# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22235189-cfc7-4d51-b666-e582cf7a5bf5/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 / C2/m (12) / materials id 555159](https://mdr.nims.go.jp/datasets/dbd0af50-6854-4266-b2d3-88ce2c49bc6d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  54</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 = 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 Pr O   1.0    14.3649433500000008    0.0000000000000000    0.0531118000000000     0.0000000000000000    3.7159971999999999    0.0000000000000000    -1.5478629200000000    0.0000000000000000    8.8865043099999994 Pr O  12  18Direct   0.9655587400000000  0.0000000000000000  0.6895120299999999   0.5344412599999999  0.5000000000000000  0.3104879700000000   0.8102495700000000  0.5000000000000000  0.3619280900000000   0.6346633600000000  0.0000000000000000  0.9894740500000000   0.8653366400000000  0.5000000000000000  0.0105259500000000   0.6897504300000000  0.0000000000000000  0.6380719100000001   0.4655587400000000  0.5000000000000000  0.6895120299999999   0.0344412600000000  0.0000000000000000  0.3104879700000000   0.3102495700000000  0.0000000000000000  0.3619280900000000   0.1346633600000000  0.5000000000000000  0.9894740500000000   0.3653366400000000  0.0000000000000000  0.0105259500000000   0.1897504300000000  0.5000000000000000  0.6380719100000001   0.6301517200000000  0.5000000000000000  0.7884144900000000   0.6755529800000000  0.5000000000000000  0.4750986400000000   0.9752996700000000  0.5000000000000000  0.8447559400000000   0.8003430800000000  0.0000000000000000  0.8698837000000000   0.8698482800000000  0.0000000000000000  0.2115855100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5247003299999999  0.0000000000000000  0.1552440600000000   0.8244470200000000  0.0000000000000000  0.5249013600000000   0.6996569200000000  0.5000000000000000  0.1301163000000000   0.1301517200000000  0.0000000000000000  0.7884144900000000   0.1755529800000000  0.0000000000000000  0.4750986400000000   0.4752996700000000  0.0000000000000000  0.8447559400000000   0.3003430800000000  0.5000000000000000  0.8698837000000000   0.3698482800000000  0.5000000000000000  0.2115855100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0247003300000000  0.5000000000000000  0.1552440600000000   0.3244470200000000  0.5000000000000000  0.5249013600000000   0.1996569200000000  0.0000000000000000  0.1301163000000000vasp-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     1     5     2 0.000 0.000 0.000