# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed4ad5df-40f7-4546-9f1a-30f886c96944/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 RbCO2 / Pbam (55) / materials id 556872](https://mdr.nims.go.jp/datasets/d8a22b27-b7d1-441a-b0b7-1f1fad8a3905)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb C O   1.0     6.3117322199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3471278800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.6118083699999999 Rb C O   4   4   8Direct   0.0961336900000000  0.1512106700000000  0.5000000000000000   0.4038663100000000  0.6512106700000000  0.5000000000000000   0.9038663100000000  0.8487893300000000  0.5000000000000000   0.5961336900000000  0.3487893300000000  0.5000000000000000   0.0685279000000000  0.4416123100000000  0.0000000000000000   0.5685279000000000  0.0583876900000000  0.0000000000000000   0.9314721000000000  0.5583876900000000  0.0000000000000000   0.4314721000000000  0.9416123100000000  0.0000000000000000   0.4681023200000000  0.1551431600000000  0.0000000000000000   0.2677840000000000  0.4535251800000000  0.0000000000000000   0.2322160000000000  0.9535251800000000  0.0000000000000000   0.9681023200000000  0.3448568400000000  0.0000000000000000   0.0318976800000000  0.6551431599999999  0.0000000000000000   0.5318976799999999  0.8448568400000001  0.0000000000000000   0.7322160000000000  0.5464748200000000  0.0000000000000000   0.7677840000000000  0.0464748200000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5 0.000 0.000 0.000