# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78f4a06a-958b-442d-87c0-fa0722d0d6d5/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 Rb2Be2O3 / Pnma (62) / materials id 755752](https://mdr.nims.go.jp/datasets/6d1eeea8-c534-416e-8d63-f35c0735ce20)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     3 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>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</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 Be O   1.0    10.6494055999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3591919700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7459868600000004 Rb Be O   8   8  12Direct   0.5887876200000000  0.7500000000000000  0.3744457600000000   0.6108398500000001  0.2500000000000000  0.0155345000000000   0.8891601500000000  0.7500000000000000  0.5155345000000000   0.9112123800000000  0.2500000000000000  0.8744457600000000   0.0887876200000000  0.7500000000000000  0.1255542400000000   0.1108398500000000  0.2500000000000000  0.4844655000000000   0.3891601500000000  0.7500000000000000  0.9844655000000000   0.4112123800000000  0.2500000000000000  0.6255542400000000   0.6646598400000000  0.7500000000000000  0.7838572300000000   0.7060233200000000  0.2500000000000000  0.6137397300000000   0.7939766800000000  0.7500000000000000  0.1137397300000000   0.8353401600000000  0.2500000000000000  0.2838572300000000   0.1646598400000000  0.7500000000000000  0.7161427700000000   0.2060233200000000  0.2500000000000000  0.8862602700000000   0.2939766800000000  0.7500000000000000  0.3862602700000000   0.3353401600000000  0.2500000000000000  0.2161427700000000   0.6841093499999999  0.7500000000000000  0.9828276000000000   0.6526141400000001  0.4989491900000000  0.6852351200000000   0.6526141400000001  0.0010508100000000  0.6852351200000000   0.8473858599999999  0.5010508100000000  0.1852351200000000   0.8473858599999999  0.9989491900000000  0.1852351200000000   0.8158906500000001  0.2500000000000000  0.4828276000000000   0.1841093500000000  0.7500000000000000  0.5171724000000000   0.1526141400000000  0.4989491900000000  0.8147648800000000   0.1526141400000000  0.0010508100000000  0.8147648800000000   0.3473858600000000  0.9989491900000000  0.3147648800000000   0.3473858600000000  0.5010508100000000  0.3147648800000000   0.3158906500000000  0.2500000000000000  0.0171724000000000vasp-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     4     3 0.000 0.000 0.000