# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2977f4f0-1a27-47c5-b2a2-dc212698c895/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 Ag7AsS6 / P2_13 (198) / materials id 15077](https://mdr.nims.go.jp/datasets/deb1d115-5fb4-410a-a004-4c299beb9d5d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  28</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    10.3056305300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3056305300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3056305300000002 S As Ag  24   4  28Direct   0.8696847599999999  0.6236146300000001  0.1146174100000000   0.3696847600000000  0.8763853699999999  0.8853825900000000   0.1303152400000000  0.1236146300000000  0.3853825900000000   0.8763853699999999  0.8853825900000000  0.3696847600000000   0.3853825900000000  0.1303152400000000  0.1236146300000000   0.8853825900000000  0.3696847600000000  0.8763853699999999   0.6236146300000001  0.1146174100000000  0.8696847599999999   0.1146174100000000  0.8696847599999999  0.6236146300000001   0.1236146300000000  0.3853825900000000  0.1303152400000000   0.3763853700000000  0.6146174099999999  0.6303152400000001   0.6146174099999999  0.6303152400000001  0.3763853700000000   0.6303152400000001  0.3763853700000000  0.6146174099999999   0.2288751800000000  0.2711248200000000  0.7288751800000000   0.0371345400000000  0.0371345400000000  0.0371345400000000   0.2711248200000000  0.7288751800000000  0.2288751800000000   0.7711248200000000  0.7711248200000000  0.7711248200000000   0.6223021000000000  0.8776979000000000  0.1223021000000000   0.8776979000000000  0.1223021000000000  0.6223021000000000   0.1223021000000000  0.6223021000000000  0.8776979000000000   0.3776979000000000  0.3776979000000000  0.3776979000000000   0.9628654600000000  0.5371345400000000  0.4628654600000000   0.5371345400000000  0.4628654600000000  0.9628654600000000   0.4628654600000000  0.9628654600000000  0.5371345400000000   0.7288751800000000  0.2288751800000000  0.2711248200000000   0.4988716900000000  0.0011283100000000  0.9988716900000000   0.0011283100000000  0.9988716900000000  0.4988716900000000   0.9988716900000000  0.4988716900000000  0.0011283100000000   0.5011283100000000  0.5011283100000000  0.5011283100000000   0.6522845800000000  0.6748252200000000  0.9860227200000000   0.1522845800000000  0.8251747800000000  0.0139772800000000   0.3477154200000000  0.1748252200000000  0.5139772800000000   0.8251747800000000  0.0139772800000000  0.1522845800000000   0.5139772800000000  0.3477154200000000  0.1748252200000000   0.0139772800000000  0.1522845800000000  0.8251747800000000   0.6748252200000000  0.9860227200000000  0.6522845800000000   0.9860227200000000  0.6522845800000000  0.6748252200000000   0.1748252200000000  0.5139772800000000  0.3477154200000000   0.3251747800000000  0.4860227200000000  0.8477154200000000   0.4860227200000000  0.8477154200000000  0.3251747800000000   0.8477154200000000  0.3251747800000000  0.4860227200000000   0.7588752200000000  0.4688990800000000  0.2595677200000000   0.2588752200000000  0.0311009200000000  0.7404322800000001   0.2411247800000000  0.9688990800000000  0.2404322800000000   0.0311009200000000  0.7404322800000001  0.2588752200000000   0.2404322800000000  0.2411247800000000  0.9688990800000000   0.7404322800000001  0.2588752200000000  0.0311009200000000   0.4688990800000000  0.2595677200000000  0.7588752200000000   0.2595677200000000  0.7588752200000000  0.4688990800000000   0.9688990800000000  0.2404322800000000  0.2411247800000000   0.5311009200000000  0.7595677199999999  0.7411247800000000   0.7595677199999999  0.7411247800000000  0.5311009200000000   0.7411247800000000  0.5311009200000000  0.7595677199999999   0.0956788000000000  0.4043212000000000  0.5956788000000000   0.4043212000000000  0.5956788000000000  0.0956788000000000   0.5956788000000000  0.0956788000000000  0.4043212000000000   0.9043212000000000  0.9043212000000000  0.9043212000000000vasp-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