# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26b43cc1-dc05-4e8b-8c8a-5844bfd099c2/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 LiDyO2 / Pnma (62) / materials id 976726](https://mdr.nims.go.jp/datasets/594bb57d-db19-40f7-8312-577b9dbcddc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Dy O   1.0    11.0820439900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.3476886000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2533040399999997 Li Dy O   4   4   8Direct   0.0680357400000000  0.2500000000000000  0.0968286100000000   0.5680357400000000  0.2500000000000000  0.4031713900000000   0.4319642600000000  0.7500000000000000  0.5968286100000000   0.9319642600000000  0.7500000000000000  0.9031713900000000   0.3601070700000000  0.2500000000000000  0.0480280700000000   0.8601070700000000  0.2500000000000000  0.4519719300000000   0.1398929300000000  0.7500000000000000  0.5480280700000000   0.6398929300000000  0.7500000000000000  0.9519719300000000   0.7063990700000000  0.2500000000000000  0.1891814500000000   0.4745058000000000  0.7500000000000000  0.2415326400000000   0.9745058000000000  0.7500000000000000  0.2584673600000000   0.2063990700000000  0.2500000000000000  0.3108185500000000   0.7936009300000000  0.7500000000000000  0.6891814500000000   0.0254942000000000  0.2500000000000000  0.7415326400000000   0.5254942000000000  0.2500000000000000  0.7584673600000000   0.2936009300000000  0.7500000000000000  0.8108185500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     6     4 0.000 0.000 0.000