# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be654f85-e2bf-4ca5-a82f-559541bb52c3/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 La2Be2O5 / C2/c (15) / materials id 28072](https://mdr.nims.go.jp/datasets/95ac089e-a8a6-4e89-a30e-2ec6173194d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>  80</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 La Be O   1.0     7.5027127900000004    0.0000000000000000   -0.0205597500000000     0.0000000000000000    7.3001369100000000    0.0000000000000000    -0.1576081700000000    0.0000000000000000    7.3807112699999999 La Be O   8   8  20Direct   0.7620685600000000  0.0361795400000000  0.8043341500000000   0.2379314400000000  0.0361795400000000  0.6956658499999999   0.2379314400000000  0.9638204600000000  0.1956658500000000   0.7620685600000000  0.9638204600000000  0.3043341500000000   0.2620685600000000  0.5361795400000000  0.8043341500000000   0.7379314400000000  0.5361795400000000  0.6956658499999999   0.7379314400000000  0.4638204600000000  0.1956658500000000   0.2620685600000000  0.4638204600000000  0.3043341500000000   0.5303444100000000  0.2188794700000000  0.4700465400000000   0.4696555900000000  0.2188794700000000  0.0299534600000000   0.4696555900000000  0.7811205300000000  0.5299534600000000   0.5303444100000000  0.7811205300000000  0.9700465400000000   0.0303444100000000  0.7188794700000001  0.4700465400000000   0.9696555900000000  0.7188794700000001  0.0299534600000000   0.9696555900000000  0.2811205300000000  0.5299534600000000   0.0303444100000000  0.2811205300000000  0.9700465400000000   0.3991175500000000  0.6551829700000000  0.0850699100000000   0.6008824500000001  0.6551829700000000  0.4149300900000000   0.6008824500000001  0.3448170300000000  0.9149300900000000   0.3991175500000000  0.3448170300000000  0.5850699100000001   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.7476591100000001  0.7500000000000000   0.5000000000000000  0.2523408900000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8991175500000000  0.1551829700000000  0.0850699100000000   0.1008824500000000  0.1551829700000000  0.4149300900000000   0.1008824500000000  0.8448170300000000  0.9149300900000000   0.8991175500000000  0.8448170300000000  0.5850699100000001   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2476591100000000  0.7500000000000000   0.0000000000000000  0.7523408900000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000