# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ea40619-c197-4281-9806-b2d4b81d43eb/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 Na6Mg2C4SO16 / Fd-3 (203) / materials id 6892](https://mdr.nims.go.jp/datasets/6290b4fe-2167-47c7-a38a-1e8b11055a24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c> 128</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 C O Na Mg S   1.0    13.8976528399999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8976528399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8976528399999992 C O Na Mg S  32 128  48  16   8Direct   0.6571651600000000  0.6571651600000000  0.3428348400000000   0.9071651600000000  0.5928348400000000  0.5928348400000000   0.9071651600000000  0.4071651600000000  0.4071651600000000   0.0928348400000000  0.4071651600000000  0.5928348400000000   0.0928348400000000  0.5928348400000000  0.4071651600000000   0.8428348400000000  0.6571651600000000  0.1571651600000000   0.8428348400000000  0.8428348400000000  0.3428348400000000   0.6571651600000000  0.8428348400000000  0.1571651600000000   0.6571651600000000  0.1571651600000000  0.8428348400000000   0.9071651600000000  0.0928348400000000  0.0928348400000000   0.9071651600000000  0.9071651600000000  0.9071651600000000   0.0928348400000000  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ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000