# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82e07c81-5534-498b-888c-1b6ee2e27b5d/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 CdAg2GeS4 / Pmn2_1 (31) / materials id 554105](https://mdr.nims.go.jp/datasets/f3e4fb9e-cbb0-47df-ac7d-476927dfaa9b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cd Ag Ge S   1.0     7.7346038400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9554111199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5749224499999999 Cd Ag Ge S   2   4   2   8Direct   0.0000000000000000  0.1436384900000000  0.0157224900000000   0.5000000000000000  0.8563615099999999  0.5157224899999999   0.2430520300000000  0.3244320600000000  0.4949553100000000   0.7569479700000000  0.3244320600000000  0.4949553100000000   0.7430520300000000  0.6755679400000000  0.9949553100000000   0.2569479700000000  0.6755679400000000  0.9949553100000000   0.5000000000000000  0.1737045500000000  0.0121228500000000   0.0000000000000000  0.8262954499999999  0.5121228500000000   0.0000000000000000  0.8162202800000000  0.1732459500000000   0.7669615599999999  0.6649585400000000  0.6209816000000000   0.0000000000000000  0.1257199100000000  0.6301348800000000   0.5000000000000000  0.1837797200000000  0.6732459500000000   0.7330384400000001  0.3350414600000000  0.1209816000000000   0.2330384400000000  0.6649585400000000  0.6209816000000000   0.5000000000000000  0.8742800900000001  0.1301348800000000   0.2669615600000000  0.3350414600000000  0.1209816000000000vasp-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     3     3     3 0.000 0.000 0.000