# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58246c1a-d47f-4912-acfd-e8300f5bc7d1/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 Nd2Be2SiO7 / P-42_1m (113) / materials id 9077](https://mdr.nims.go.jp/datasets/fd15606a-d707-47f4-a09e-1881f7ea48dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 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>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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/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 Be O Si Nd   1.0     7.4477690100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4477690100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8522387900000004 Be O Si Nd   4  14   2   4Direct   0.6357315800000001  0.1357315800000000  0.9627735200000000   0.8642684200000000  0.6357315800000001  0.0372264800000000   0.3642684200000000  0.8642684200000000  0.9627735200000000   0.1357315800000000  0.3642684200000000  0.0372264800000000   0.3591996500000000  0.8591996500000000  0.2889967300000000   0.1408003500000000  0.3591996500000000  0.7110032700000000   0.6408003500000000  0.1408003500000000  0.2889967300000000   0.8591996500000000  0.6408003500000000  0.7110032700000000   0.0000000000000000  0.5000000000000000  0.1710858700000000   0.5000000000000000  0.0000000000000000  0.8289141300000000   0.8352421300000000  0.0771549100000000  0.8071651300000000   0.0771549100000000  0.1647578700000000  0.1928348700000000   0.9228450900000000  0.8352421300000000  0.1928348700000000   0.1647578700000000  0.9228450900000000  0.8071651300000000   0.6647578700000000  0.5771549100000000  0.1928348700000000   0.3352421300000000  0.4228450900000000  0.1928348700000000   0.5771549100000000  0.3352421300000000  0.8071651300000000   0.4228450900000000  0.6647578700000000  0.8071651300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6600564300000000  0.8399435700000000  0.4940506200000000   0.8399435700000000  0.3399435700000000  0.5059493800000000   0.1600564300000000  0.6600564300000000  0.5059493800000000   0.3399435700000000  0.1600564300000000  0.4940506200000000vasp-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     4 0.000 0.000 0.000