# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75b05579-edf7-4c76-9149-a0256e2cec5f/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 Pr3GaO6 / Cmc2_1 (36) / materials id 753821](https://mdr.nims.go.jp/datasets/037c414d-a8ba-416a-bd26-c95aaeb1412e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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/POSCAR-unitcell Pr Ga O   1.0     9.2390989599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5791231299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6122135599999998 Pr Ga O  12   4  24Direct   0.1925520500000000  0.1061502600000000  0.4732499400000000   0.1925520500000000  0.8938497400000001  0.9732499400000000   0.5000000000000000  0.8956016100000000  0.4295538400000000   0.5000000000000000  0.1043983900000000  0.9295538400000000   0.8074479500000000  0.1061502600000000  0.4732499400000000   0.8074479500000000  0.8938497400000001  0.9732499400000000   0.6925520500000000  0.6061502599999999  0.4732499400000000   0.6925520500000000  0.3938497400000000  0.9732499400000000   0.0000000000000000  0.3956016100000000  0.4295538400000000   0.0000000000000000  0.6043983900000001  0.9295538400000000   0.3074479500000000  0.6061502599999999  0.4732499400000000   0.3074479500000000  0.3938497400000000  0.9732499400000000   0.5000000000000000  0.6914342600000001  0.0076633200000000   0.5000000000000000  0.3085657400000000  0.5076633200000000   0.0000000000000000  0.1914342600000000  0.0076633200000000   0.0000000000000000  0.8085657400000000  0.5076633200000000   0.3409660200000000  0.0124707000000000  0.2032912500000000   0.3409660200000000  0.9875293000000001  0.7032912499999999   0.3459149300000000  0.7599302400000000  0.1741426700000000   0.3459149300000000  0.2400697600000000  0.6741426699999999   0.5000000000000000  0.5413812099999999  0.1380708500000000   0.5000000000000000  0.7151249000000000  0.6821412600000001   0.5000000000000000  0.4586187900000000  0.6380708500000001   0.5000000000000000  0.2848751000000000  0.1821412600000000   0.6540850700000000  0.7599302400000000  0.1741426700000000   0.6540850700000000  0.2400697600000000  0.6741426699999999   0.6590339800000000  0.0124707000000000  0.2032912500000000   0.6590339800000000  0.9875293000000001  0.7032912499999999   0.8409660200000000  0.5124706999999999  0.2032912500000000   0.8409660200000000  0.4875293000000000  0.7032912499999999   0.8459149300000000  0.2599302400000000  0.1741426700000000   0.8459149300000000  0.7400697600000000  0.6741426699999999   0.0000000000000000  0.0413812100000000  0.1380708500000000   0.0000000000000000  0.2151249000000000  0.6821412600000001   0.0000000000000000  0.9586187900000001  0.6380708500000001   0.0000000000000000  0.7848751000000000  0.1821412600000000   0.1540850700000000  0.2599302400000000  0.1741426700000000   0.1540850700000000  0.7400697600000000  0.6741426699999999   0.1590339800000000  0.5124706999999999  0.2032912500000000   0.1590339800000000  0.4875293000000000  0.7032912499999999vasp-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     4 0.000 0.000 0.000