# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15022c1a-a6df-4cd4-953f-2a330aa9e2a6/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 KBe2BO3F2 / R32 (155) / materials id 6870](https://mdr.nims.go.jp/datasets/4f817e40-aa6c-4e12-88fc-04f9c0852473)

## 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>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>  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>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 B O F K   1.0     4.4345337300000001    0.0000000000000000    0.0000000000000000    -2.2172668600000001    3.8404188600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.0041355699999990 Be B O F K   6   3   9   6   3Direct   0.6666666700000000  0.3333333300000000  0.1365016400000000   0.0000000000000000  0.0000000000000000  0.1968317000000000   0.3333333300000000  0.6666666700000000  0.4698349700000000   0.6666666700000000  0.3333333300000000  0.5301650300000000   0.0000000000000000  0.0000000000000000  0.8031683000000001   0.3333333300000000  0.6666666700000000  0.8634983600000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0233457400000000  0.6666666700000000  0.1666666700000000   0.6433209300000000  0.9766542600000000  0.1666666700000000   0.3333333300000000  0.3566790700000000  0.1666666700000000   0.6900124100000000  0.0000000000000000  0.5000000000000000   0.3099875900000000  0.3099875900000000  0.5000000000000000   0.0000000000000000  0.6900124100000000  0.5000000000000000   0.3566790700000000  0.3333333300000000  0.8333333300000000   0.9766542600000000  0.6433209300000000  0.8333333300000000   0.6666666700000000  0.0233457400000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.0558541600000000   0.0000000000000000  0.0000000000000000  0.2774791700000000   0.3333333300000000  0.6666666700000000  0.3891875000000000   0.6666666700000000  0.3333333300000000  0.6108125000000000   0.0000000000000000  0.0000000000000000  0.7225208300000000   0.3333333300000000  0.6666666700000000  0.9441458400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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