# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c12768f-120f-43d0-9657-e5af6c7a167e/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 CsBe2BO3F2 / R32 (155) / materials id 553342](https://mdr.nims.go.jp/datasets/fdc62ba1-221b-4c57-9412-abf7e9817c9b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 F O Be B Cs   1.0     4.4658497099999996    0.0000000000000000    0.0000000000000000    -2.2329248499999999    3.8675392899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.1742845600000003 F O Be B Cs   6   9   6   3   3Direct   0.3333333300000000  0.6666666700000000  0.4010414200000000   0.6666666700000000  0.3333333300000000  0.5989585800000000   0.0000000000000000  0.0000000000000000  0.7343747500000000   0.3333333300000000  0.6666666700000000  0.9322919199999999   0.6666666700000000  0.3333333300000000  0.0677080800000000   0.0000000000000000  0.0000000000000000  0.2656252500000000   0.0000000000000000  0.3085850900000000  0.5000000000000000   0.3085850900000000  0.0000000000000000  0.5000000000000000   0.6914149100000000  0.6914149100000000  0.5000000000000000   0.6666666700000000  0.6419184200000000  0.8333333300000000   0.9752517500000000  0.3333333300000000  0.8333333300000000   0.3580815800000000  0.0247482500000000  0.8333333300000000   0.3333333300000000  0.9752517500000000  0.1666666700000000   0.6419184200000000  0.6666666700000000  0.1666666700000000   0.0247482500000000  0.3580815800000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.5261670600000000   0.3333333300000000  0.6666666700000000  0.4738329400000000   0.3333333300000000  0.6666666700000000  0.8595003900000000   0.0000000000000000  0.0000000000000000  0.8071662800000000   0.0000000000000000  0.0000000000000000  0.1928337200000000   0.6666666700000000  0.3333333300000000  0.1404996100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  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     5     5     1 0.000 0.000 0.000