# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/682e5692-c827-4d61-a324-be951bf3ff91/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 YbRb4I6 / R-3c (167) / materials id 23347](https://mdr.nims.go.jp/datasets/4c030038-73e0-4ab7-b633-ab11651ebd9c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 228.341100     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 Rb I Yb   1.0    13.9660702699999995    0.0000000000000000    0.0000000000000000    -6.9830351300000002   12.0949716400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.3989779599999999 Rb I Yb  24  36   6Direct   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3804828500000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3804828500000000  0.2500000000000000   0.6195171500000001  0.6195171500000001  0.2500000000000000   0.2861838100000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.9528504800000001  0.0833333300000000   0.0471495200000000  0.7138161900000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0471495200000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.7138161900000000  0.5833333300000000   0.2861838100000000  0.9528504800000001  0.5833333300000000   0.9528504800000001  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.2861838100000000  0.4166666700000000   0.7138161900000000  0.0471495200000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.7138161900000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.0471495200000000  0.9166666700000000   0.9528504800000001  0.2861838100000000  0.9166666700000000   0.6195171500000001  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.6195171500000001  0.7500000000000000   0.3804828500000000  0.3804828500000000  0.7500000000000000   0.4950691700000000  0.6341073100000000  0.0643201400000000   0.4723714800000000  0.3007739800000000  0.2309868100000000   0.8284025000000000  0.5276285199999999  0.2309868100000000   0.1715975000000000  0.6992260200000000  0.2690131900000000   0.6992260200000000  0.1715975000000000  0.2309868100000000   0.3007739800000000  0.4723714800000000  0.2690131900000000   0.5276285199999999  0.8284025000000000  0.2690131900000000   0.3658926900000000  0.8609618500000000  0.0643201400000000   0.8382641700000000  0.8057048099999999  0.1023465200000000   0.1942951900000000  0.0325593500000000  0.1023465200000000   0.9674406500000000  0.1617358300000000  0.1023465200000000   0.1390381500000000  0.5049308300000002  0.0643201400000000   0.1617358300000000  0.9674406500000000  0.3976534800000000   0.1390381500000000  0.6341073100000000  0.5643201400000000   0.4950691700000000  0.8609618500000000  0.5643201400000000   0.8382641700000000  0.0325593500000000  0.6023465200000000   0.3658926900000000  0.5049308300000002  0.5643201400000000   0.9674406500000000  0.8057048099999999  0.6023465200000000   0.1942951900000000  0.1617358300000000  0.6023465200000000   0.0325593500000000  0.1942951900000000  0.3976534800000000   0.5049308300000002  0.1390381500000000  0.4356798600000000   0.8609618500000000  0.3658926900000000  0.4356798600000000   0.6341073100000000  0.4950691700000000  0.4356798600000000   0.8057048099999999  0.8382641700000000  0.3976534800000000   0.8284025000000000  0.3007739800000000  0.7309868100000000   0.8057048099999999  0.9674406500000000  0.8976534800000000   0.1617358300000000  0.1942951900000000  0.8976534800000000   0.5049308300000002  0.3658926900000000  0.9356798600000000   0.0325593500000000  0.8382641700000000  0.8976534800000000   0.6341073100000000  0.1390381500000000  0.9356798600000000   0.8609618500000000  0.4950691700000000  0.9356798600000000   0.6992260200000000  0.5276285199999999  0.7309868100000000   0.1715975000000000  0.4723714800000000  0.7690131900000000   0.5276285199999999  0.6992260200000000  0.7690131900000000   0.3007739800000000  0.8284025000000000  0.7690131900000000   0.4723714800000000  0.1715975000000000  0.7309868100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 228.341100     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     1 0.000 0.000 0.000