# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1e730a9-d737-4794-8033-abc1eba9bfa6/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 NaErO2 / C2/c (15) / materials id 5586](https://mdr.nims.go.jp/datasets/d346021d-73e5-4f4a-8fa0-ab6065f62897)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 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 Na Er   1.0     6.5547205799999997    0.0000000000000000   -0.0049047600000000     0.0000000000000000   13.0024943400000002    0.0000000000000000    -3.1554083899999998    0.0000000000000000    4.9092419800000000 O Na Er  16   8   8Direct   0.7960466700000000  0.4365123100000000  0.2932733200000000   0.2039533300000000  0.4365123100000000  0.2067266800000000   0.2039533300000000  0.5634876900000000  0.7067266800000001   0.7960466700000000  0.5634876900000000  0.7932733199999999   0.7710163300000000  0.6880555699999999  0.2914115700000000   0.7710163300000000  0.3119444300000000  0.7914115700000000   0.2289836700000000  0.3119444300000000  0.7085884300000000   0.2289836700000000  0.6880555699999999  0.2085884300000000   0.2960466700000000  0.9365123100000000  0.2932733200000000   0.7039533300000000  0.9365123100000000  0.2067266800000000   0.7039533300000000  0.0634876900000000  0.7067266800000001   0.2960466700000000  0.0634876900000000  0.7932733199999999   0.2710163300000000  0.1880555700000000  0.2914115700000000   0.2710163300000000  0.8119444300000001  0.7914115700000000   0.7289836700000000  0.8119444300000001  0.7085884300000000   0.7289836700000000  0.1880555700000000  0.2085884300000000   0.5000000000000000  0.3197312200000000  0.2500000000000000   0.5000000000000000  0.5558002700000000  0.2500000000000000   0.5000000000000000  0.6802687800000000  0.7500000000000000   0.5000000000000000  0.4441997300000000  0.7500000000000000   0.0000000000000000  0.8197312200000000  0.2500000000000000   0.0000000000000000  0.0558002700000000  0.2500000000000000   0.0000000000000000  0.1802687800000000  0.7500000000000000   0.0000000000000000  0.9441997300000000  0.7500000000000000   0.0000000000000000  0.4328496600000000  0.7500000000000000   0.0000000000000000  0.5671503400000000  0.2500000000000000   0.0000000000000000  0.6933216000000000  0.7500000000000000   0.0000000000000000  0.3066784000000000  0.2500000000000000   0.5000000000000000  0.9328496600000000  0.7500000000000000   0.5000000000000000  0.0671503400000000  0.2500000000000000   0.5000000000000000  0.1933216000000000  0.7500000000000000   0.5000000000000000  0.8066784000000000  0.2500000000000000vasp-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     4 0.000 0.000 0.000