# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4dd7063-0931-4eea-965c-e7ec86c7cf5c/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 AsS / P2_1/c (14) / materials id 556328](https://mdr.nims.go.jp/datasets/43cdf0aa-7e52-406c-9f2e-330f6aff072c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</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 = 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/POSCAR-unitcell As S   1.0     9.8361863899999999    0.0000000000000000    0.0142579900000000     0.0000000000000000    9.3236172800000006    0.0000000000000000    -1.1254473800000000    0.0000000000000000    8.2293084299999997 As S  16  16Direct   0.8194946600000000  0.1391603800000000  0.0339169700000000   0.8726007800000000  0.6499873400000000  0.8464889700000000   0.8726007800000000  0.8500126600000000  0.3464889700000000   0.3556273900000000  0.3334247300000000  0.3338443800000000   0.5778227800000000  0.4558204200000000  0.8283156200000000   0.5778227800000000  0.0441795800000000  0.3283156200000000   0.1273992200000000  0.1499873400000000  0.6535110300000000   0.1805053400000000  0.8608396200000000  0.9660830300000000   0.6443726100000000  0.8334247299999999  0.1661556200000000   0.1273992200000000  0.3500126600000000  0.1535110300000000   0.8194946600000000  0.3608396200000000  0.5339169699999999   0.4221772200000000  0.9558204200000000  0.6716843800000001   0.6443726100000000  0.6665752700000001  0.6661556200000001   0.1805053400000000  0.6391603800000000  0.4660830300000000   0.3556273900000000  0.1665752700000000  0.8338443799999999   0.4221772200000000  0.5441795800000000  0.1716843800000000   0.7569971400000000  0.5229574100000001  0.0190562800000000   0.6924768700000000  0.5584257000000000  0.4441041900000000   0.0251461400000000  0.5216113800000000  0.2857597400000000   0.9748538600000000  0.0216113800000000  0.2142402600000000   0.3075231300000000  0.0584257000000000  0.0558958100000000   0.6924768700000000  0.9415743000000000  0.9441041900000000   0.3359723400000000  0.7258106600000001  0.3088520600000000   0.2430028600000000  0.4770425900000000  0.9809437200000000   0.7569971400000000  0.9770425900000000  0.5190562800000000   0.3359723400000000  0.7741893399999999  0.8088520600000000   0.9748538600000000  0.4783886200000000  0.7142402600000000   0.0251461400000000  0.9783886200000000  0.7857597400000000   0.2430028600000000  0.0229574100000000  0.4809437200000000   0.3075231300000000  0.4415743000000000  0.5558958100000000   0.6640276600000000  0.2741893400000000  0.6911479400000000   0.6640276600000000  0.2258106600000000  0.1911479400000000vasp-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     2     2     2 0.000 0.000 0.000