# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/451c3e54-cb64-4c5e-8f0c-e2bc4c7fc786/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 TaAgO3 / R-3c (167) / materials id 9890](https://mdr.nims.go.jp/datasets/66d803c3-0f98-4b6a-970d-418e724d7f48)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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>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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Ag Ta   1.0     5.4805749400000003    0.0000000000000000    0.0000000000000000    -2.7402874700000002    4.7463171300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8083749900000008 O Ag Ta  18   6   6Direct   0.2349346700000000  0.9016013400000000  0.0833333300000000   0.6666666700000000  0.7650653300000000  0.0833333300000000   0.0983986600000000  0.3333333300000000  0.0833333300000000   0.4317319900000000  0.4317319900000000  0.2500000000000000   0.5682680099999999  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5682680099999999  0.2500000000000000   0.9016013400000000  0.2349346700000000  0.4166666700000000   0.3333333300000000  0.0983986600000000  0.4166666700000000   0.7650653300000000  0.6666666700000000  0.4166666700000000   0.0983986600000000  0.7650653300000000  0.5833333300000000   0.2349346700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9016013400000000  0.5833333300000000   0.5682680099999999  0.5682680099999999  0.7500000000000000   0.0000000000000000  0.4317319900000000  0.7500000000000000   0.4317319900000000  0.0000000000000000  0.7500000000000000   0.7650653300000000  0.0983986600000000  0.9166666700000000   0.9016013400000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.2349346700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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     4     4     1 0.000 0.000 0.000