# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/892592e4-9791-4b82-b648-ea830de017a3/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 Rb2Mn3Se4 / Ibam (72) / materials id 4052](https://mdr.nims.go.jp/datasets/3a349827-9487-41af-8fca-274ecfa6e690)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 Mn Se Rb   1.0     5.3035343800000003   -0.0000000000000000    0.0000000000000000    -0.0000000000000000   10.7038378999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.9366371900000008 Mn Se Rb  12  16   8Direct   0.5000000000000000  0.2462587800000000  0.2500000000000000   0.5000000000000000  0.7537412200000000  0.2500000000000000   0.5000000000000000  0.7537412200000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2462587800000000  0.7500000000000000   0.0000000000000000  0.7462587800000000  0.7500000000000000   0.0000000000000000  0.2537412200000000  0.7500000000000000   0.0000000000000000  0.2537412200000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7462587800000000  0.2500000000000000   0.2521836400000000  0.3748893000000000  0.8443280300000000   0.2521836400000000  0.6251107000000000  0.6556719700000000   0.7478163600000001  0.3748893000000000  0.6556719700000000   0.7478163600000001  0.6251107000000000  0.8443280300000000   0.7478163600000001  0.6251107000000000  0.1556719700000000   0.7478163600000001  0.3748893000000000  0.3443280300000000   0.2521836400000000  0.6251107000000000  0.3443280300000000   0.2521836400000000  0.3748893000000000  0.1556719700000000   0.7521836399999999  0.8748893000000000  0.3443280300000000   0.7521836399999999  0.1251107000000000  0.1556719700000000   0.2478163600000000  0.8748893000000000  0.1556719700000000   0.2478163600000000  0.1251107000000000  0.3443280300000000   0.2478163600000000  0.1251107000000000  0.6556719700000000   0.2478163600000000  0.8748893000000000  0.8443280300000000   0.7521836399999999  0.1251107000000000  0.8443280300000000   0.7521836399999999  0.8748893000000000  0.6556719700000000   0.2535441500000000  0.1249085900000000  0.0000000000000000   0.7535441500000000  0.3750914100000000  0.0000000000000000   0.2464558500000000  0.6249085900000000  0.0000000000000000   0.7464558500000000  0.8750914100000000  0.0000000000000000   0.7535441500000000  0.6249085900000000  0.5000000000000000   0.2535441500000000  0.8750914100000000  0.5000000000000000   0.7464558500000000  0.1249085900000000  0.5000000000000000   0.2464558500000000  0.3750914100000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     1 0.000 0.000 0.000