# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/498553b2-b1ec-4547-8626-b1f1fd9d3abc/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 ErAgSe2 / P2_12_12_1 (19) / materials id 4044](https://mdr.nims.go.jp/datasets/21362de3-0776-4d85-ae39-a6789da36e43)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Ag Er   1.0     4.1735588899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5893448299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4926692799999994 Se Ag Er   8   4   4Direct   0.7850410400000000  0.5026697500000000  0.5260786600000000   0.2850410400000000  0.9973302500000000  0.4739213400000000   0.2149589600000000  0.0026697500000000  0.9739213400000000   0.7149589599999999  0.4973302500000000  0.0260786600000000   0.7932610800000000  0.9132190000000000  0.7256325600000000   0.7067389200000000  0.0867810000000000  0.2256325600000000   0.2067389200000000  0.4132190000000000  0.7743674400000000   0.2932610800000000  0.5867810000000000  0.2743674400000000   0.5061970700000000  0.7088657600000000  0.8687235200000000   0.4938029300000000  0.2088657600000000  0.6312764799999999   0.0061970700000000  0.7911342400000000  0.1312764800000000   0.9938029300000000  0.2911342400000000  0.3687235200000000   0.2042523000000000  0.2944296900000000  0.1261355200000000   0.7042523000000001  0.2055703100000000  0.8738644799999999   0.7957476999999999  0.7944296900000000  0.3738644800000000   0.2957477000000000  0.7055703099999999  0.6261355200000001vasp-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     5     3     1 0.000 0.000 0.000