# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/041659ee-ea69-46c1-9039-3840a6353adb/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 Rb4CdBr6 / R-3c (167) / materials id 28315](https://mdr.nims.go.jp/datasets/783bcfa7-d6a5-4cc3-ad6c-83fd046d2401)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <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>   6</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd   1.0    12.9602463199999995    0.0000000000000000    0.0000000000000000    -6.4801231699999997   11.2239025500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2494940200000002 Br Rb Cd  36  24   6Direct   0.3635093600000000  0.5073246700000000  0.0675542700000000   0.1438153100000000  0.6364906400000000  0.0675542700000000   0.4926753300000000  0.8561846900000000  0.0675542700000000   0.8406580100000001  0.0301760300000000  0.0991124000000000   0.1895180200000000  0.1593419900000000  0.0991124000000000   0.9698239700000000  0.8104819800000000  0.0991124000000000   0.3031573100000000  0.8260086600000001  0.2657790700000000   0.5228513500000000  0.6968426900000000  0.2657790700000000   0.1739913400000000  0.4771486500000000  0.2657790700000000   0.8260086600000001  0.3031573100000000  0.2342209300000000   0.6968426900000000  0.5228513500000000  0.2342209300000000   0.4771486500000000  0.1739913400000000  0.2342209300000000   0.0301760300000000  0.8406580100000001  0.4008876000000000   0.8104819800000000  0.9698239700000000  0.4008876000000000   0.1593419900000000  0.1895180200000000  0.4008876000000000   0.5073246700000000  0.3635093600000000  0.4324457300000000   0.8561846900000000  0.4926753300000000  0.4324457300000000   0.6364906400000000  0.1438153100000000  0.4324457300000000   0.9698239700000000  0.1593419900000000  0.5991124000000000   0.1895180200000000  0.0301760300000000  0.5991124000000000   0.8406580100000001  0.8104819800000000  0.5991124000000000   0.4926753300000000  0.6364906400000000  0.5675542700000000   0.3635093600000000  0.8561846900000000  0.5675542700000000   0.1438153100000000  0.5073246700000000  0.5675542700000000   0.6968426900000000  0.1739913400000000  0.7342209300000000   0.4771486500000000  0.3031573100000000  0.7342209300000000   0.8260086600000001  0.5228513500000000  0.7342209300000000   0.1739913400000000  0.6968426900000000  0.7657790700000000   0.5228513500000000  0.8260086600000001  0.7657790700000000   0.3031573100000000  0.4771486500000000  0.7657790700000000   0.6364906400000000  0.4926753300000000  0.9324457300000000   0.8561846900000000  0.3635093600000000  0.9324457300000000   0.5073246700000000  0.1438153100000000  0.9324457300000000   0.1593419900000000  0.9698239700000000  0.9008876000000000   0.0301760300000000  0.1895180200000000  0.9008876000000000   0.8104819800000000  0.8406580100000001  0.9008876000000000   0.2885790600000000  0.9552457300000000  0.0833333300000000   0.6666666700000000  0.7114209400000000  0.0833333300000000   0.0447542700000000  0.3333333300000000  0.0833333300000000   0.3780876000000000  0.3780876000000000  0.2500000000000000   0.0000000000000000  0.6219124000000000  0.2500000000000000   0.6219124000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.9552457300000000  0.2885790600000000  0.4166666700000000   0.3333333300000000  0.0447542700000000  0.4166666700000000   0.7114209400000000  0.6666666700000000  0.4166666700000000   0.0447542700000000  0.7114209400000000  0.5833333300000000   0.6666666700000000  0.9552457300000000  0.5833333300000000   0.2885790600000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6219124000000000  0.6219124000000000  0.7500000000000000   0.0000000000000000  0.3780876000000000  0.7500000000000000   0.3780876000000000  0.0000000000000000  0.7500000000000000   0.7114209400000000  0.0447542700000000  0.9166666700000000   0.3333333300000000  0.2885790600000000  0.9166666700000000   0.9552457300000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   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  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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