# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fa04646-255d-495e-8c7a-758885e6e08b/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 Ba2Mg3H10 / C2/m (12) / materials id 733604](https://mdr.nims.go.jp/datasets/fd5147fd-ef14-4b89-8b4d-52c835e3ee91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Ba Mg H   1.0    17.7973543700000008    0.0000000000000000    0.0725071700000000     0.0000000000000000    5.7950700099999999    0.0000000000000000    -2.9134493699999999    0.0000000000000000    7.1845915900000001 Ba Mg H   8  12  40Direct   0.2839440500000000  0.0000000000000000  0.6933667500000000   0.2160559500000000  0.5000000000000000  0.3066332500000000   0.3849993500000000  0.0000000000000000  0.2762081100000000   0.1150006500000000  0.5000000000000000  0.7237918900000000   0.7839440500000000  0.5000000000000000  0.6933667500000000   0.7160559500000000  0.0000000000000000  0.3066332500000000   0.8849993500000000  0.5000000000000000  0.2762081100000000   0.6150006500000000  0.0000000000000000  0.7237918900000000   0.0730984400000000  0.0000000000000000  0.4435749900000000   0.4269015600000000  0.5000000000000000  0.5564250100000000   0.1727682800000000  0.0000000000000000  0.0138884100000000   0.3272317200000000  0.5000000000000000  0.9861115900000000   0.5000000000000000  0.7558150000000000  0.0000000000000000   0.5000000000000000  0.2441850000000000  0.0000000000000000   0.5730984400000000  0.5000000000000000  0.4435749900000000   0.9269015600000000  0.0000000000000000  0.5564250100000000   0.6727682800000000  0.5000000000000000  0.0138884100000000   0.8272317200000000  0.0000000000000000  0.9861115900000000   0.0000000000000000  0.2558150000000000  0.0000000000000000   0.0000000000000000  0.7441850000000000  0.0000000000000000   0.1105662900000000  0.2659234300000000  0.0195708600000000   0.1105662900000000  0.7340765700000000  0.0195708600000000   0.3894337100000000  0.2340765700000000  0.9804291400000000   0.3894337100000000  0.7659234300000000  0.9804291400000000   0.1512433800000000  0.2384396200000000  0.4855524600000000   0.1512433800000000  0.7615603800000000  0.4855524600000000   0.3487566200000000  0.2615603800000000  0.5144475399999999   0.3487566200000000  0.7384396200000001  0.5144475399999999   0.0212544500000000  0.0000000000000000  0.1756287700000000   0.4787455500000000  0.5000000000000000  0.8243712300000000   0.1337557300000000  0.0000000000000000  0.7429698100000000   0.3662442700000000  0.5000000000000000  0.2570301900000000   0.2331705900000000  0.0000000000000000  0.2795832800000000   0.2668294100000000  0.5000000000000000  0.7204167200000000   0.0231691900000000  0.5000000000000000  0.1865274700000000   0.4768308100000000  0.0000000000000000  0.8134725300000000   0.5000000000000000  0.7231250100000000  0.5000000000000000   0.5000000000000000  0.2768749900000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.6105662900000000  0.7659234300000000  0.0195708600000000   0.6105662900000000  0.2340765700000000  0.0195708600000000   0.8894337100000000  0.7340765700000000  0.9804291400000000   0.8894337100000000  0.2659234300000000  0.9804291400000000   0.6512433799999999  0.7384396200000001  0.4855524600000000   0.6512433799999999  0.2615603800000000  0.4855524600000000   0.8487566200000000  0.7615603800000000  0.5144475399999999   0.8487566200000000  0.2384396200000000  0.5144475399999999   0.5212544500000000  0.5000000000000000  0.1756287700000000   0.9787455500000000  0.0000000000000000  0.8243712300000000   0.6337557300000001  0.5000000000000000  0.7429698100000000   0.8662442700000000  0.0000000000000000  0.2570301900000000   0.7331705900000001  0.5000000000000000  0.2795832800000000   0.7668294099999999  0.0000000000000000  0.7204167200000000   0.5231691900000000  0.0000000000000000  0.1865274700000000   0.9768308100000000  0.5000000000000000  0.8134725300000000   0.0000000000000000  0.2231250100000000  0.5000000000000000   0.0000000000000000  0.7768749900000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000vasp-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     1     3     3 0.000 0.000 0.000