# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebf04372-461f-4b36-82ea-b2ce73592fd7/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 RbPbI3 / Pnma (62) / materials id 23517](https://mdr.nims.go.jp/datasets/3e1417d2-21f0-47c5-8f61-18f429f5c123)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     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>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb I Pb   1.0    10.2463856700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7261963500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2446582399999997 Rb I Pb   4  12   4Direct   0.4202701400000000  0.2500000000000000  0.8258472200000000   0.5797298600000000  0.7500000000000000  0.1741527800000000   0.9202701400000000  0.2500000000000000  0.6741527800000000   0.0797298600000000  0.7500000000000000  0.3258472200000000   0.9705729200000000  0.7500000000000000  0.1149983000000000   0.4705729200000000  0.7500000000000000  0.3850017000000000   0.5294270800000000  0.2500000000000000  0.6149983000000000   0.8026157200000000  0.2500000000000000  0.2819497300000000   0.3026157200000000  0.2500000000000000  0.2180502700000000   0.6973842800000001  0.7500000000000000  0.7819497300000000   0.3443955700000000  0.7500000000000000  0.9933322999999999   0.1973842800000000  0.7500000000000000  0.7180502700000000   0.1556044300000000  0.2500000000000000  0.4933323000000000   0.6556044300000000  0.2500000000000000  0.0066677000000000   0.8443955700000000  0.7500000000000000  0.5066677000000002   0.0294270800000000  0.2500000000000000  0.8850017000000000   0.1646900400000000  0.2500000000000000  0.0595071700000000   0.3353099600000000  0.7500000000000000  0.5595071700000001   0.6646900400000000  0.2500000000000000  0.4404928300000000   0.8353099600000000  0.7500000000000000  0.9404928299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     4     1 0.000 0.000 0.000