# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a19a6ff0-11ac-4920-a5a0-40d3988e9d69/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 Au2O3 / Fdd2 (43) / materials id 27253](https://mdr.nims.go.jp/datasets/54289ef7-7f02-4953-8d82-c48d2d51f1e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  48</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 Au   1.0    10.4678632300000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8146762899999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9102319699999999 O Au  24  16Direct   0.5000000000000000  0.0000000000000000  0.9374054400000000   0.2500000000000000  0.2500000000000000  0.6874054400000000   0.7325461700000000  0.9178101500000000  0.1228000800000000   0.2674538300000000  0.0821898500000000  0.1228000800000000   0.4825461700000000  0.8321898500000000  0.3728000800000000   0.5174538300000000  0.1678101500000000  0.3728000800000000   0.5000000000000000  0.5000000000000000  0.4374054400000000   0.2500000000000000  0.7500000000000000  0.1874054400000000   0.7325461700000000  0.4178101500000000  0.6228000800000000   0.2674538300000000  0.5821898500000000  0.6228000800000000   0.4825461700000000  0.3321898500000000  0.8728000800000000   0.5174538300000000  0.6678101500000000  0.8728000800000000   0.0000000000000000  0.0000000000000000  0.4374054400000000   0.7500000000000000  0.2500000000000000  0.1874054400000000   0.2325461700000000  0.9178101500000000  0.6228000800000000   0.7674538300000000  0.0821898500000000  0.6228000800000000   0.9825461700000000  0.8321898500000000  0.8728000800000000   0.0174538300000000  0.1678101500000000  0.8728000800000000   0.0000000000000000  0.5000000000000000  0.9374054400000000   0.7500000000000000  0.7500000000000000  0.6874054400000000   0.2325461700000000  0.4178101500000000  0.1228000800000000   0.7674538300000000  0.5821898500000000  0.1228000800000000   0.9825461700000000  0.3321898500000000  0.3728000800000000   0.0174538300000000  0.6678101500000000  0.3728000800000000   0.6334356800000001  0.0458450700000000  0.2549471600000000   0.3665643200000000  0.9541549300000000  0.2549471600000000   0.6165643199999999  0.7958450699999999  0.0049471600000000   0.3834356800000000  0.2041549300000000  0.0049471600000000   0.6334356800000001  0.5458450699999999  0.7549471600000000   0.3665643200000000  0.4541549300000000  0.7549471600000000   0.6165643199999999  0.2958450700000000  0.5049471600000000   0.3834356800000000  0.7041549300000001  0.5049471600000000   0.1334356800000000  0.0458450700000000  0.7549471600000000   0.8665643199999999  0.9541549300000000  0.7549471600000000   0.1165643200000000  0.7958450699999999  0.5049471600000000   0.8834356800000001  0.2041549300000000  0.5049471600000000   0.1334356800000000  0.5458450699999999  0.2549471600000000   0.8665643199999999  0.4541549300000000  0.2549471600000000   0.1165643200000000  0.2958450700000000  0.0049471600000000   0.8834356800000001  0.7041549300000001  0.0049471600000000vasp-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     5 0.000 0.000 0.000