# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0df4f1a2-e2cb-453d-b7d2-97aaa0c4d5f4/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 In2Ag2GeS6 / Cc (9) / materials id 560386](https://mdr.nims.go.jp/datasets/d33544f8-b80c-4ee3-bb31-7212c72030de)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 = 403.382200     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 In Ag Ge S   1.0    12.1520824500000000    0.0000000000000000   -0.0336946600000000     0.0000000000000000    7.1238410600000002    0.0000000000000000    -4.0975213200000002    0.0000000000000000   11.4049326799999999 In Ag Ge S   8   8   4  24Direct   0.9185605200000000  0.3990935100000000  0.5607447800000001   0.7360908500000001  0.4320084100000000  0.7569613200000000   0.7360908500000001  0.5679915900000000  0.2569613200000000   0.9185605200000000  0.6009064900000001  0.0607447800000000   0.4185605200000000  0.8990935100000000  0.5607447800000001   0.2360908500000000  0.9320084100000000  0.7569613200000000   0.2360908500000000  0.0679915900000000  0.2569613200000000   0.4185605200000000  0.1009064900000000  0.0607447800000000   0.3950942300000000  0.4046576500000000  0.7532723100000001   0.0984243400000000  0.7184742200000001  0.4135468400000000   0.0984243400000000  0.2815257800000000  0.9135468400000000   0.3950942300000000  0.5953423500000000  0.2532723100000000   0.8950942300000000  0.9046576500000000  0.7532723100000001   0.5984243400000000  0.2184742200000000  0.4135468400000000   0.5984243400000000  0.7815257799999999  0.9135468400000000   0.8950942300000000  0.0953423500000000  0.2532723100000000   0.1693979700000000  0.7628625200000000  0.9997105400000000   0.1693979700000000  0.2371374800000000  0.4997105400000000   0.6693979700000000  0.2628625200000000  0.9997105400000000   0.6693979700000000  0.7371374800000000  0.4997105400000000   0.7874362699999999  0.7311978100000001  0.8701331900000000   0.8606847300000000  0.7403483200000001  0.5492900900000000   0.9083529700000000  0.2546956400000000  0.7436177400000000   0.0927717100000000  0.7333437300000001  0.8078549600000000   0.1225364800000000  0.4884648500000000  0.5812818399999999   0.1225364800000000  0.5115351500000000  0.0812818400000000   0.8606847300000000  0.2596516800000000  0.0492900900000000   0.0927717100000000  0.2666562700000000  0.3078549600000000   0.9083529700000000  0.7453043600000000  0.2436177400000000   0.7874362699999999  0.2688021900000000  0.3701331900000000   0.5901499200000000  0.4943142500000000  0.5563864100000000   0.5901499200000000  0.5056857500000000  0.0563864100000000   0.2874362700000000  0.2311978100000000  0.8701331900000000   0.3606847300000000  0.2403483200000000  0.5492900900000000   0.4083529700000000  0.7546956400000000  0.7436177400000000   0.5927717100000001  0.2333437300000000  0.8078549600000000   0.6225364799999999  0.9884648500000000  0.5812818399999999   0.6225364799999999  0.0115351500000000  0.0812818400000000   0.3606847300000000  0.7596516799999999  0.0492900900000000   0.5927717100000001  0.7666562700000000  0.3078549600000000   0.4083529700000000  0.2453043600000000  0.2436177400000000   0.2874362700000000  0.7688021899999999  0.3701331900000000   0.0901499200000000  0.9943142500000000  0.5563864100000000   0.0901499200000000  0.0056857500000000  0.0563864100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2 0.000 0.000 0.000