# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f240cda1-0c97-41ac-8d46-4674f31c908a/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 Na3MgC2BrO6 / Fd-3m (227) / materials id 646116](https://mdr.nims.go.jp/datasets/9bd68d82-44c9-4b75-94f9-3c66dba6333f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </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>  96</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 Na Mg C Br O   1.0    14.2515135900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2515135900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2515135900000001 Na Mg C Br O  48  16  32  16  96Direct   0.0000000000000000  0.0000000000000000  0.7406057300000000   0.7500000000000000  0.9906057300000000  0.7500000000000000   0.2500000000000000  0.0093942700000000  0.7500000000000000   0.7593942700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7593942700000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5093942700000000   0.5000000000000000  0.0000000000000000  0.7593942700000000   0.2500000000000000  0.7500000000000000  0.4906057300000000   0.5000000000000000  0.7406057300000000  0.5000000000000000   0.9906057300000000  0.7500000000000000  0.7500000000000000   0.0093942700000000  0.7500000000000000  0.2500000000000000   0.7406057300000000  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0.1295225600000000  0.4814153700000000vasp-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     1     1 0.000 0.000 0.000