# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/908687c3-73b5-4a0a-a3d2-633b4d7b5e8a/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 Rb2PrCl5 / Pnma (62) / materials id 28275](https://mdr.nims.go.jp/datasets/ca818431-4869-4eba-885a-3d9ca9343703)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</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 = 341.213600     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 Cl Rb Pr   1.0    13.1422949199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8585992800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2127306400000002 Cl Rb Pr  20   8   4Direct   0.9265229000000000  0.4574042900000000  0.3378349500000000   0.5734771000000001  0.5425957100000001  0.8378349500000000   0.0734771000000000  0.9574042900000000  0.6621650500000000   0.4265229000000000  0.0425957100000000  0.1621650500000000   0.0734771000000000  0.5425957100000001  0.6621650500000000   0.4265229000000000  0.4574042900000000  0.1621650500000000   0.9265229000000000  0.0425957100000000  0.3378349500000000   0.5734771000000001  0.9574042900000000  0.8378349500000000   0.1769469800000000  0.2500000000000000  0.3782689700000000   0.3230530200000000  0.7500000000000000  0.8782689700000000   0.8230530200000000  0.7500000000000000  0.6217310300000001   0.6769469800000000  0.2500000000000000  0.1217310300000000   0.9896399500000000  0.7500000000000000  0.0896210100000000   0.5103600500000001  0.2500000000000000  0.5896210100000000   0.0103600500000000  0.2500000000000000  0.9103789900000000   0.4896399500000000  0.7500000000000000  0.4103789900000000   0.8006991800000001  0.2500000000000000  0.6562539700000001   0.6993008199999999  0.7500000000000000  0.1562539700000000   0.1993008200000000  0.7500000000000000  0.3437460300000000   0.3006991800000000  0.2500000000000000  0.8437460300000000   0.6716702400000000  0.0050884200000000  0.4445381400000000   0.8283297600000000  0.9949115800000000  0.9445381400000000   0.3283297600000000  0.5050884200000000  0.5554618600000000   0.1716702400000000  0.4949115800000000  0.0554618600000000   0.8283297600000000  0.5050884200000000  0.9445381400000000   0.6716702400000000  0.4949115800000000  0.4445381400000000   0.1716702400000000  0.0050884200000000  0.0554618600000000   0.3283297600000000  0.9949115800000000  0.5554618600000000   0.5052583899999998  0.2500000000000000  0.9273734200000000   0.9947416100000001  0.7500000000000000  0.4273734200000000   0.4947416100000000  0.7500000000000000  0.0726265800000000   0.0052583900000000  0.2500000000000000  0.5726265800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2 0.000 0.000 0.000