# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0194b69d-8865-4bcf-9158-d49868c31ddc/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 RbBe3ZnF9 / P-6c2 (188) / materials id 17229](https://mdr.nims.go.jp/datasets/2e962936-5d71-42ca-8a51-e766c1b9fb5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</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 = 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 Be F Zn Rb   1.0     6.6998307600000002    0.0000000000000000    0.0000000000000000    -3.3499153800000001    5.8022236400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7138680199999996 Be F Zn Rb   6  18   2   2Direct   0.8767556700000000  0.6107546600000000  0.7500000000000000   0.8767556700000000  0.2660010100000000  0.2500000000000000   0.3892453400000000  0.1232443300000000  0.2500000000000000   0.7339989900000000  0.6107546600000000  0.2500000000000000   0.7339989900000000  0.1232443300000000  0.7500000000000000   0.3892453400000000  0.2660010100000000  0.7500000000000000   0.7542054200000000  0.7480859000000000  0.3811218400000000   0.2519141000000000  0.0061195100000000  0.3811218400000000   0.9938804900000000  0.2457945800000000  0.3811218400000000   0.9938804900000000  0.7480859000000000  0.6188781600000000   0.9085771800000000  0.3904583300000000  0.7500000000000000   0.6095416700000000  0.5181188500000000  0.7500000000000000   0.4818811500000000  0.0914228200000000  0.7500000000000000   0.4818811500000000  0.3904583300000000  0.2500000000000000   0.6095416700000000  0.0914228200000000  0.2500000000000000   0.9085771800000000  0.5181188500000000  0.2500000000000000   0.9938804900000000  0.7480859000000000  0.8811218400000000   0.2519141000000000  0.2457945800000000  0.6188781600000000   0.7542054200000000  0.0061195100000000  0.6188781600000000   0.7542054200000000  0.0061195100000000  0.8811218400000000   0.2519141000000000  0.2457945800000000  0.8811218400000000   0.7542054200000000  0.7480859000000000  0.1188781600000000   0.2519141000000000  0.0061195100000000  0.1188781600000000   0.9938804900000000  0.2457945800000000  0.1188781600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  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     3     2 0.000 0.000 0.000