# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa9f1e24-5eb7-4d73-82e9-a92bf4f9526d/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 RbAg2(AsSe2)3 / P2_1/c (14) / materials id 570593](https://mdr.nims.go.jp/datasets/bedd9b4e-7104-4a1c-bf29-2c2d823362b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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/POSCAR-unitcell Rb Ag As Se   1.0     9.7875952700000006    0.0000000000000000    0.0234160500000000     0.0000000000000000    7.4407447099999997    0.0000000000000000    -9.6605517899999995    0.0000000000000000   17.1074014900000009 Rb Ag As Se   4   8  12  24Direct   0.1577637800000000  0.3337289500000000  0.6671294200000000   0.8422362200000000  0.6662710500000000  0.3328705800000000   0.1577637800000000  0.1662710500000000  0.1671294200000000   0.8422362200000000  0.8337289500000000  0.8328705800000000   0.4501004400000000  0.0240994000000000  0.4189106900000000   0.3452034400000000  0.0084021200000000  0.9943974400000000   0.6547965600000001  0.5084021200000000  0.5056025600000000   0.5498995600000001  0.9759006000000000  0.5810893100000001   0.5498995600000001  0.5240994000000000  0.0810893100000000   0.6547965600000001  0.9915978800000000  0.0056025600000000   0.3452034400000000  0.4915978800000000  0.4943974400000000   0.4501004400000000  0.4759006000000000  0.9189106900000000   0.9533150100000000  0.6371346600000001  0.1487080000000000   0.6531001800000000  0.1142693000000000  0.2247864400000000   0.2153668900000000  0.8989042500000000  0.5808112700000000   0.7846331100000000  0.3989042500000000  0.9191887300000000   0.0466849900000000  0.3628653400000000  0.8512919999999999   0.2153668900000000  0.6010957500000000  0.0808112700000000   0.9533150100000000  0.8628653400000000  0.6487080000000001   0.3468998200000000  0.6142693000000000  0.2752135600000000   0.7846331100000000  0.1010957500000000  0.4191887300000000   0.0466849900000000  0.1371346600000000  0.3512920000000000   0.6531001800000000  0.3857307000000000  0.7247864399999999   0.3468998200000000  0.8857307000000000  0.7752135600000000   0.4449210900000000  0.2658339900000000  0.6069847200000000   0.4449210900000000  0.2341660100000000  0.1069847200000000   0.1366382700000000  0.7009068300000000  0.7689241600000000   0.8633617300000000  0.2009068300000000  0.7310758399999999   0.4155599300000000  0.7764224300000000  0.1878143600000000   0.5844400700000000  0.2235775700000000  0.8121856400000000   0.7349354600000000  0.1789521300000000  0.5231671300000000   0.7289916500000000  0.7974480100000000  0.1315703000000000   0.4155599300000000  0.7235775700000000  0.6878143600000000   0.2710083500000000  0.2025519900000000  0.8684297000000000   0.2710083500000000  0.2974480100000000  0.3684297000000000   0.2650645400000000  0.6789521300000000  0.9768328700000000   0.7289916500000000  0.7025519900000000  0.6315702999999999   0.1366382700000000  0.7990931700000000  0.2689241600000000   0.0182910600000000  0.2861218500000000  0.4543212000000000   0.9817089400000000  0.7138781500000000  0.5456788000000000   0.0182910600000000  0.2138781500000000  0.9543212000000000   0.2650645400000000  0.8210478700000000  0.4768328700000000   0.5844400700000000  0.2764224300000000  0.3121856400000000   0.9817089400000000  0.7861218500000000  0.0456788000000000   0.7349354600000000  0.3210478700000000  0.0231671300000000   0.5550789100000000  0.7658339900000000  0.8930152800000000   0.8633617300000000  0.2990931700000000  0.2310758400000000   0.5550789100000000  0.7341660100000000  0.3930152800000000vasp-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     1 0.000 0.000 0.000