# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e2532acc-d0fd-49f2-9705-c6fc06e682b9/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 Rb3Sc(HO)6 / R-3c (167) / materials id 541483](https://mdr.nims.go.jp/datasets/0bd77d10-78ad-47c4-a8a3-fbdcdc3197e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  18</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Sc Rb O H   1.0    11.3984213400000005    0.0000000000000000    0.0000000000000000    -5.6992106800000002    9.8713224499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2317210999999997 Sc Rb O H   6  18  36  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.7135204200000000  0.5833333300000000   0.2864795800000000  0.9531462500000000  0.5833333300000000   0.0468537500000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2864795800000000  0.4166666700000000   0.7135204200000000  0.0468537500000000  0.4166666700000000   0.9531462500000000  0.6666666700000000  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0.5646257600000000  0.1757534400000000  0.5192245700000000   0.8242465600000000  0.4353742400000000  0.0192245700000000   0.5646257600000000  0.3888723200000000  0.0192245700000000   0.6111276800000001  0.1757534400000000  0.0192245700000000   0.5090867800000001  0.2777943500000000  0.1474421000000000   0.7222056500000000  0.2312924200000000  0.1474421000000000   0.7687075800000001  0.4909132200000000  0.1474421000000000   0.1757534400000000  0.5646257600000000  0.9807754300000000   0.4353742400000000  0.6111276800000001  0.9807754300000000   0.3888723200000000  0.8242465600000000  0.9807754300000000   0.4909132200000000  0.7222056500000000  0.8525579000000000   0.2777943500000000  0.7687075800000001  0.8525579000000000   0.2312924200000000  0.5090867800000001  0.8525579000000000   0.4909132200000000  0.7687075800000001  0.3525579000000000   0.2312924200000000  0.7222056500000000  0.3525579000000000   0.2777943500000000  0.5090867800000001  0.3525579000000000   0.1757534400000000  0.6111276800000001  0.4807754300000000   0.3888723200000000  0.5646257600000000  0.4807754300000000   0.4353742400000000  0.8242465600000000  0.4807754300000000vasp-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     2 0.000 0.000 0.000