# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e983e56f-6ad3-4f7e-8150-c9deb2e57e58/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 Cs2NbAgS4 / Fddd (70) / materials id 623028](https://mdr.nims.go.jp/datasets/317a4e3c-429b-41a1-b26f-ee58fb40a4a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>    <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 = 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 Cs Nb Ag S   1.0     5.8591803899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0632436900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.3051333999999990 Cs Nb Ag S  16   8   8  32Direct   0.0000000000000000  0.5000000000000000  0.6793507999999999   0.5000000000000000  0.5000000000000000  0.8206492000000000   0.2500000000000000  0.7500000000000000  0.5706492000000001   0.7500000000000000  0.7500000000000000  0.4293508000000000   0.0000000000000000  0.0000000000000000  0.1793508000000000   0.5000000000000000  0.0000000000000000  0.3206492000000000   0.2500000000000000  0.2500000000000000  0.0706492000000000   0.7500000000000000  0.2500000000000000  0.9293508000000000   0.5000000000000000  0.5000000000000000  0.1793508000000000   0.0000000000000000  0.5000000000000000  0.3206492000000000   0.7500000000000000  0.7500000000000000  0.0706492000000000   0.2500000000000000  0.7500000000000000  0.9293508000000000   0.5000000000000000  0.0000000000000000  0.6793507999999999   0.0000000000000000  0.0000000000000000  0.8206492000000000   0.7500000000000000  0.2500000000000000  0.5706492000000001   0.2500000000000000  0.2500000000000000  0.4293508000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   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  0.7500000000000000   0.2205710900000000  0.5964647599999999  0.4452618000000000   0.0294289100000000  0.8464647600000000  0.6952617999999999   0.4705710900000000  0.8464647600000000  0.8047382000000000   0.4705710900000000  0.6535352400000001  0.6952617999999999   0.7794289100000000  0.5964647599999999  0.5547382000000001   0.7794289100000000  0.4035352400000000  0.4452618000000000   0.0294289100000000  0.6535352400000001  0.8047382000000000   0.2205710900000000  0.4035352400000000  0.5547382000000001   0.2205710900000000  0.0964647600000000  0.9452618000000000   0.0294289100000000  0.3464647600000000  0.1952618000000000   0.4705710900000000  0.3464647600000000  0.3047382000000000   0.4705710900000000  0.1535352400000000  0.1952618000000000   0.7794289100000000  0.0964647600000000  0.0547382000000000   0.7794289100000000  0.9035352400000000  0.9452618000000000   0.0294289100000000  0.1535352400000000  0.3047382000000000   0.2205710900000000  0.9035352400000000  0.0547382000000000   0.7205710900000000  0.5964647599999999  0.9452618000000000   0.5294289100000000  0.8464647600000000  0.1952618000000000   0.9705710900000000  0.8464647600000000  0.3047382000000000   0.9705710900000000  0.6535352400000001  0.1952618000000000   0.2794289100000000  0.5964647599999999  0.0547382000000000   0.2794289100000000  0.4035352400000000  0.9452618000000000   0.5294289100000000  0.6535352400000001  0.3047382000000000   0.7205710900000000  0.4035352400000000  0.0547382000000000   0.7205710900000000  0.0964647600000000  0.4452618000000000   0.5294289100000000  0.3464647600000000  0.6952617999999999   0.9705710900000000  0.3464647600000000  0.8047382000000000   0.9705710900000000  0.1535352400000000  0.6952617999999999   0.2794289100000000  0.0964647600000000  0.5547382000000001   0.2794289100000000  0.9035352400000000  0.4452618000000000   0.5294289100000000  0.1535352400000000  0.8047382000000000   0.7205710900000000  0.9035352400000000  0.5547382000000001vasp-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