# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c45dcf0b-6c48-4ec5-b458-416b32287b68/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 BaZnGeO4 / P6_3 (173) / materials id 757722](https://mdr.nims.go.jp/datasets/77f7f525-59d3-498c-8ad1-46d89a8d2a2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</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 Ba Zn Ge O   1.0     9.3268387599999993    0.0000001900000000    0.0000000000000000    -4.6634195500000004    8.0772792100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8393414600000000 Ba Zn Ge O   6   6   6  24Direct   0.3333333300000000  0.6666666700000000  0.7983910100000000   0.0000000000000000  0.0000000000000000  0.7976474400000000   0.0000000000000000  0.0000000000000000  0.2976474400000000   0.3333333300000000  0.6666666700000000  0.2663092800000000   0.6666666700000000  0.3333333300000000  0.2983910100000000   0.6666666700000000  0.3333333300000000  0.7663092800000000   0.0079474100000000  0.3403921300000000  0.9726355800000001   0.3324447300000000  0.9920525900000000  0.9726355800000001   0.6596078700000000  0.6675552700000000  0.9726355800000001   0.3403921300000000  0.3324447300000000  0.4726355800000000   0.6675552700000000  0.0079474100000000  0.4726355800000000   0.9920525900000000  0.6596078700000000  0.4726355800000000   0.0141514500000000  0.3305802800000000  0.5751211400000000   0.6694197200000001  0.6835711600000001  0.5751211400000000   0.3164288400000000  0.9858485500000000  0.5751211400000000   0.6835711600000001  0.0141514500000000  0.0751211400000000   0.3305802800000000  0.3164288400000000  0.0751211400000000   0.9858485500000000  0.6694197200000001  0.0751211400000000   0.1143478200000000  0.2234263400000000  0.0545984100000000   0.0898040500000000  0.3623116100000000  0.7621107700000000   0.1910645600000000  0.4194514800000000  0.4583089800000000   0.1027794300000000  0.5702669600000000  0.0386556400000000   0.4297330400000000  0.5325124500000000  0.0386556400000000   0.1090785200000000  0.8856521800000000  0.0545984100000000   0.2283869300000000  0.8089354400000000  0.4583089800000000   0.2725075700000000  0.9101959500000000  0.7621107700000000   0.6376883900000000  0.7274924300000001  0.7621107700000000   0.2234263400000000  0.1090785200000000  0.5545984100000000   0.5805485200000000  0.7716130700000000  0.4583089800000000   0.4674875500000000  0.8972205700000000  0.0386556400000000   0.5325124500000000  0.1027794300000000  0.5386556400000000   0.4194514800000000  0.2283869300000000  0.9583089800000000   0.7765736599999999  0.8909214800000000  0.0545984100000000   0.3623116100000000  0.2725075700000000  0.2621107700000000   0.7274924300000001  0.0898040500000000  0.2621107700000000   0.7716130700000000  0.1910645600000000  0.9583089800000000   0.8909214800000000  0.1143478200000000  0.5545984100000000   0.5702669600000000  0.4674875500000000  0.5386556400000000   0.8972205700000000  0.4297330400000000  0.5386556400000000   0.8089354400000000  0.5805485200000000  0.9583089800000000   0.9101959500000000  0.6376883900000000  0.2621107700000000   0.8856521800000000  0.7765736599999999  0.5545984100000000vasp-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