.2500000000000000  0.3565258600000000   0.7415555800000000  0.7500000000000000  0.7485024400000000   0.4705128300000000  0.7500000000000000  0.6434741399999999   0.0294871700000000  0.2500000000000000  0.1434741400000000   0.7388521400000000  0.2500000000000000  0.5036180099999998   0.2611478600000000  0.7500000000000000  0.4963819900000000   0.2388521400000000  0.2500000000000000  0.9963819900000001   0.7611478600000000  0.7500000000000000  0.0036180100000000   0.0082275400000000  0.2500000000000000  0.6099422999999999   0.5082275400000000  0.2500000000000000  0.8900577000000000   0.4917724600000000  0.7500000000000000  0.1099423000000000   0.9917724600000000  0.7500000000000000  0.3900577000000000   0.1010145000000000  0.2500000000000000  0.8188404600000000   0.3989855000000000  0.7500000000000000  0.3188404600000000   0.6010145000000000  0.2500000000000000  0.6811595400000000   0.8989855000000000  0.7500000000000000  0.1811595400000000   0.8657183900000001  0.7500000000000000  0.5712199499999999   0.1342816100000000  0.2500000000000000  0.4287800500000000   0.3657183900000000  0.7500000000000000  0.9287800500000000   0.6342816099999999  0.2500000000000000  0.0712199500000000vasp-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     6     2 0.000 0.000 0.000