# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ba501ac-74af-4069-921c-1d22d99ef071/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 RbBa4Sb3O / I4/mcm (140) / materials id 559270](https://mdr.nims.go.jp/datasets/ed0b1ca9-41a1-4255-a57a-a8a9ac71dee5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</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/POSCAR-unitcell Rb Ba Sb O   1.0     8.9178584500000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9178584500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4519440400000008 Rb Ba Sb O   4  16  12   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1581692300000000  0.3418307700000000  0.1544105000000000   0.8418307700000001  0.6581692299999999  0.1544105000000000   0.6581692299999999  0.8418307700000001  0.3455895000000000   0.3418307700000000  0.8418307700000001  0.1544105000000000   0.3418307700000000  0.1581692300000000  0.3455895000000000   0.6581692299999999  0.1581692300000000  0.1544105000000000   0.1581692300000000  0.6581692299999999  0.3455895000000000   0.8418307700000001  0.3418307700000000  0.3455895000000000   0.6581692299999999  0.8418307700000001  0.6544105000000000   0.3418307700000000  0.1581692300000000  0.6544105000000000   0.1581692300000000  0.3418307700000000  0.8455895000000000   0.8418307700000001  0.3418307700000000  0.6544105000000000   0.8418307700000001  0.6581692299999999  0.8455895000000000   0.1581692300000000  0.6581692299999999  0.6544105000000000   0.6581692299999999  0.1581692300000000  0.8455895000000000   0.3418307700000000  0.8418307700000001  0.8455895000000000   0.8860262600000000  0.6139737400000000  0.5000000000000000   0.3860262600000000  0.8860262600000000  0.5000000000000000   0.1139737400000000  0.3860262600000000  0.5000000000000000   0.6139737400000000  0.1139737400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3860262600000000  0.1139737400000000  0.0000000000000000   0.8860262600000000  0.3860262600000000  0.0000000000000000   0.6139737400000000  0.8860262600000000  0.0000000000000000   0.1139737400000000  0.6139737400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000vasp-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     2     2     1 0.000 0.000 0.000