# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3016b88b-0ccc-4c94-a829-b2b3ebc5269e/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 Rb2NbAgS4 / Fddd (70) / materials id 14636](https://mdr.nims.go.jp/datasets/fbc800a0-c666-471e-aad8-a9ed76ef52bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 S Rb Nb Ag   1.0     5.8427290200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5321643700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.3933028599999986 S Rb Nb Ag  32  16   8   8Direct   0.7795547400000000  0.6006983699999999  0.5568147600000000   0.7795547400000000  0.3993016300000000  0.4431852400000000   0.2204452600000000  0.6006983699999999  0.4431852400000000   0.2204452600000000  0.3993016300000000  0.5568147600000000   0.4704452600000000  0.6493016300000001  0.6931852400000000   0.0295547400000000  0.8506983700000000  0.6931852400000000   0.0295547400000000  0.6493016300000001  0.8068147600000000   0.4704452600000000  0.8506983700000000  0.8068147600000000   0.7795547400000000  0.1006983700000000  0.0568147600000000   0.7795547400000000  0.8993016300000000  0.9431852400000000   0.2204452600000000  0.1006983700000000  0.9431852400000000   0.2204452600000000  0.8993016300000000  0.0568147600000000   0.4704452600000000  0.1493016300000000  0.1931852400000000   0.0295547400000000  0.3506983700000000  0.1931852400000000   0.0295547400000000  0.1493016300000000  0.3068147600000000   0.4704452600000000  0.3506983700000000  0.3068147600000000   0.2795547400000000  0.6006983699999999  0.0568147600000000   0.2795547400000000  0.3993016300000000  0.9431852400000000   0.7204452600000000  0.6006983699999999  0.9431852400000000   0.7204452600000000  0.3993016300000000  0.0568147600000000   0.9704452600000000  0.6493016300000001  0.1931852400000000   0.5295547400000000  0.8506983700000000  0.1931852400000000   0.5295547400000000  0.6493016300000001  0.3068147600000000   0.9704452600000000  0.8506983700000000  0.3068147600000000   0.2795547400000000  0.1006983700000000  0.5568147600000000   0.2795547400000000  0.8993016300000000  0.4431852400000000   0.7204452600000000  0.1006983700000000  0.4431852400000000   0.7204452600000000  0.8993016300000000  0.5568147600000000   0.9704452600000000  0.1493016300000000  0.6931852400000000   0.5295547400000000  0.3506983700000000  0.6931852400000000   0.5295547400000000  0.1493016300000000  0.8068147600000000   0.9704452600000000  0.3506983700000000  0.8068147600000000   0.7500000000000000  0.7500000000000000  0.4300799200000000   0.5000000000000000  0.5000000000000000  0.8199200799999999   0.2500000000000000  0.7500000000000000  0.5699200799999999   0.0000000000000000  0.5000000000000000  0.6800799200000001   0.7500000000000000  0.2500000000000000  0.9300799200000001   0.5000000000000000  0.0000000000000000  0.3199200800000000   0.2500000000000000  0.2500000000000000  0.0699200800000000   0.0000000000000000  0.0000000000000000  0.1800799200000000   0.2500000000000000  0.7500000000000000  0.9300799200000001   0.0000000000000000  0.5000000000000000  0.3199200800000000   0.7500000000000000  0.7500000000000000  0.0699200800000000   0.5000000000000000  0.5000000000000000  0.1800799200000000   0.2500000000000000  0.2500000000000000  0.4300799200000000   0.0000000000000000  0.0000000000000000  0.8199200799999999   0.7500000000000000  0.2500000000000000  0.5699200799999999   0.5000000000000000  0.0000000000000000  0.6800799200000001   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     3     1     1 0.000 0.000 0.000