# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/56bdd2aa-b75b-400c-aefa-9d0ae38b0087/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 Na6Mg(SO4)4 / P2_1/c (14) / materials id 558427](https://mdr.nims.go.jp/datasets/6bfb55cf-d631-4719-ac25-33a2a3d2530f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</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 S O   1.0     9.8009750899999997    0.0000000000000000    0.0141517100000000     0.0000000000000000    9.1899842899999999    0.0000000000000000    -3.2752722099999998    0.0000000000000000    7.5030597099999996 Na Mg S O  12   2   8  32Direct   0.8888138200000000  0.8637997500000000  0.3174812000000000   0.4482265400000000  0.8485315700000000  0.0880712300000000   0.4482265400000000  0.6514684300000000  0.5880712299999999   0.5517734599999999  0.1514684300000000  0.9119287700000001   0.3117431200000000  0.9848363400000000  0.4666874800000000   0.8888138200000000  0.6362002500000000  0.8174812000000000   0.1111861800000000  0.1362002500000000  0.6825188000000000   0.6882568800000000  0.0151636600000000  0.5333125200000000   0.1111861800000000  0.3637997500000000  0.1825188000000000   0.3117431200000000  0.5151636600000000  0.9666874800000000   0.6882568800000000  0.4848363400000000  0.0333125200000000   0.5517734599999999  0.3485315700000000  0.4119287700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.8601488400000000  0.3058007800000000  0.7767255700000000   0.8601488400000000  0.1941992200000000  0.2767255700000000   0.6618484000000000  0.6474948100000000  0.3452431300000000   0.1398511600000000  0.6941992200000000  0.2232744300000000   0.3381516000000000  0.1474948100000000  0.1547568700000000   0.1398511600000000  0.8058007800000000  0.7232744300000000   0.3381516000000000  0.3525051900000000  0.6547568699999999   0.6618484000000000  0.8525051900000000  0.8452431300000001   0.5362643499999999  0.8963899100000000  0.6778711500000000   0.7099721999999999  0.2563820700000000  0.1814831000000000   0.5362643499999999  0.6036100900000000  0.1778711500000000   0.4637356500000000  0.3963899100000000  0.8221288500000000   0.3547643700000000  0.4168056600000000  0.4987730000000000   0.7099721999999999  0.2436179300000000  0.6814831000000000   0.8017577100000000  0.5939380599999999  0.3313236700000000   0.9040383500000000  0.1029411900000000  0.1561814900000000   0.0959616500000000  0.8970588100000000  0.8438185100000000   0.9040383500000000  0.3970588100000000  0.6561814900000000   0.0959616500000000  0.6029411900000000  0.3438185100000000   0.4637356500000000  0.1036100900000000  0.3221288500000000   0.1982422900000000  0.4060619400000000  0.6686763300000000   0.2900278000000000  0.7436179300000000  0.8185169000000000   0.9711431500000000  0.1848908500000000  0.8451231900000000   0.6452356299999999  0.5831943399999999  0.5012270000000000   0.6452356299999999  0.9168056600000000  0.0012270000000000   0.8017577100000000  0.9060619400000000  0.8313236700000000   0.8654862900000000  0.1031425600000000  0.4287165800000000   0.6688416100000000  0.6915445600000000  0.8590523999999999   0.8654862900000000  0.3968574400000000  0.9287165800000000   0.6688416100000000  0.8084554400000000  0.3590524000000000   0.3547643700000000  0.0831943400000000  0.9987730000000000   0.2900278000000000  0.7563820700000000  0.3185169000000000   0.1982422900000000  0.0939380600000000  0.1686763300000000   0.1345137100000000  0.8968574400000000  0.5712834200000000   0.3311583900000000  0.3084554400000000  0.1409476000000000   0.0288568500000000  0.8151091500000001  0.1548768100000000   0.0288568500000000  0.6848908499999999  0.6548768100000000   0.1345137100000000  0.6031425600000000  0.0712834200000000   0.9711431500000000  0.3151091500000000  0.3451231900000000   0.3311583900000000  0.1915445600000000  0.6409476000000001vasp-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     3 0.000 0.000 0.000