# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d810b468-6b12-4c16-a8a9-6001758d02a9/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 Rb2CoI4 / P2_1/m (11) / materials id 27517](https://mdr.nims.go.jp/datasets/9075e874-1e13-433a-8219-93f03e9c0d6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Co</c><c>     58.93300000</c><c>      9.00000000</c><c>  PAW_PBE Co 02Aug2007                  </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 348.358400     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 Co Rb I   1.0     7.1871601900000002    0.0000000000000000   -0.2758355000000000     0.0000000000000000    7.6366739700000004    0.0000000000000000    -3.5786878299999998    0.0000000000000000    9.8957543399999999 Co Rb I   2   4   8Direct   0.3021822400000000  0.2500000000000000  0.2170762900000000   0.6978177600000000  0.7500000000000000  0.7829237099999999   0.2855984200000000  0.7500000000000000  0.9561023800000000   0.7144015800000000  0.2500000000000000  0.0438976200000000   0.8015120600000000  0.2500000000000000  0.5919480200000000   0.1984879400000000  0.7500000000000000  0.4080519800000000   0.8341949300000000  0.7500000000000000  0.0388018600000000   0.1658050700000000  0.2500000000000000  0.9611981400000000   0.8733965400000000  0.7500000000000000  0.6218526200000001   0.1266034600000000  0.2500000000000000  0.3781473800000000   0.4642305000000000  0.0038837600000000  0.7210472600000000   0.5357695000000000  0.5038837600000000  0.2789527400000000   0.5357695000000000  0.9961162400000000  0.2789527400000000   0.4642305000000000  0.4961162400000000  0.7210472600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 348.358400     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     3     2     2 0.000 0.000 0.000