# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/684c678b-aaef-4d5e-b323-f7733974b2b8/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 Ca3UO6 / R-3 (148) / materials id 14252](https://mdr.nims.go.jp/datasets/96d0b8e2-b2f3-489d-8f7b-c880f7e18263)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   6</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 Ca U   1.0     9.5649995499999996    0.0000000000000000    0.0000000000000000    -4.7824997700000003    8.2835325999999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3361386399999997 O Ca U  36  18   6Direct   0.6366434599999999  0.5034223300000000  0.4278193500000000   0.4965776700000000  0.1332211300000000  0.4278193500000000   0.8667788700000000  0.3633565400000000  0.4278193500000000   0.3633565400000000  0.4965776700000000  0.5721806500000000   0.5034223300000000  0.8667788700000000  0.5721806500000000   0.1332211300000000  0.6366434599999999  0.5721806500000000   0.0262677700000000  0.8448025500000000  0.3858983000000000   0.1551974500000000  0.1814652100000000  0.3858983000000000   0.1814652100000000  0.0262677700000000  0.6141017000000000   0.8448025500000000  0.8185347900000000  0.6141017000000000   0.9737322300000000  0.1551974500000000  0.6141017000000000   0.8185347900000000  0.9737322300000000  0.3858983000000000   0.3033101300000000  0.8367556700000001  0.7611526800000000   0.1632443300000000  0.4665544600000000  0.7611526800000000   0.5334455400000000  0.6966898699999999  0.7611526800000000   0.0300232000000000  0.8299110000000001  0.9055139800000001   0.1700890000000000  0.2001122000000000  0.9055139800000001   0.7998878000000000  0.9699768000000000  0.9055139800000001   0.6929344399999999  0.1781358900000000  0.7192316300000000   0.8218641100000000  0.5147985400000000  0.7192316300000000   0.8481318799999999  0.3596011100000000  0.9474350400000000   0.5114692199999999  0.1518681200000000  0.9474350400000000   0.6403988899999999  0.4885307800000000  0.9474350400000000   0.4852014600000000  0.3070655600000000  0.7192316300000000   0.9699768000000000  0.1700890000000000  0.0944860200000000   0.8299110000000001  0.7998878000000000  0.0944860200000000   0.2001122000000000  0.0300232000000000  0.0944860200000000   0.6966898699999999  0.1632443300000000  0.2388473200000000   0.8367556700000001  0.5334455400000000  0.2388473200000000   0.4665544600000000  0.3033101300000000  0.2388473200000000   0.3596011100000000  0.5114692199999999  0.0525649600000000   0.4885307800000000  0.8481318799999999  0.0525649600000000   0.5147985400000000  0.6929344399999999  0.2807683700000000   0.1781358900000000  0.4852014600000000  0.2807683700000000   0.3070655600000000  0.8218641100000000  0.2807683700000000   0.1518681200000000  0.6403988899999999  0.0525649600000000   0.7328007100000000  0.9614754300000000  0.7110363000000000   0.2286747300000000  0.2671992900000000  0.7110363000000000   0.9614754300000000  0.2286747300000000  0.2889637000000000   0.7713252700000000  0.7328007100000000  0.2889637000000000   0.2671992900000000  0.0385245700000000  0.2889637000000000   0.0385245700000000  0.7713252700000000  0.7110363000000000   0.3994673700000000  0.2948087700000000  0.0443696400000000   0.8953414000000000  0.6005326300000000  0.0443696400000000   0.6281421000000000  0.5620080700000001  0.6222970299999999   0.4379919300000000  0.0661340400000000  0.6222970299999999   0.9338659600000000  0.3718579000000000  0.6222970299999999   0.7051912300000001  0.1046586000000000  0.0443696400000000   0.0661340400000000  0.6281421000000000  0.3777029700000000   0.5620080700000001  0.9338659600000000  0.3777029700000000   0.2948087700000000  0.8953414000000000  0.9556303600000000   0.1046586000000000  0.3994673700000000  0.9556303600000000   0.6005326300000000  0.7051912300000001  0.9556303600000000   0.3718579000000000  0.4379919300000000  0.3777029700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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     2     2     2 0.000 0.000 0.000