# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a41418c-6273-4272-8da1-ad587a8be245/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 MgH6(BrN)2 / Pnma (62) / materials id 697170](https://mdr.nims.go.jp/datasets/45638317-8611-458a-abe6-b3af6617c744)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 H Br N   1.0     5.8792226300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9057108899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7667775599999995 Mg H Br N   4  24   8   8Direct   0.5005970199999998  0.7500000000000000  0.4994461400000000   0.0005970200000000  0.7500000000000000  0.0005538600000000   0.4994029800000000  0.2500000000000000  0.5005538600000000   0.9994029800000001  0.2500000000000000  0.9994461400000000   0.2848649700000000  0.7500000000000000  0.7048220400000000   0.7848649700000000  0.7500000000000000  0.7951779600000000   0.7151350300000000  0.2500000000000000  0.2951779600000000   0.2151350300000000  0.2500000000000000  0.2048220400000000   0.1258430000000000  0.8531910600000000  0.6127014600000000   0.6258429999999999  0.6468089400000000  0.8872985400000000   0.8741570000000000  0.3531910600000000  0.3872985400000000   0.3741570000000000  0.1468089400000000  0.1127014600000000   0.8741570000000000  0.1468089400000000  0.3872985400000000   0.3741570000000000  0.3531910600000000  0.1127014600000000   0.1258430000000000  0.6468089400000000  0.6127014600000000   0.6258429999999999  0.8531910600000000  0.8872985400000000   0.9159689900000000  0.7500000000000000  0.3963748300000000   0.4159689900000000  0.7500000000000000  0.1036251700000000   0.0840310100000000  0.2500000000000000  0.6036251699999999   0.5840310100000000  0.2500000000000000  0.8963748300000000   0.7364781600000000  0.8531704700000000  0.3144594700000000   0.2364781600000000  0.6468295300000000  0.1855405300000000   0.2635218400000000  0.3531704700000000  0.6855405299999999   0.7635218400000000  0.1468295300000000  0.8144594700000000   0.2635218400000000  0.1468295300000000  0.6855405299999999   0.7635218400000000  0.3531704700000000  0.8144594700000000   0.7364781600000000  0.6468295300000000  0.3144594700000000   0.2364781600000000  0.8531704700000000  0.1855405300000000   0.2245852300000000  0.9970053000000000  0.8855604800000000   0.7245852300000000  0.5029947000000000  0.6144395200000000   0.7754147700000000  0.4970053000000000  0.1144395200000000   0.2754147700000000  0.0029947000000000  0.3855604800000000   0.7754147700000000  0.0029947000000000  0.1144395200000000   0.2754147700000000  0.4970053000000000  0.3855604800000000   0.2245852300000000  0.5029947000000000  0.8855604800000000   0.7245852300000000  0.9970053000000000  0.6144395200000000   0.2321489300000000  0.7500000000000000  0.6213894600000001   0.7321489299999999  0.7500000000000000  0.8786105399999999   0.7678510700000000  0.2500000000000000  0.3786105400000000   0.2678510700000000  0.2500000000000000  0.1213894600000000   0.7504404600000000  0.7500000000000000  0.3677785300000000   0.2504404600000000  0.7500000000000000  0.1322214700000000   0.2495595400000000  0.2500000000000000  0.6322214700000000   0.7495595400000000  0.2500000000000000  0.8677785300000000vasp-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     2     2 0.000 0.000 0.000