# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a2608b1-ddaf-460d-be8e-de2f506cdbe7/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 Na2Be2O3 / P2_1/c (14) / materials id 754663](https://mdr.nims.go.jp/datasets/41be5261-7e28-4a22-b58c-5c8f958dcd54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</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/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 Na Be O   1.0     4.9165730600000002    0.0000000000000000   -0.0134782300000000     0.0000000000000000    5.2230373200000004    0.0000000000000000    -2.1032357699999999    0.0000000000000000    4.9164280700000003 Na Be O   4   4   6Direct   0.1881624400000000  0.6243325800000000  0.9275574600000001   0.1881624400000000  0.8756674200000000  0.4275574600000000   0.8118375600000001  0.1243325800000000  0.5724425399999999   0.8118375600000001  0.3756674200000000  0.0724425400000000   0.3317824000000000  0.3983292600000000  0.5714243800000001   0.6682176000000000  0.8983292600000000  0.9285756200000000   0.3317824000000000  0.1016707400000000  0.0714243800000000   0.6682176000000000  0.6016707400000000  0.4285756200000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4114450400000000  0.1478828800000000  0.7934852800000000   0.5885549600000000  0.6478828800000000  0.7065147199999999   0.4114450400000000  0.3521171200000000  0.2934852800000000   0.5885549600000000  0.8521171200000000  0.2065147200000000vasp-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     4     4     4 0.000 0.000 0.000