# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ba92143-0662-4228-821f-10dcff357563/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 Pr3RuO7 / Cmcm (63) / materials id 5433](https://mdr.nims.go.jp/datasets/da447183-5161-4153-93a5-eb48f066b666)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>  24</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 Ru Pr   1.0    11.0086673600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3514083499999998    0.0000000000000000     0.0000000000000000   -0.0000000000000000    7.4861699200000000 O Ru Pr  28   4  12Direct   0.0000000000000000  0.5661043000000000  0.7500000000000000   0.0000000000000000  0.4338957000000000  0.2500000000000000   0.6303900900000000  0.4680516100000000  0.7500000000000000   0.3696099100000000  0.5319483899999999  0.2500000000000000   0.3696099100000000  0.4680516100000000  0.7500000000000000   0.6303900900000000  0.5319483899999999  0.2500000000000000   0.8753039700000000  0.3131436200000000  0.9606377100000000   0.1246960300000000  0.6868563800000000  0.4606377100000000   0.1246960300000000  0.3131436200000000  0.9606377100000000   0.8753039700000000  0.6868563800000000  0.4606377100000000   0.8753039700000000  0.3131436200000000  0.5393622900000000   0.1246960300000000  0.6868563800000000  0.0393622900000000   0.8753039700000000  0.6868563800000000  0.0393622900000000   0.1246960300000000  0.3131436200000000  0.5393622900000000   0.5000000000000000  0.0661043000000000  0.7500000000000000   0.5000000000000000  0.9338957000000000  0.2500000000000000   0.1303900900000000  0.9680516100000000  0.7500000000000000   0.8696099100000000  0.0319483900000000  0.2500000000000000   0.8696099100000000  0.9680516100000000  0.7500000000000000   0.1303900900000000  0.0319483900000000  0.2500000000000000   0.3753039700000000  0.8131436200000000  0.9606377100000000   0.6246960300000000  0.1868563800000000  0.4606377100000000   0.6246960300000000  0.8131436200000000  0.9606377100000000   0.3753039700000000  0.1868563800000000  0.4606377100000000   0.3753039700000000  0.8131436200000000  0.5393622900000000   0.6246960300000000  0.1868563800000000  0.0393622900000000   0.3753039700000000  0.1868563800000000  0.0393622900000000   0.6246960300000000  0.8131436200000000  0.5393622900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2211539000000000  0.6845490900000000  0.7500000000000000   0.7788461000000000  0.3154509100000000  0.2500000000000000   0.7788461000000000  0.6845490900000000  0.7500000000000000   0.2211539000000000  0.3154509100000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7211539000000000  0.1845490900000000  0.7500000000000000   0.2788461000000000  0.8154509100000000  0.2500000000000000   0.2788461000000000  0.1845490900000000  0.7500000000000000   0.7211539000000000  0.8154509100000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     3 0.000 0.000 0.000