# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69bc04db-0313-48b0-85d6-6e0de8083dba/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 K2MnS2 / Ibam (72) / materials id 8713](https://mdr.nims.go.jp/datasets/24662935-4dbb-40c0-97c5-c08a5c973286)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S K Mn   1.0     6.8718198900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3682961400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5659527700000000 S K Mn   8   8   4Direct   0.3238152500000000  0.4038528800000000  0.0000000000000000   0.8238152500000000  0.0961471200000000  0.0000000000000000   0.1761847500000000  0.0961471200000000  0.5000000000000000   0.6761847500000000  0.4038528800000000  0.5000000000000000   0.8238152500000000  0.9038528800000000  0.5000000000000000   0.3238152500000000  0.5961471199999999  0.5000000000000000   0.6761847500000000  0.5961471199999999  0.0000000000000000   0.1761847500000000  0.9038528800000000  0.0000000000000000   0.8470157100000000  0.3519635600000000  0.0000000000000000   0.3470157100000000  0.1480364400000000  0.0000000000000000   0.6529842900000000  0.1480364400000000  0.5000000000000000   0.1529842900000000  0.3519635600000000  0.5000000000000000   0.3470157100000000  0.8519635600000000  0.5000000000000000   0.8470157100000000  0.6480364400000000  0.5000000000000000   0.1529842900000000  0.6480364400000000  0.0000000000000000   0.6529842900000000  0.8519635600000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000vasp-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     2     3 0.000 0.000 0.000