# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfb55ece-c4e0-4277-b3f0-ff2542013691/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 Sr2Be2B2O7 / P-6c2 (188) / materials id 556498](https://mdr.nims.go.jp/datasets/2725bc62-fdd3-48a6-94c0-374460752fc4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</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>  56</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 Sr Be B O   1.0     4.6839348500000000    0.0000000000000000    0.0000000000000000    -2.3419674300000000    4.0564065700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4252710799999999 Sr Be B O   4   4   4  14Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.6018516300000001   0.3333333300000000  0.6666666700000000  0.3981483700000000   0.3333333300000000  0.6666666700000000  0.1018516300000000   0.3333333300000000  0.6666666700000000  0.8981483700000000   0.6666666700000000  0.3333333300000000  0.1355688900000000   0.6666666700000000  0.3333333300000000  0.3644311100000000   0.6666666700000000  0.3333333300000000  0.8644311099999999   0.6666666700000000  0.3333333300000000  0.6355688900000001   0.9758543000000000  0.3651706200000000  0.6366034000000000   0.3893163200000000  0.0241457000000000  0.6366034000000000   0.6348293800000000  0.6106836800000000  0.6366034000000000   0.9758543000000000  0.6106836800000000  0.3633966000000000   0.3893163200000000  0.3651706200000000  0.3633966000000000   0.6348293800000000  0.6106836800000000  0.8633966000000000   0.6348293800000000  0.0241457000000000  0.1366034000000000   0.3893163200000000  0.0241457000000000  0.8633966000000000   0.6348293800000000  0.0241457000000000  0.3633966000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3893163200000000  0.3651706200000000  0.1366034000000000   0.9758543000000000  0.6106836800000000  0.1366034000000000   0.9758543000000000  0.3651706200000000  0.8633966000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000vasp-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     5     5     1 0.000 0.000 0.000