# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7435334-1e94-4bb0-96bf-6068052604c1/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 Na2UO4 / Pbca (61) / materials id 17560](https://mdr.nims.go.jp/datasets/3725d752-c135-4baa-b56f-d7951ba4a437)

## 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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Na U   1.0     5.7713928900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9273362299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7902962900000006 O Na U  16   8   4Direct   0.6063111500000000  0.9623443699999999  0.3458047600000000   0.1063111500000000  0.5376556300000002  0.6541952400000000   0.3936888500000000  0.4623443700000000  0.1541952400000000   0.8936888500000000  0.0376556300000000  0.8458047600000000   0.3936888500000000  0.0376556300000000  0.6541952400000000   0.8936888500000000  0.4623443700000000  0.3458047600000000   0.6063111500000000  0.5376556300000002  0.8458047600000000   0.1063111500000000  0.9623443699999999  0.1541952400000000   0.7989054900000000  0.2051326800000000  0.5444191100000000   0.2989054900000000  0.2948673200000000  0.4555808900000000   0.2010945100000000  0.7051326800000000  0.9555808900000000   0.7010945100000000  0.7948673200000000  0.0444191100000000   0.2989054900000000  0.2051326800000000  0.9555808900000000   0.7989054900000000  0.2948673200000000  0.0444191100000000   0.7010945100000000  0.7051326800000000  0.5444191100000000   0.2010945100000000  0.7948673200000000  0.4555808900000000   0.9997374700000000  0.0543627900000000  0.3358472400000000   0.4997374700000000  0.4456372100000000  0.6641527600000000   0.0002625300000000  0.5543627900000000  0.1641527600000000   0.5002625300000000  0.9456372100000000  0.8358472400000000   0.4997374700000000  0.0543627900000000  0.1641527600000000   0.9997374700000000  0.4456372100000000  0.8358472400000000   0.5002625300000000  0.5543627900000000  0.3358472400000000   0.0002625300000000  0.9456372100000000  0.6641527600000000   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