# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2001b664-339a-4dbe-8281-b57b5dc3fafe/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 KAgO / I4/mmm (139) / materials id 3074](https://mdr.nims.go.jp/datasets/206a0f49-14cf-4d9f-9027-76dfb808f71b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>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 K Ag   1.0     9.8013846000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8013846000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4918483599999997 O K Ag   8   8   8Direct   0.7938829800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7061170200000000  0.0000000000000000   0.0000000000000000  0.2938829800000000  0.0000000000000000   0.2061170200000000  0.5000000000000000  0.5000000000000000   0.2938829800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2061170200000000  0.5000000000000000   0.5000000000000000  0.7938829800000000  0.5000000000000000   0.7061170200000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6817686400000000  0.5000000000000000   0.0000000000000000  0.3182313600000000  0.5000000000000000   0.8182313600000000  0.5000000000000000  0.0000000000000000   0.1817686400000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1817686400000000  0.0000000000000000   0.5000000000000000  0.8182313600000000  0.0000000000000000   0.3182313600000000  0.0000000000000000  0.5000000000000000   0.6817686400000000  0.0000000000000000  0.5000000000000000   0.1477604600000000  0.1477604600000000  0.0000000000000000   0.1477604600000000  0.8522395400000000  0.0000000000000000   0.3522395400000000  0.3522395400000000  0.5000000000000000   0.3522395400000000  0.6477604600000000  0.5000000000000000   0.6477604600000000  0.6477604600000000  0.5000000000000000   0.6477604600000000  0.3522395400000000  0.5000000000000000   0.8522395400000000  0.8522395400000000  0.0000000000000000   0.8522395400000000  0.1477604600000000  0.0000000000000000vasp-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     2     2     4 0.000 0.000 0.000