# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59e9f9c6-d6aa-430f-a565-9919d8ea3621/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 CoAsS / P2_13 (198) / materials id 16363](https://mdr.nims.go.jp/datasets/13ea92fc-909c-4741-94f3-239fac31f885)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 Co As   1.0     5.4921804500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4921804500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4921804500000002 S Co As   4   4   4Direct   0.3802315200000000  0.1197684800000000  0.8802315200000000   0.8802315200000000  0.3802315200000000  0.1197684800000000   0.1197684800000000  0.8802315200000000  0.3802315200000000   0.6197684800000001  0.6197684800000001  0.6197684800000001   0.5088945899999999  0.4911054100000000  0.9911054100000000   0.4911054100000000  0.9911054100000000  0.5088945899999999   0.0088945900000000  0.0088945900000000  0.0088945900000000   0.9911054100000000  0.5088945899999999  0.4911054100000000   0.6224220400000000  0.8775779600000000  0.1224220400000000   0.1224220400000000  0.6224220400000000  0.8775779600000000   0.3775779600000000  0.3775779600000000  0.3775779600000000   0.8775779600000000  0.1224220400000000  0.6224220400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     4     4     4 0.000 0.000 0.000