# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9555d418-1155-4fad-ac39-3d5364c37db0/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 Al11AgO17 / Cmcm (63) / materials id 766293](https://mdr.nims.go.jp/datasets/db3142b5-b278-4a79-bb91-0765bc1ae9e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  68</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 Al Ag O   1.0     5.6092799099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7335584900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.6038636599999982 Al Ag O  44   4  68Direct   0.0000000000000000  0.3325214000000000  0.3941629500000000   0.0000000000000000  0.3325214000000000  0.1058370500000000   0.0000000000000000  0.1670298500000000  0.6753659900000000   0.0000000000000000  0.1670609300000000  0.5249753400000000   0.0000000000000000  0.1670298500000000  0.8246340100000000   0.7514821300000000  0.0829788800000000  0.1072884200000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1670609300000000  0.9750246600000000   0.7514821300000000  0.0829788800000000  0.3927115800000000   0.2514821300000000  0.4170211200000000  0.6072884199999999   0.2514821300000000  0.4170211200000000  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0.4504381800000000   0.0000000000000000  0.8335049000000000  0.5554049700000000   0.0000000000000000  0.8248436500000000  0.2500000000000000   0.2430308300000000  0.7517507999999999  0.6463232700000000   0.2430308300000000  0.7517507999999999  0.8536767300000000   0.0000000000000000  0.6568660700000000  0.4494682700000000   0.0000000000000000  0.6568660700000000  0.0505317300000000vasp-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     2     1 0.000 0.000 0.000