# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/50fd22d0-febf-43ca-bceb-d5f1eef62e84/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 BaBe2Si2O7 / Pmn2_1 (31) / materials id 12797](https://mdr.nims.go.jp/datasets/a28405a5-d403-4f16-b45b-b1052e74e65c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 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>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 O Si Ba   1.0    11.6509622900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9193052799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6723728099999997 Be O Si Ba   4  14   4   2Direct   0.2507256500000000  0.6686245399999999  0.5179918200000000   0.2492743500000000  0.3313754600000000  0.0179918200000000   0.7492743500000000  0.6686245399999999  0.5179918200000000   0.7507256500000000  0.3313754600000000  0.0179918200000000   0.0000000000000000  0.2785837700000000  0.4175838900000000   0.5000000000000000  0.7214162300000000  0.9175838900000000   0.6324699499999999  0.7710364600000000  0.3732682100000000   0.8675300500000001  0.2289635400000000  0.8732682100000000   0.3675300500000000  0.7710364600000000  0.3732682100000000   0.1324699500000000  0.2289635400000000  0.8732682100000000   0.6382233399999999  0.1474555200000000  0.9609619500000000   0.8617766600000000  0.8525444799999999  0.4609619500000000   0.1382233400000000  0.8525444799999999  0.4609619500000000   0.3617766600000000  0.1474555200000000  0.9609619500000000   0.7755098300000001  0.3656439600000000  0.3688959500000000   0.7244901699999999  0.6343560400000000  0.8688959500000000   0.2755098300000000  0.6343560400000000  0.8688959500000000   0.2244901700000000  0.3656439600000000  0.3688959500000000   0.3715619700000000  0.8256816499999999  0.0311600200000000   0.1284380300000000  0.1743183500000000  0.5311600200000000   0.8715619700000000  0.1743183500000000  0.5311600200000000   0.6284380300000000  0.8256816499999999  0.0311600200000000   0.0000000000000000  0.7023362900000000  0.0082602000000000   0.5000000000000000  0.2976637100000000  0.5082602000000001vasp-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     4 0.000 0.000 0.000