# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7334b5ec-57dd-4265-9a1a-56d4cf0d56cc/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 AgPS3 / C2/m (12) / materials id 5470](https://mdr.nims.go.jp/datasets/88647322-6cde-4aeb-99f7-1a54dfafa07f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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 P S Ag   1.0    11.1303403400000001    0.0000000000000000    0.2276449500000000     0.0000000000000000    6.7231041500000002    0.0000000000000000    -4.3880077899999996    0.0000000000000000    5.3778837499999996 P S Ag   4  12   4Direct   0.6565968799999999  0.0000000000000000  0.7192675600000000   0.8434031200000001  0.5000000000000000  0.2807324400000000   0.1565968800000000  0.5000000000000000  0.7192675600000000   0.3434031200000000  0.0000000000000000  0.2807324400000000   0.7895958600000000  0.5000000000000000  0.9438895899999999   0.7104041400000001  0.0000000000000000  0.0561104100000000   0.5000000000000000  0.7677815800000000  0.5000000000000000   0.0000000000000000  0.7322184199999999  0.5000000000000000   0.1730459300000000  0.0000000000000000  0.3043495800000000   0.3269540700000000  0.5000000000000000  0.6956504200000000   0.2895958600000000  0.0000000000000000  0.9438895899999999   0.2104041400000000  0.5000000000000000  0.0561104100000000   0.0000000000000000  0.2677815800000000  0.5000000000000000   0.5000000000000000  0.2322184200000000  0.5000000000000000   0.6730459300000000  0.5000000000000000  0.3043495800000000   0.8269540700000000  0.0000000000000000  0.6956504200000000   0.0000000000000000  0.7192192500000000  0.0000000000000000   0.0000000000000000  0.2807807500000000  0.0000000000000000   0.5000000000000000  0.2192192500000000  0.0000000000000000   0.5000000000000000  0.7807807500000000  0.0000000000000000vasp-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     3     3 0.000 0.000 0.000