# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac232fee-c69f-4b85-b5dd-e2149965697a/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 Na6MnS4 / P6_3mc (186) / materials id 5055](https://mdr.nims.go.jp/datasets/101174da-1745-4f5c-a428-1c298f46f0ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 S Mn   1.0     8.8685622599999991    0.0000000000000000    0.0000000000000000    -4.4342811299999996    7.6804002100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7532449999999997 Na S Mn  12   8   2Direct   0.5299412999999999  0.0598825800000000  0.3623474700000000   0.4700587000000000  0.5299412999999999  0.8623474700000000   0.1392360600000000  0.8607639400000000  0.5430856300000000   0.2784721300000000  0.1392360600000000  0.0430856300000000   0.8607639400000000  0.7215278700000001  0.0430856300000000   0.1392360600000000  0.2784721300000000  0.5430856300000000   0.7215278700000001  0.8607639400000000  0.5430856300000000   0.8607639400000000  0.1392360600000000  0.0430856300000000   0.5299412999999999  0.4700587000000000  0.3623474700000000   0.9401174200000000  0.4700587000000000  0.3623474700000000   0.4700587000000000  0.9401174200000000  0.8623474700000000   0.0598825800000000  0.5299412999999999  0.8623474700000000   0.1971469800000000  0.3942939700000000  0.1491177000000000   0.6057060300000000  0.8028530200000000  0.1491177000000000   0.3333333300000000  0.6666666700000000  0.5748671400000001   0.6666666700000000  0.3333333300000000  0.0748671400000000   0.1971469800000000  0.8028530200000000  0.1491177000000000   0.8028530200000000  0.1971469800000000  0.6491177000000000   0.8028530200000000  0.6057060300000000  0.6491177000000000   0.3942939700000000  0.1971469800000000  0.6491177000000000   0.6666666700000000  0.3333333300000000  0.7489804600000001   0.3333333300000000  0.6666666700000000  0.2489804600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     3     3     3 0.000 0.000 0.000