# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1002f8e-e9de-46f2-84b7-78573332d09d/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 FeAsS / P2_1/c (14) / materials id 561511](https://mdr.nims.go.jp/datasets/d078b462-fc3d-4278-9e8e-1df847132174)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  48</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 381.209400     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 = 381.209400     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 Fe As S   1.0     5.6491790399999999    0.0000000000000000   -0.0106712800000000     0.0000000000000000    5.5805860699999998    0.0000000000000000    -2.1320744399999998    0.0000000000000000    5.2560083899999999 Fe As S   4   4   4Direct   0.2118538100000000  0.5091519099999999  0.7026183900000000   0.7881461900000000  0.4908480900000000  0.2973816100000000   0.7881461900000000  0.0091519100000000  0.7973816100000000   0.2118538100000000  0.9908480900000000  0.2026183900000000   0.6463705600000000  0.6327983800000000  0.8721566900000000   0.3536294400000000  0.1327983800000000  0.6278433100000000   0.6463705600000000  0.8672016200000000  0.3721566900000000   0.3536294400000000  0.3672016200000000  0.1278433100000000   0.8481091300000000  0.1335838000000000  0.1775531100000000   0.1518908700000000  0.6335838000000000  0.3224468900000000   0.8481091300000000  0.3664162000000000  0.6775531100000001   0.1518908700000000  0.8664162000000000  0.8224468900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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