# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c28605a-188e-4000-a9eb-fc1935f621e2/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 Ba4AgAuO6 / Cmcm (63) / materials id 556896](https://mdr.nims.go.jp/datasets/e5f36053-2225-43c0-8746-37329218360f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   8</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Ba Ag Au O   1.0    13.1967541900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7913677699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3856626199999997 Ba Ag Au O  16   4   4  24Direct   0.3545915300000000  0.5639348600000000  0.7500000000000000   0.3537396500000000  0.0000000000000000  0.5000000000000000   0.1454084700000000  0.9360651400000000  0.2500000000000000   0.1454084700000000  0.0639348600000000  0.7500000000000000   0.3545915300000000  0.4360651400000000  0.2500000000000000   0.1462603500000000  0.5000000000000000  0.0000000000000000   0.1462603500000000  0.5000000000000000  0.5000000000000000   0.3537396500000000  0.0000000000000000  0.0000000000000000   0.8545915300000000  0.0639348600000000  0.7500000000000000   0.8537396500000000  0.5000000000000000  0.5000000000000000   0.6454084700000000  0.4360651400000000  0.2500000000000000   0.6454084700000000  0.5639348600000000  0.7500000000000000   0.8545915300000000  0.9360651400000000  0.2500000000000000   0.6462603499999999  0.0000000000000000  0.0000000000000000   0.6462603499999999  0.0000000000000000  0.5000000000000000   0.8537396500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.4068398800000000  0.2500000000000000   0.0000000000000000  0.5931601200000001  0.7500000000000000   0.5000000000000000  0.9068398800000000  0.2500000000000000   0.5000000000000000  0.0931601200000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1587684200000000  0.4050627100000000  0.2500000000000000   0.3458729100000000  0.5000000000000000  0.5000000000000000   0.3412315800000000  0.9050627100000000  0.2500000000000000   0.0000000000000000  0.7307910500000000  0.3898375400000000   0.3458729100000000  0.5000000000000000  0.0000000000000000   0.1541270900000000  0.0000000000000000  0.0000000000000000   0.1587684200000000  0.5949372900000001  0.7500000000000000   0.3412315800000000  0.0949372900000000  0.7500000000000000   0.0000000000000000  0.7307910500000000  0.1101624600000000   0.1541270900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2692089500000000  0.6101624600000000   0.0000000000000000  0.2692089500000000  0.8898375400000000   0.6587684200000000  0.9050627100000000  0.2500000000000000   0.8458729100000000  0.0000000000000000  0.5000000000000000   0.8412315800000000  0.4050627100000000  0.2500000000000000   0.5000000000000000  0.2307910500000000  0.3898375400000000   0.8458729100000000  0.0000000000000000  0.0000000000000000   0.6541270900000000  0.5000000000000000  0.0000000000000000   0.6587684200000000  0.0949372900000000  0.7500000000000000   0.8412315800000000  0.5949372900000001  0.7500000000000000   0.5000000000000000  0.2307910500000000  0.1101624600000000   0.6541270900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7692089500000000  0.6101624600000000   0.5000000000000000  0.7692089500000000  0.8898375400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1     3     2 0.000 0.000 0.000