# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/009552b1-a567-454e-9ac0-5493f90acd91/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 / Pnma (62) / materials id 6383](https://mdr.nims.go.jp/datasets/db6b4067-3dcd-4aa1-a95c-ed9c1521b4c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  84</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/POSCAR-unitcell Ba Be Si O   1.0     9.8164952900000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6777555500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6736314400000003 Ba Be Si O   4   8   8  28Direct   0.1522231200000000  0.7500000000000000  0.7502230100000000   0.8477768800000001  0.2500000000000000  0.2497769900000000   0.6522231199999999  0.7500000000000000  0.7497769900000000   0.3477768800000000  0.2500000000000000  0.2502230100000000   0.6631019700000000  0.5008414600000000  0.1996104200000000   0.8368980300000000  0.0008414600000000  0.6996104200000000   0.3368980300000000  0.0008414600000000  0.8003895800000000   0.8368980300000000  0.4991585400000000  0.6996104200000000   0.1631019700000000  0.9991585400000000  0.3003895800000000   0.6631019700000000  0.9991585400000000  0.1996104200000000   0.3368980300000000  0.4991585400000000  0.8003895800000000   0.1631019700000000  0.5008414600000000  0.3003895800000000   0.5877916500000000  0.1217280800000000  0.6971248999999999   0.4122083500000000  0.8782719200000000  0.3028751000000000   0.9122083500000000  0.6217280800000000  0.1971249000000000   0.0877916500000000  0.3782719200000000  0.8028751000000001   0.4122083500000000  0.6217280800000000  0.3028751000000000   0.9122083500000000  0.8782719200000000  0.1971249000000000   0.0877916500000000  0.1217280800000000  0.8028751000000001   0.5877916500000000  0.3782719200000000  0.6971248999999999   0.1870091400000000  0.4724402900000000  0.6454303100000001   0.0718502200000000  0.6154862500000000  0.2810073600000000   0.8129908600000000  0.9724402900000000  0.3545696900000000   0.6870091400000000  0.4724402900000000  0.8545696899999999   0.1870091400000000  0.0275597100000000  0.6454303100000001   0.5718502200000000  0.6154862500000000  0.2189926400000000   0.1077034600000000  0.1133244500000000  0.1474647800000000   0.9281497800000000  0.3845137500000000  0.7189926400000000   0.1467295800000000  0.2500000000000000  0.7058606900000000   0.0718502200000000  0.8845137500000000  0.2810073600000000   0.4281497800000000  0.1154862500000000  0.7810073600000000   0.6077034600000000  0.3866755500000000  0.3525352200000000   0.8532704200000000  0.7500000000000000  0.2941393100000000   0.3129908600000000  0.9724402900000000  0.1454303100000000   0.3922965400000000  0.6133244500000000  0.6474647800000000   0.4281497800000000  0.3845137500000000  0.7810073600000000   0.1077034600000000  0.3866755500000000  0.1474647800000000   0.5718502200000000  0.8845137500000000  0.2189926400000000   0.6467295800000000  0.2500000000000000  0.7941393100000000   0.9281497800000000  0.1154862500000000  0.7189926400000000   0.6077034600000000  0.1133244500000000  0.3525352200000000   0.6870091400000000  0.0275597100000000  0.8545696899999999   0.3532704200000000  0.7500000000000000  0.2058606900000000   0.8922965400000000  0.6133244500000000  0.8525352200000000   0.3922965400000000  0.8866755500000000  0.6474647800000000   0.8129908600000000  0.5275597100000000  0.3545696900000000   0.8922965400000000  0.8866755500000000  0.8525352200000000   0.3129908600000000  0.5275597100000000  0.1454303100000000vasp-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     2     4 0.000 0.000 0.000