# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc23fb75-6241-4a13-acbd-b912ca81f997/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 BaU2O7 / I4_1/amd (141) / materials id 27649](https://mdr.nims.go.jp/datasets/73bd3b27-2d90-43cf-8d0e-24551d4e01bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 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 Ba U   1.0     7.1289901899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1289901899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8561259099999994 O Ba U  28   4   8Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7791918100000000   0.0000000000000000  0.5000000000000000  0.5291918099999999   0.5000000000000000  0.0000000000000000  0.4708081900000000   0.0000000000000000  0.0000000000000000  0.7208081900000001   0.2500000000000000  0.7650467200000000  0.8750000000000000   0.2650467200000000  0.7500000000000000  0.6250000000000000   0.7349532800000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.2349532800000000  0.8750000000000000   0.2500000000000000  0.2349532800000000  0.8750000000000000   0.7349532800000000  0.7500000000000000  0.6250000000000000   0.2650467200000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.2650467200000000  0.3750000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2791918100000000   0.5000000000000000  0.0000000000000000  0.0291918100000000   0.0000000000000000  0.5000000000000000  0.9708081900000000   0.5000000000000000  0.5000000000000000  0.2208081900000000   0.7500000000000000  0.2650467200000000  0.3750000000000000   0.7650467200000000  0.2500000000000000  0.1250000000000000   0.2349532800000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.7349532800000000  0.3750000000000000   0.7500000000000000  0.7349532800000000  0.3750000000000000   0.2349532800000000  0.2500000000000000  0.1250000000000000   0.7650467200000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.7650467200000000  0.8750000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.8750000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.0000000000000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.0000000000000000  0.3750000000000000   0.7500000000000000  0.0000000000000000  0.3750000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.5000000000000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.5000000000000000  0.8750000000000000vasp-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     3     3     2 0.000 0.000 0.000