# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e3c4a19b-3347-46e6-a0c1-84ab09590774/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 MgH12(BrO6)2 / Pa-3 (205) / materials id 24006](https://mdr.nims.go.jp/datasets/3ee9ff52-1781-40e2-b083-c5ffdb09abc7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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>   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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 H O Mg Br   1.0    10.1206783700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1206783700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1206783700000003 H O Mg Br  48  48   4   8Direct   0.2527850200000000  0.0327278600000000  0.4260344800000000   0.7527850200000000  0.4672721400000000  0.5739655200000000   0.7472149800000000  0.5327278600000001  0.0739655200000000   0.4672721400000000  0.5739655200000000  0.7527850200000000   0.0739655200000000  0.7472149800000000  0.5327278600000001   0.5739655200000000  0.7527850200000000  0.4672721400000000   0.0327278600000000  0.4260344800000000  0.2527850200000000   0.4260344800000000  0.2527850200000000  0.0327278600000000   0.5327278600000001  0.0739655200000000  0.7472149800000000   0.9672721399999999  0.9260344800000000  0.2472149800000000   0.9260344800000000  0.2472149800000000  0.9672721399999999   0.2472149800000000  0.9672721399999999  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0.1471739600000000  0.3414489100000000   0.4547405500000000  0.0381926600000000  0.6973407300000001   0.6973407300000001  0.0452594500000000  0.5381926600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2399432400000000  0.7399432400000000  0.7600567600000000   0.7600567600000000  0.2399432400000000  0.7399432400000000   0.7399432400000000  0.7600567600000000  0.2399432400000000   0.2600567600000000  0.2600567600000000  0.2600567600000000   0.7399432400000000  0.7399432400000000  0.7399432400000000   0.7600567600000000  0.2600567600000000  0.2399432400000000   0.2399432400000000  0.7600567600000000  0.2600567600000000   0.2600567600000000  0.2399432400000000  0.7600567600000000vasp-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