# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f62eb4b3-6f56-418f-8299-a9f074872331/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 NaBeO2 / C2/c (15) / materials id 753443](https://mdr.nims.go.jp/datasets/eb7ef164-8249-40a9-941b-6060b50809f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  64</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 Na Be O   1.0     5.8096878800000002    0.0000000000000000    0.0146501100000000     0.0000000000000000   13.8697163700000008    0.0000000000000000    -2.1690973699999998    0.0000000000000000    3.7702415399999998 Na Be O   8   8  16Direct   0.0000000000000000  0.4312763900000000  0.7500000000000000   0.0000000000000000  0.6905877100000000  0.7500000000000000   0.0000000000000000  0.3094122900000000  0.2500000000000000   0.0000000000000000  0.5687236099999999  0.2500000000000000   0.5000000000000000  0.9312763900000000  0.7500000000000000   0.5000000000000000  0.1905877100000000  0.7500000000000000   0.5000000000000000  0.8094122900000000  0.2500000000000000   0.5000000000000000  0.0687236100000000  0.2500000000000000   0.5000000000000000  0.4858447000000000  0.7500000000000000   0.5000000000000000  0.6453140300000000  0.7500000000000000   0.5000000000000000  0.3546859700000000  0.2500000000000000   0.5000000000000000  0.5141553000000000  0.2500000000000000   0.0000000000000000  0.9858447000000000  0.7500000000000000   0.0000000000000000  0.1453140300000000  0.7500000000000000   0.0000000000000000  0.8546859700000000  0.2500000000000000   0.0000000000000000  0.0141553000000000  0.2500000000000000   0.7130259000000000  0.7088258000000001  0.0789099600000000   0.3358397600000000  0.4339383100000000  0.3667391400000000   0.7130259000000000  0.2911742000000000  0.5789099600000001   0.3358397600000000  0.5660616900000000  0.8667391400000000   0.6641602400000000  0.4339383100000000  0.1332608600000000   0.2869741000000000  0.7088258000000001  0.4210900400000000   0.6641602400000000  0.5660616900000000  0.6332608600000000   0.2869741000000000  0.2911742000000000  0.9210900399999999   0.2130259000000000  0.2088258000000000  0.0789099600000000   0.8358397600000000  0.9339383100000000  0.3667391400000000   0.2130259000000000  0.7911741999999999  0.5789099600000001   0.8358397600000000  0.0660616900000000  0.8667391400000000   0.1641602400000000  0.9339383100000000  0.1332608600000000   0.7869741000000000  0.2088258000000000  0.4210900400000000   0.1641602400000000  0.0660616900000000  0.6332608600000000   0.7869741000000000  0.7911741999999999  0.9210900399999999vasp-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     4     1     5 0.000 0.000 0.000