# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4b566bb-94e1-4338-a31a-0971f126e15a/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 Ag3AsS3 / R3c (161) / materials id 4431](https://mdr.nims.go.jp/datasets/a835f9c1-709e-4699-91b4-e271943c7c68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 S As Ag   1.0    10.6033842499999995    0.0000000000000000    0.0000000000000000    -5.3016921300000002    9.1828001399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7109585599999999 S As Ag  18   6  18Direct   0.2157910800000000  0.1201490000000000  0.8799510500000000   0.9043579100000000  0.7842089200000000  0.8799510500000000   0.8824577500000000  0.4289754200000000  0.7132843799999999   0.8798509999999999  0.0956420900000000  0.8799510500000000   0.5465176700000001  0.1175422500000000  0.7132843799999999   0.5710245800000000  0.4534823300000000  0.7132843799999999   0.8824577500000000  0.4534823300000000  0.2132843800000000   0.5710245800000000  0.1175422500000000  0.2132843800000000   0.5491244199999998  0.7623087500000000  0.0466177100000000   0.5465176700000001  0.4289754200000000  0.2132843800000000   0.2131843400000000  0.4508755800000000  0.0466177100000000   0.2376912500000000  0.7868156600000000  0.0466177100000000   0.5491244199999998  0.7868156600000000  0.5466177100000000   0.2376912500000000  0.4508755800000000  0.5466177100000000   0.2157910800000000  0.0956420900000000  0.3799510500000000   0.2131843400000000  0.7623087500000000  0.5466177100000000   0.8798509999999999  0.7842089200000000  0.3799510500000000   0.9043579100000000  0.1201490000000000  0.3799510500000000   0.6666666700000000  0.3333333300000000  0.3451152400000000   0.6666666700000000  0.3333333300000000  0.8451152399999999   0.3333333300000000  0.6666666700000000  0.6784485700000000   0.3333333300000000  0.6666666700000000  0.1784485700000000   0.0000000000000000  0.0000000000000000  0.0117819100000000   0.0000000000000000  0.0000000000000000  0.5117819100000001   0.3691692700000000  0.4092712700000000  0.8764883200000000   0.0401019900000000  0.6308307300000000  0.8764883200000000   0.5907287299999999  0.9598980100000000  0.8764883200000000   0.7025026100000000  0.6265646700000000  0.0431549900000000   0.3734353300000000  0.0759379300000000  0.0431549900000000   0.9240620700000000  0.2974973900000000  0.0431549900000000   0.0358359400000000  0.7426045999999999  0.2098216600000000   0.7067686600000000  0.9641640600000000  0.2098216600000000   0.2573954000000000  0.2932313400000000  0.2098216600000000   0.3691692700000000  0.9598980100000000  0.3764883200000000   0.0401019900000000  0.4092712700000000  0.3764883200000000   0.5907287299999999  0.6308307300000000  0.3764883200000000   0.7025026100000000  0.0759379300000000  0.5431549900000000   0.3734353300000000  0.2974973900000000  0.5431549900000000   0.9240620700000000  0.6265646700000000  0.5431549900000000   0.0358359400000000  0.2932313400000000  0.7098216600000000   0.7067686600000000  0.7426045999999999  0.7098216600000000   0.2573954000000000  0.9641640600000000  0.7098216600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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