# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c3596f0d-f564-4e47-912c-e2b83e12fb62/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 Ba(Ag3O2)2 / Pnna (52) / materials id 27286](https://mdr.nims.go.jp/datasets/bf2db3fe-f3d5-478f-ab7c-f22eec250260)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  48</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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 O Ag Ba   1.0     6.5366234900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7135106300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0372722700000008 O Ag Ba  16  24   4Direct   0.5814218900000000  0.3945351800000000  0.3365316100000000   0.5814218900000000  0.1054648200000000  0.1634683900000000   0.9185781100000000  0.6054648200000000  0.3365316100000000   0.9185781100000000  0.8945351800000000  0.1634683900000000   0.0814218900000000  0.3945351800000000  0.6634683900000000   0.0814218900000000  0.1054648200000000  0.8365316100000000   0.0532391300000000  0.3709871000000000  0.0915337000000000   0.0532391300000000  0.1290129000000000  0.4084663000000000   0.4467608700000000  0.6290129000000000  0.0915337000000000   0.4467608700000000  0.8709871000000000  0.4084663000000000   0.9467608700000000  0.6290129000000000  0.9084662999999999   0.9467608700000000  0.8709871000000000  0.5915337000000001   0.5532391300000000  0.3709871000000000  0.9084662999999999   0.5532391300000000  0.1290129000000000  0.5915337000000001   0.4185781100000000  0.6054648200000000  0.6634683900000000   0.4185781100000000  0.8945351800000000  0.8365316100000000   0.2925991300000000  0.3729310600000000  0.2414748000000000   0.0792485700000000  0.2636240300000000  0.5324323000000000   0.4207514300000000  0.7636240300000000  0.9675677000000000   0.0792485700000000  0.2363759700000000  0.9675677000000000   0.9207514300000000  0.7636240300000000  0.0324323000000000   0.9207514300000000  0.7363759700000000  0.4675677000000000   0.5792485700000001  0.2363759700000000  0.0324323000000000   0.5792485700000001  0.2636240300000000  0.4675677000000000   0.3967688200000000  0.2500000000000000  0.7500000000000000   0.1032311800000000  0.7500000000000000  0.7500000000000000   0.6032311800000000  0.7500000000000000  0.2500000000000000   0.8967688200000000  0.2500000000000000  0.2500000000000000   0.2074008700000000  0.6270689400000000  0.2414748000000000   0.2074008700000000  0.8729310600000000  0.2585252000000000   0.7074008700000001  0.6270689400000000  0.7585252000000000   0.7074008700000001  0.8729310600000000  0.7414748000000000   0.7925991300000000  0.3729310600000000  0.7585252000000000   0.7925991300000000  0.1270689400000000  0.7414748000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4207514300000000  0.7363759700000000  0.5324323000000000   0.2925991300000000  0.1270689400000000  0.2585252000000000   0.2500000000000000  0.5000000000000000  0.8787278400000000   0.2500000000000000  0.0000000000000000  0.6212721600000000   0.7500000000000000  0.5000000000000000  0.1212721600000000   0.7500000000000000  0.0000000000000000  0.3787278400000000vasp-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     3     2     2 0.000 0.000 0.000