# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5af41f47-bbd9-49a1-9c67-475b58d52c19/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 U(BiO3)2 / P-3m1 (164) / materials id 27775](https://mdr.nims.go.jp/datasets/4dfc36c3-9c45-4ee5-9a7a-7cbd4c24078d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   9</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Bi U   1.0     3.8755679399999998    0.0000000000000000    0.0000000000000000    -1.9377839699999999    3.3563402899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4640210200000006 O Bi U   6   2   1Direct   0.0000000000000000  0.0000000000000000  0.7892911700000000   0.0000000000000000  0.0000000000000000  0.2107088300000000   0.6666666700000000  0.3333333300000000  0.4151953200000000   0.3333333300000000  0.6666666700000000  0.0532531300000000   0.6666666700000000  0.3333333300000000  0.9467468700000000   0.3333333300000000  0.6666666700000000  0.5848046800000000   0.6666666700000000  0.3333333300000000  0.6603822100000001   0.3333333300000000  0.6666666700000000  0.3396177900000000   0.0000000000000000  0.0000000000000000  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     6     6     2 0.000 0.000 0.000