# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe9a0943-c511-46c2-b9b4-e5690ea7e30e/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 Cs2TaAgS4 / Fddd (70) / materials id 15218](https://mdr.nims.go.jp/datasets/2bdaafd3-f8f3-4112-89b6-9ebfffeebe0c)

## 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>  16</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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ag Cs Ta   1.0     5.8770302100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0539739800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.3262013300000000 S Ag Cs Ta  32   8  16   8Direct   0.2815364100000000  0.4038994500000000  0.4454238300000000   0.2815364100000000  0.5961005500000001  0.5545761700000000   0.7184635900000000  0.4038994500000000  0.5545761700000000   0.7184635900000000  0.5961005500000001  0.4454238300000000   0.0315364100000000  0.1538994500000000  0.8045761700000000   0.4684635900000000  0.1538994500000000  0.6954238300000000   0.0315364100000000  0.3461005500000000  0.6954238300000000   0.4684635900000000  0.3461005500000000  0.8045761700000000   0.2815364100000000  0.9038994499999999  0.9454238300000000   0.2815364100000000  0.0961005500000000  0.0545761700000000   0.7184635900000000  0.9038994499999999  0.0545761700000000   0.7184635900000000  0.0961005500000000  0.9454238300000000   0.0315364100000000  0.6538994499999999  0.3045761700000000   0.4684635900000000  0.6538994499999999  0.1954238300000000   0.0315364100000000  0.8461005500000001  0.1954238300000000   0.4684635900000000  0.8461005500000001  0.3045761700000000   0.7815364100000000  0.4038994500000000  0.9454238300000000   0.7815364100000000  0.5961005500000001  0.0545761700000000   0.2184635900000000  0.4038994500000000  0.0545761700000000   0.2184635900000000  0.5961005500000001  0.9454238300000000   0.5315364100000000  0.1538994500000000  0.3045761700000000   0.9684635900000000  0.1538994500000000  0.1954238300000000   0.5315364100000000  0.3461005500000000  0.1954238300000000   0.9684635900000000  0.3461005500000000  0.3045761700000000   0.7815364100000000  0.9038994499999999  0.4454238300000000   0.7815364100000000  0.0961005500000000  0.5545761700000000   0.2184635900000000  0.9038994499999999  0.5545761700000000   0.2184635900000000  0.0961005500000000  0.4454238300000000   0.5315364100000000  0.6538994499999999  0.8045761700000000   0.9684635900000000  0.6538994499999999  0.6954238300000000   0.5315364100000000  0.8461005500000001  0.6954238300000000   0.9684635900000000  0.8461005500000001  0.8045761700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.8206328500000000   0.5000000000000000  0.5000000000000000  0.6793671500000000   0.7500000000000000  0.2500000000000000  0.4293671500000000   0.2500000000000000  0.2500000000000000  0.5706328500000000   0.0000000000000000  0.0000000000000000  0.3206328500000000   0.5000000000000000  0.0000000000000000  0.1793671500000000   0.7500000000000000  0.7500000000000000  0.9293671500000000   0.2500000000000000  0.7500000000000000  0.0706328500000000   0.5000000000000000  0.5000000000000000  0.3206328500000000   0.0000000000000000  0.5000000000000000  0.1793671500000000   0.2500000000000000  0.2500000000000000  0.9293671500000000   0.7500000000000000  0.2500000000000000  0.0706328500000000   0.5000000000000000  0.0000000000000000  0.8206328500000000   0.0000000000000000  0.0000000000000000  0.6793671500000000   0.2500000000000000  0.7500000000000000  0.4293671500000000   0.7500000000000000  0.7500000000000000  0.5706328500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  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