# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af43ebf4-bfed-4fff-9fd6-1d2fe167dad4/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 Na2BeB2O5 / C2/c (15) / materials id 16737](https://mdr.nims.go.jp/datasets/f4d2e61f-1a21-47e2-8c21-e18b47211f31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 B O Na   1.0     5.8105017700000001    0.0000000000000000   -0.0864830100000000     0.0000000000000000    8.1583781000000002    0.0000000000000000    -1.4024223000000000    0.0000000000000000    8.8328609599999997 Be B O Na   4   8  20   8Direct   0.5000000000000000  0.7896601400000001  0.7500000000000000   0.5000000000000000  0.2103398600000000  0.2500000000000000   0.0000000000000000  0.2896601400000000  0.7500000000000000   0.0000000000000000  0.7103398599999999  0.2500000000000000   0.8345542200000000  0.0064126000000000  0.8227973200000001   0.1654457800000000  0.0064126000000000  0.6772026799999999   0.8345542200000000  0.9935874000000000  0.3227973200000000   0.1654457800000000  0.9935874000000000  0.1772026800000000   0.3345542200000000  0.5064126000000000  0.8227973200000001   0.6654457800000000  0.5064126000000000  0.6772026799999999   0.3345542200000000  0.4935874000000000  0.3227973200000000   0.6654457800000000  0.4935874000000000  0.1772026800000000   0.3449637800000000  0.3281838300000000  0.3418980900000000   0.3449637800000000  0.6718161700000000  0.8418980899999999   0.6680290000000000  0.0895093900000000  0.3709154400000000   0.3319710000000000  0.0895093900000000  0.1290845600000000   0.3319710000000000  0.9104906100000000  0.6290845600000000   0.6680290000000000  0.9104906100000000  0.8709154400000000   0.5000000000000000  0.5745929599999999  0.2500000000000000   0.5000000000000000  0.4254070400000000  0.7500000000000000   0.6550362199999999  0.6718161700000000  0.6581019100000001   0.6550362199999999  0.3281838300000000  0.1581019100000000   0.8449637800000001  0.8281838300000000  0.3418980900000000   0.8449637800000001  0.1718161700000000  0.8418980899999999   0.1680290000000000  0.5895093900000000  0.3709154400000000   0.8319710000000000  0.5895093900000000  0.1290845600000000   0.8319710000000000  0.4104906100000000  0.6290845600000000   0.1680290000000000  0.4104906100000000  0.8709154400000000   0.0000000000000000  0.0745929600000000  0.2500000000000000   0.0000000000000000  0.9254070400000000  0.7500000000000000   0.1550362200000000  0.1718161700000000  0.6581019100000001   0.1550362200000000  0.8281838300000000  0.1581019100000000   0.4862602100000000  0.1942369000000000  0.9261547999999999   0.5137397900000000  0.1942369000000000  0.5738452000000001   0.5137397900000000  0.8057631000000001  0.0738452000000000   0.4862602100000000  0.8057631000000001  0.4261548000000000   0.9862602100000000  0.6942368999999999  0.9261547999999999   0.0137397900000000  0.6942368999999999  0.5738452000000001   0.0137397900000000  0.3057631000000000  0.0738452000000000   0.9862602100000000  0.3057631000000000  0.4261548000000000vasp-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     2     2 0.000 0.000 0.000