# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d716da56-eb32-49aa-b01f-873da71e0d2b/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 MgZn2H12(BrO)6 / Immm (71) / materials id 697121](https://mdr.nims.go.jp/datasets/23191f4a-a704-48d9-8492-cad74c56544a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Zn H Br O   1.0     7.5762253900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0407117299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7571861999999996 Mg Zn H Br O   2   4  24  12  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3493093200000000   0.5000000000000000  0.0000000000000000  0.6506906800000001   0.0000000000000000  0.5000000000000000  0.8493093200000000   0.0000000000000000  0.5000000000000000  0.1506906800000000   0.7708167400000000  0.6592978500000000  0.4272153900000000   0.2291832600000000  0.6592978500000000  0.5727846100000000   0.2291832600000000  0.3407021500000000  0.4272153900000000   0.7708167400000000  0.3407021500000000  0.5727846100000000   0.2291832600000000  0.3407021500000000  0.5727846100000000   0.7708167400000000  0.3407021500000000  0.4272153900000000   0.7708167400000000  0.6592978500000000  0.5727846100000000   0.2291832600000000  0.6592978500000000  0.4272153900000000   0.0000000000000000  0.0808240500000000  0.7571969400000000   0.0000000000000000  0.0808240500000000  0.2428030600000000   0.0000000000000000  0.9191759500000000  0.7571969400000000   0.0000000000000000  0.9191759500000000  0.2428030600000000   0.2708167400000000  0.1592978500000000  0.9272153900000000   0.7291832600000000  0.1592978500000000  0.0727846100000000   0.7291832600000000  0.8407021500000000  0.9272153900000000   0.2708167400000000  0.8407021500000000  0.0727846100000000   0.7291832600000000  0.8407021500000000  0.0727846100000000   0.2708167400000000  0.8407021500000000  0.9272153900000000   0.2708167400000000  0.1592978500000000  0.0727846100000000   0.7291832600000000  0.1592978500000000  0.9272153900000000   0.5000000000000000  0.5808240499999999  0.2571969400000000   0.5000000000000000  0.5808240499999999  0.7428030600000000   0.5000000000000000  0.4191759500000000  0.2571969400000000   0.5000000000000000  0.4191759500000000  0.7428030600000000   0.7421026300000000  0.0000000000000000  0.5000000000000000   0.2578973700000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8101786100000000  0.2143064800000000   0.5000000000000000  0.8101786100000000  0.7856935200000000   0.5000000000000000  0.1898213900000000  0.2143064800000000   0.5000000000000000  0.1898213900000000  0.7856935200000000   0.2421026300000000  0.5000000000000000  0.0000000000000000   0.7578973700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3101786100000000  0.7143064800000001   0.0000000000000000  0.3101786100000000  0.2856935200000000   0.0000000000000000  0.6898213900000000  0.7143064800000001   0.0000000000000000  0.6898213900000000  0.2856935200000000   0.6930487700000000  0.6464689500000000  0.5000000000000000   0.3069512300000000  0.6464689500000000  0.5000000000000000   0.3069512300000000  0.3535310500000000  0.5000000000000000   0.6930487700000000  0.3535310500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8091970800000000   0.0000000000000000  0.0000000000000000  0.1908029200000000   0.1930487700000000  0.1464689500000000  0.0000000000000000   0.8069512300000000  0.1464689500000000  0.0000000000000000   0.8069512300000000  0.8535310500000000  0.0000000000000000   0.1930487700000000  0.8535310500000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3091970800000000   0.5000000000000000  0.5000000000000000  0.6908029200000000vasp-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     2     2 0.000 0.000 0.000