# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ada537c7-1f1d-4118-8999-f496eba9761a/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 Ba2Mg(BO3)2 / R-3m (166) / materials id 9259](https://mdr.nims.go.jp/datasets/65507043-9c21-497c-9d3e-a76edf67d4f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</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 = 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 Mg Ba   1.0     5.3568170000000004    0.0000000000000000    0.0000000000000000    -2.6784084899999998    4.6391396000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4195459399999990 B O Mg Ba   6  18   3   6Direct   0.3333333300000000  0.6666666700000000  0.2558066200000000   0.3333333300000000  0.6666666700000000  0.0775267200000000   0.0000000000000000  0.0000000000000000  0.5891399500000001   0.0000000000000000  0.0000000000000000  0.4108600500000000   0.6666666700000000  0.3333333300000000  0.9224732800000000   0.6666666700000000  0.3333333300000000  0.7441933800000000   0.6334809500000000  0.8167404800000000  0.0765739700000000   0.1832595200000000  0.8167404800000000  0.0765739700000000   0.1832595200000000  0.3665190500000000  0.0765739700000000   0.4834071400000000  0.9668142900000000  0.2567593600000000   0.4834071400000000  0.5165928600000000  0.2567593600000000   0.0331857100000000  0.5165928600000000  0.2567593600000000   0.3001476200000000  0.1500738100000000  0.4099073000000000   0.8499261900000000  0.1500738100000000  0.4099073000000000   0.8499261900000000  0.6998523800000001  0.4099073000000000   0.1500738100000000  0.3001476200000000  0.5900927000000000   0.1500738100000000  0.8499261900000000  0.5900927000000000   0.6998523800000001  0.8499261900000000  0.5900927000000000   0.9668142900000000  0.4834071400000000  0.7432406400000000   0.5165928600000000  0.4834071400000000  0.7432406400000000   0.5165928600000000  0.0331857100000000  0.7432406400000000   0.8167404800000000  0.6334809500000000  0.9234260300000000   0.8167404800000000  0.1832595200000000  0.9234260300000000   0.3665190500000000  0.1832595200000000  0.9234260300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2233912900000000   0.6666666700000000  0.3333333300000000  0.1099420400000000   0.6666666700000000  0.3333333300000000  0.5567246299999999   0.3333333300000000  0.6666666700000000  0.4432753700000000   0.3333333300000000  0.6666666700000000  0.8900579600000000   0.0000000000000000  0.0000000000000000  0.7766087100000000vasp-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     4     4     1 0.000 0.000 0.000