# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/31b63d71-503a-4544-9e1b-12027847d7d0/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 Be2BO3F / R-3c (167) / materials id 554023](https://mdr.nims.go.jp/datasets/6d7080ac-3c9c-42cd-a2de-67aa9fd4cf51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   6</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  18</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/POSCAR-unitcell Be B O F   1.0     4.4499111500000001    0.0000000000000000    0.0000000000000000    -2.2249555800000000    3.8537360999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.0271934499999986 Be B O F  12   6  18   6Direct   0.0000000000000000  0.0000000000000000  0.4370564100000000   0.6666666700000000  0.3333333300000000  0.3962769200000000   0.6666666700000000  0.3333333300000000  0.2703897400000000   0.3333333300000000  0.6666666700000000  0.2296102600000000   0.6666666700000000  0.3333333300000000  0.7703897399999999   0.3333333300000000  0.6666666700000000  0.7296102600000001   0.3333333300000000  0.6666666700000000  0.6037230800000000   0.0000000000000000  0.0000000000000000  0.5629435899999999   0.3333333300000000  0.6666666700000000  0.1037230800000000   0.0000000000000000  0.0000000000000000  0.0629435900000000   0.0000000000000000  0.0000000000000000  0.9370564100000001   0.6666666700000000  0.3333333300000000  0.8962769200000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.9758021800000000  0.4166666700000000   0.3091355100000000  0.3091355100000000  0.2500000000000000   0.0241978200000000  0.3575311600000000  0.4166666700000000   0.0000000000000000  0.6908644900000001  0.2500000000000000   0.6424688400000000  0.6666666700000000  0.4166666700000000   0.6908644900000001  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.3091355100000000  0.7500000000000000   0.9758021800000000  0.6424688400000000  0.5833333300000000   0.6908644900000001  0.6908644900000001  0.7500000000000000   0.6666666700000000  0.0241978200000000  0.5833333300000000   0.3091355100000000  0.0000000000000000  0.7500000000000000   0.3575311600000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.6424688400000000  0.0833333300000000   0.6424688400000000  0.9758021800000000  0.9166666700000000   0.3575311600000000  0.0241978200000000  0.0833333300000000   0.3333333300000000  0.3575311600000000  0.9166666700000000   0.9758021800000000  0.3333333300000000  0.0833333300000000   0.0241978200000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   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