# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2564da23-186f-4023-b25d-41347cab3e34/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 RbPb2Br5 / I4/mcm (140) / materials id 23043](https://mdr.nims.go.jp/datasets/fa07751d-9290-4ece-86aa-5abcc70f1eea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  32</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/POSCAR-unitcell Br Rb Pb   1.0     8.3236139599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3236139599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5891537400000004 Br Rb Pb  20   4   8Direct   0.8466935500000000  0.3466935500000000  0.1339462300000000   0.3466935500000000  0.8466935500000000  0.3660537700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6533064500000000  0.1533064500000000  0.3660537700000000   0.1533064500000000  0.3466935500000000  0.3660537700000000   0.8466935500000000  0.6533064500000000  0.3660537700000000   0.3466935500000000  0.1533064500000000  0.1339462300000000   0.1533064500000000  0.6533064500000000  0.1339462300000000   0.6533064500000000  0.8466935500000000  0.1339462300000000   0.3466935500000000  0.8466935500000000  0.6339462300000001   0.8466935500000000  0.3466935500000000  0.8660537699999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1533064500000000  0.6533064500000000  0.8660537699999999   0.6533064500000000  0.8466935500000000  0.8660537699999999   0.3466935500000000  0.1533064500000000  0.8660537699999999   0.8466935500000000  0.6533064500000000  0.6339462300000001   0.6533064500000000  0.1533064500000000  0.6339462300000001   0.1533064500000000  0.3466935500000000  0.6339462300000001   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.6615557200000000  0.8384442800000000  0.5000000000000000   0.1615557200000000  0.6615557200000000  0.5000000000000000   0.3384442800000000  0.1615557200000000  0.5000000000000000   0.8384442800000000  0.3384442800000000  0.5000000000000000   0.1615557200000000  0.3384442800000000  0.0000000000000000   0.6615557200000000  0.1615557200000000  0.0000000000000000   0.8384442800000000  0.6615557200000000  0.0000000000000000   0.3384442800000000  0.8384442800000000  0.0000000000000000vasp-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     2     1 0.000 0.000 0.000