# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a003791-03c9-4937-85c7-adb7957ccbdb/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 RbCdBr3 / Pnma (62) / materials id 27400](https://mdr.nims.go.jp/datasets/ff87c2fe-54cb-423a-bade-05c23d175dfe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Rb Cd Br   1.0     9.4037425900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1886030999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.6638880700000005 Rb Cd Br   4   4  12Direct   0.5695807399999999  0.7500000000000000  0.8267498000000000   0.4304192600000000  0.2500000000000000  0.1732502000000000   0.0695807400000000  0.7500000000000000  0.6732502000000000   0.9304192600000000  0.2500000000000000  0.3267498000000000   0.8361802500000000  0.7500000000000000  0.0564529000000000   0.1638197500000000  0.2500000000000000  0.9435471000000000   0.3361802500000000  0.7500000000000000  0.4435471000000000   0.6638197500000000  0.2500000000000000  0.5564529000000000   0.7163644400000000  0.7500000000000000  0.2099493800000000   0.2836355600000000  0.2500000000000000  0.7900506200000000   0.2163644400000000  0.7500000000000000  0.2900506200000000   0.7836355600000000  0.2500000000000000  0.7099493800000001   0.8321951800000000  0.7500000000000000  0.4964276700000000   0.1678048200000000  0.2500000000000000  0.5035723300000000   0.3321951800000000  0.7500000000000000  0.0035723300000000   0.6678048200000000  0.2500000000000000  0.9964276700000000   0.9727711500000000  0.7500000000000000  0.8986004700000000   0.0272288500000000  0.2500000000000000  0.1013995300000000   0.4727711500000000  0.7500000000000000  0.6013995300000000   0.5272288500000000  0.2500000000000000  0.3986004700000000vasp-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     5     1 0.000 0.000 0.000