# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57581099-b336-4a5e-941c-d87ee9dfd69f/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(HO2)2 / Pbca (61) / materials id 510128](https://mdr.nims.go.jp/datasets/58329d41-c3de-49bf-8cb6-bdb77eae1b30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     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>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</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 H U   1.0     5.7529788100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0035451899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6867717800000008 O H U  16   8   4Direct   0.1324764600000000  0.4580628600000000  0.3302116400000000   0.6324764600000000  0.0419371400000000  0.6697883600000001   0.8675235400000000  0.9580628600000000  0.1697883600000000   0.3675235400000000  0.5419371399999999  0.8302116400000000   0.8675235400000000  0.5419371399999999  0.6697883600000001   0.3675235400000000  0.9580628600000000  0.3302116400000000   0.1324764600000000  0.0419371400000000  0.8302116400000000   0.6324764600000000  0.4580628600000000  0.1697883600000000   0.1827481500000000  0.3054347200000000  0.0776119400000000   0.6827481500000000  0.1945652800000000  0.9223880600000000   0.8172518500000000  0.8054347200000000  0.4223880600000000   0.3172518500000000  0.6945652800000000  0.5776119399999999   0.8172518500000000  0.6945652800000000  0.9223880600000000   0.3172518500000000  0.8054347200000000  0.0776119400000000   0.1827481500000000  0.1945652800000000  0.5776119399999999   0.6827481500000000  0.3054347200000000  0.4223880600000000   0.1544788200000000  0.3481169900000000  0.1774537300000000   0.6544788200000000  0.1518830100000000  0.8225462700000000   0.8455211800000000  0.8481169900000000  0.3225462700000000   0.3455211800000000  0.6518830099999999  0.6774537300000000   0.8455211800000000  0.6518830099999999  0.8225462700000000   0.3455211800000000  0.8481169900000000  0.1774537300000000   0.1544788200000000  0.1518830100000000  0.6774537300000000   0.6544788200000000  0.3481169900000000  0.3225462700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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