# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fe450f4-c79f-41b3-a924-456aa17adc46/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 K2MoS4 / Pnma (62) / materials id 17980](https://mdr.nims.go.jp/datasets/40ac4c39-35fc-424c-bfb6-c55d369157e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 Mo   1.0     9.3819693599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7745915400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0379736899999994 S K Mo  16   8   4Direct   0.7825766199999999  0.2500000000000000  0.1100944400000000   0.2174233800000000  0.7500000000000000  0.8899055600000000   0.2825766200000000  0.2500000000000000  0.3899055600000000   0.7174233800000001  0.7500000000000000  0.6100944400000000   0.1492810900000000  0.0083898600000000  0.1409658000000000   0.8507189100000000  0.5083898600000001  0.8590342000000000   0.6492810900000000  0.4916101400000000  0.3590342000000000   0.3507189100000000  0.9916101400000000  0.6409658000000000   0.8507189100000000  0.9916101400000000  0.8590342000000000   0.1492810900000000  0.4916101400000000  0.1409658000000000   0.3507189100000000  0.5083898600000001  0.6409658000000000   0.6492810900000000  0.0083898600000000  0.3590342000000000   0.9794004600000000  0.7500000000000000  0.3889004200000000   0.0205995400000000  0.2500000000000000  0.6110995800000000   0.4794004600000000  0.7500000000000000  0.1110995800000000   0.5205995400000001  0.2500000000000000  0.8889004200000000   0.0449694600000000  0.7500000000000000  0.6607814400000001   0.9550305400000000  0.2500000000000000  0.3392185600000000   0.5449694600000000  0.7500000000000000  0.8392185599999999   0.4550305400000000  0.2500000000000000  0.1607814400000000   0.1573879800000000  0.2500000000000000  0.8885005400000000   0.8426120200000000  0.7500000000000000  0.1114994600000000   0.6573879800000000  0.2500000000000000  0.6114994600000000   0.3426120200000000  0.7500000000000000  0.3885005400000000   0.7513729500000000  0.7500000000000000  0.4305570300000000   0.2486270500000000  0.2500000000000000  0.5694429700000000   0.2513729500000000  0.7500000000000000  0.0694429700000000   0.7486270500000001  0.2500000000000000  0.9305570300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2 0.000 0.000 0.000