# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ec00759b-ee56-434c-9ddb-c5bfcac2c114/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 Rb4CdCl6 / R-3c (167) / materials id 22930](https://mdr.nims.go.jp/datasets/2b0437b6-a613-4424-a685-97abd2571bb1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Cl Rb Cd   1.0    12.3912703600000000    0.0000000000000000    0.0000000000000000    -6.1956351800000000   10.7311549100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5470654199999991 Cl Rb Cd  36  24   6Direct   0.1464050800000000  0.6387551000000000  0.0683431600000000   0.3612449000000000  0.5076499900000000  0.0683431600000000   0.4923500100000000  0.8535949200000000  0.0683431600000000   0.1869282500000000  0.1590166800000000  0.0983235000000000   0.8409833200000000  0.0279115700000000  0.0983235000000000   0.9720884300000000  0.8130717500000000  0.0983235000000000   0.5202615800000000  0.6945782400000000  0.2649901700000000   0.3054217600000000  0.8256833500000000  0.2649901700000000   0.1743166500000000  0.4797384200000000  0.2649901700000000   0.4797384200000000  0.1743166500000000  0.2350098300000000   0.6945782400000000  0.5202615800000000  0.2350098300000000   0.8256833500000000  0.3054217600000000  0.2350098300000000   0.8130717500000000  0.9720884300000000  0.4016765000000000   0.0279115700000000  0.8409833200000000  0.4016765000000000   0.1590166800000000  0.1869282500000000  0.4016765000000000   0.8535949200000000  0.4923500100000000  0.4316568400000000   0.5076499900000000  0.3612449000000000  0.4316568400000000   0.6387551000000000  0.1464050800000000  0.4316568400000000   0.1869282500000000  0.0279115700000000  0.5983235000000000   0.9720884300000000  0.1590166800000000  0.5983235000000000   0.8409833200000000  0.8130717500000000  0.5983235000000000   0.1464050800000000  0.5076499900000000  0.5683431600000000   0.3612449000000000  0.8535949200000000  0.5683431600000000   0.4923500100000000  0.6387551000000000  0.5683431600000000   0.4797384200000000  0.3054217600000000  0.7350098300000000   0.6945782400000000  0.1743166500000000  0.7350098300000000   0.8256833500000000  0.5202615800000000  0.7350098300000000   0.5202615800000000  0.8256833500000000  0.7649901700000000   0.1743166500000000  0.6945782400000000  0.7649901700000000   0.3054217600000000  0.4797384200000000  0.7649901700000000   0.8535949200000000  0.3612449000000000  0.9316568400000000   0.6387551000000000  0.4923500100000000  0.9316568400000000   0.5076499900000000  0.1464050800000000  0.9316568400000000   0.8130717500000000  0.8409833200000000  0.9016765000000000   0.0279115700000000  0.1869282500000000  0.9016765000000000   0.1590166800000000  0.9720884300000000  0.9016765000000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3747915900000000  0.3747915900000000  0.2500000000000000   0.6252084099999999  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6252084099999999  0.2500000000000000   0.2918750700000000  0.9585417400000000  0.0833333300000000   0.0414582600000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.7081249300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0414582600000000  0.7081249300000000  0.5833333300000000   0.2918750700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9585417400000000  0.5833333300000000   0.9585417400000000  0.2918750700000000  0.4166666700000000   0.7081249300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0414582600000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.7081249300000000  0.0414582600000000  0.9166666700000000   0.9585417400000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.2918750700000000  0.9166666700000000   0.6252084099999999  0.6252084099999999  0.7500000000000000   0.3747915900000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3747915900000000  0.7500000000000000   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 = 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