# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ffe57e0-db68-4d44-be71-6185fc11fddc/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 Rb2MgO2 / Pbcn (60) / materials id 756372](https://mdr.nims.go.jp/datasets/e37f13fc-316e-4c8e-8992-8b5a12f1172b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 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>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</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 = 525.107700     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 = 525.107700     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 Mg O   1.0    10.9875036999999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2926515399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5188394799999996 Rb Mg O   8   4   8Direct   0.1545159600000000  0.6397797800000000  0.4992658700000000   0.1545159600000000  0.3602202200000000  0.9992658700000000   0.3454840400000000  0.8602202200000000  0.9992658700000000   0.3454840400000000  0.1397797800000000  0.4992658700000000   0.6545159600000000  0.8602202200000000  0.5007341300000000   0.6545159600000000  0.1397797800000000  0.0007341300000000   0.8454840400000000  0.6397797800000000  0.0007341300000000   0.8454840400000000  0.3602202200000000  0.5007341300000000   0.0000000000000000  0.9998256500000000  0.7500000000000000   0.0000000000000000  0.0001743500000000  0.2500000000000000   0.5000000000000000  0.5001743500000000  0.2500000000000000   0.5000000000000000  0.4998256500000000  0.7500000000000000   0.0909919000000000  0.8293312100000000  0.0000778500000000   0.0909919000000000  0.1706687900000000  0.5000778500000000   0.4090081000000000  0.6706687900000000  0.5000778500000000   0.4090081000000000  0.3293312100000000  0.0000778500000000   0.5909919000000000  0.6706687900000000  0.9999221500000000   0.5909919000000000  0.3293312100000000  0.4999221500000000   0.9090081000000000  0.8293312100000000  0.4999221500000000   0.9090081000000000  0.1706687900000000  0.9999221500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     4 0.000 0.000 0.000