# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f4351d5c-994c-40a2-a87c-5f294dff97bf/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 Be3N2 / Ia-3 (206) / materials id 18337](https://mdr.nims.go.jp/datasets/0d487846-2d76-4a7e-8dfa-a44dac59b913)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Be N   1.0     8.1183328499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1183328499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1183328499999998 Be N  48  32Direct   0.1197731900000000  0.3861364500000000  0.8541258600000000   0.8861364500000000  0.3541258600000000  0.6197731900000000   0.3541258600000000  0.6197731900000000  0.8861364500000000   0.1138635500000000  0.8541258600000000  0.8802268100000000   0.6458741400000000  0.8802268100000000  0.8861364500000000   0.8861364500000000  0.6458741400000000  0.8802268100000000   0.1458741400000000  0.6197731900000000  0.1138635500000000   0.8541258600000000  0.8802268100000000  0.1138635500000000   0.1138635500000000  0.1458741400000000  0.6197731900000000   0.1197731900000000  0.6138635500000000  0.6458741400000000   0.8802268100000000  0.1138635500000000  0.8541258600000000   0.8802268100000000  0.8861364500000000  0.6458741400000000 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0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000vasp-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     2     2     2 0.000 0.000 0.000