# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a919fc4a-d68c-418c-8082-1d49c8a0a300/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 BaLa2BeO5 / P2_1/c (14) / materials id 18414](https://mdr.nims.go.jp/datasets/b1fad2c1-92e1-4d14-acae-adf5b500fd73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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/POSCAR-unitcell Be O Ba La   1.0     7.4681010800000003    0.0000000000000000    0.0056436700000000     0.0000000000000000    6.7629730800000001    0.0000000000000000    -0.1279774700000000    0.0000000000000000    9.8387570300000000 Be O Ba La   4  20   4   8Direct   0.7405584300000000  0.1922461800000000  0.9026649000000000   0.2594415700000000  0.6922461799999999  0.5973351000000000   0.2594415700000000  0.8077538200000001  0.0973351000000000   0.7405584300000000  0.3077538200000000  0.4026649000000000   0.2760527000000000  0.6308706200000000  0.7672862600000000   0.7237741700000000  0.9819670300000000  0.9893851800000000   0.2762258300000000  0.4819670300000000  0.5106148200000000   0.2762258300000000  0.0180329700000000  0.0106148200000000   0.7237741700000000  0.5180329699999999  0.4893851800000000   0.7239473000000001  0.3691293800000000  0.2327137400000000   0.2760527000000000  0.8691293800000000  0.2672862600000000   0.9313368800000000  0.1937016600000000  0.4372775100000000   0.7239473000000001  0.1308706200000000  0.7327137400000000   0.7171706799999999  0.8349047900000000  0.2836547500000000   0.2828293200000000  0.3349047900000000  0.2163452500000000   0.2828293200000000  0.1650952100000000  0.7163452500000000   0.0686631200000000  0.8062983400000000  0.5627224900000001   0.9313368800000000  0.3062983400000000  0.9372775100000000   0.5597287700000000  0.1815408600000000  0.4351928600000000   0.0686631200000000  0.6937016600000000  0.0627224900000000   0.5597287700000000  0.3184591400000000  0.9351928600000000   0.4402712300000000  0.6815408600000000  0.0648071400000000   0.4402712300000000  0.8184591400000000  0.5648071400000000   0.7171706799999999  0.6650952100000000  0.7836547500000000   0.9802801000000000  0.4176522900000000  0.6725616600000000   0.9802801000000000  0.0823477100000000  0.1725616600000000   0.0197199000000000  0.9176522900000000  0.8274383400000000   0.0197199000000000  0.5823477100000001  0.3274383400000000   0.7455840800000000  0.5916921200000000  0.0224334400000000   0.4767121100000000  0.5832090599999999  0.3244096700000000   0.5232878900000000  0.0832090600000000  0.1755903300000000   0.5232878900000000  0.4167909400000000  0.6755903300000000   0.4767121100000000  0.9167909400000001  0.8244096700000000   0.7455840800000000  0.9083078800000000  0.5224334400000000   0.2544159200000000  0.4083078800000000  0.9775665600000000   0.2544159200000000  0.0916921200000000  0.4775665600000000vasp-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     3     3     2 0.000 0.000 0.000