# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90cdbee7-6086-4e37-9e1d-f83af80d2da7/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 Pr2O3 / Ia-3 (206) / materials id 16705](https://mdr.nims.go.jp/datasets/3ab9983d-a722-4f06-8f1d-e95a11f5331a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Pr   1.0    11.1614749799999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1614749799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1614749799999995 O Pr  48  32Direct   0.6489935499999999  0.3784526000000000  0.1098032700000000   0.8510064500000000  0.3784526000000000  0.8901967300000000   0.6489935499999999  0.6215474000000001  0.3901967300000000   0.6215474000000001  0.6098032700000000  0.8510064500000000   0.6098032700000000  0.8510064500000000  0.6215474000000001   0.1098032700000000  0.6489935499999999  0.3784526000000000   0.3784526000000000  0.8901967300000000  0.8510064500000000   0.3901967300000000  0.6489935499999999  0.6215474000000001   0.3784526000000000  0.1098032700000000  0.6489935499999999   0.8901967300000000  0.8510064500000000  0.3784526000000000   0.6215474000000001  0.3901967300000000  0.6489935499999999   0.8510064500000000  0.6215474000000001  0.6098032700000000   0.8510064500000000  0.1215474000000000  0.3901967300000000   0.6489935499999999  0.1215474000000000  0.6098032700000000   0.8510064500000000  0.8784526000000000  0.1098032700000000   0.8784526000000000  0.8901967300000000  0.6489935499999999   0.6489935499999999  0.8784526000000000  0.8901967300000000   0.8784526000000000  0.1098032700000000  0.8510064500000000   0.6098032700000000  0.6489935499999999  0.1215474000000000   0.1215474000000000  0.3901967300000000  0.8510064500000000   0.1098032700000000  0.8510064500000000  0.8784526000000000   0.1215474000000000  0.6098032700000000  0.6489935499999999   0.3901967300000000  0.8510064500000000  0.1215474000000000   0.8901967300000000  0.6489935499999999  0.8784526000000000   0.1489935500000000  0.8784526000000000  0.6098032700000000   0.3510064500000000  0.8784526000000000  0.3901967300000000   0.1489935500000000  0.1215474000000000  0.8901967300000000   0.1215474000000000  0.1098032700000000  0.3510064500000000   0.1098032700000000  0.3510064500000000  0.1215474000000000   0.6098032700000000  0.1489935500000000  0.8784526000000000   0.8784526000000000  0.3901967300000000  0.3510064500000000   0.8901967300000000  0.1489935500000000  0.1215474000000000   0.8784526000000000  0.6098032700000000  0.1489935500000000   0.3901967300000000  0.3510064500000000  0.8784526000000000   0.1215474000000000  0.8901967300000000  0.1489935500000000   0.3510064500000000  0.1215474000000000  0.1098032700000000   0.3510064500000000  0.6215474000000001  0.8901967300000000   0.1489935500000000  0.6215474000000001  0.1098032700000000   0.3510064500000000  0.3784526000000000  0.6098032700000000   0.3784526000000000  0.3901967300000000  0.1489935500000000   0.1489935500000000  0.3784526000000000  0.3901967300000000   0.3784526000000000  0.6098032700000000  0.3510064500000000   0.1098032700000000  0.1489935500000000  0.6215474000000001   0.6215474000000001  0.8901967300000000  0.3510064500000000   0.6098032700000000  0.3510064500000000  0.3784526000000000   0.6215474000000001  0.1098032700000000  0.1489935500000000   0.8901967300000000  0.3510064500000000  0.6215474000000001   0.3901967300000000  0.1489935500000000  0.3784526000000000   0.5000000000000000  0.7500000000000000  0.9694961500000000   0.5305038500000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.5305038500000000  0.5000000000000000   0.9694961500000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.9694961500000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.5305038500000000   0.0000000000000000  0.7500000000000000  0.5305038500000000   0.9694961500000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.9694961500000000  0.0000000000000000   0.5305038500000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5305038500000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.9694961500000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.4694961500000000   0.0305038500000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.0305038500000000  0.0000000000000000   0.4694961500000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.4694961500000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.0305038500000000   0.5000000000000000  0.2500000000000000  0.0305038500000000   0.4694961500000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.4694961500000000  0.5000000000000000   0.0305038500000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0305038500000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.4694961500000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000vasp-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