# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ab1066a-fc02-421b-85bf-c8c7bddbe106/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 Ga2Ge4Pb3O14 / P321 (150) / materials id 636461](https://mdr.nims.go.jp/datasets/46dace96-5db9-4694-a36d-6a6d4af13862)

## 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>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   6</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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>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 Ga Ge Pb O   1.0     8.3996403300000004    0.0000000000000000    0.0000000000000000    -4.1998201599999998    7.2743019000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9549845299999999 Ga Ge Pb O   2   4   3  14Direct   0.6666666700000000  0.3333333300000000  0.9931201200000001   0.3333333300000000  0.6666666700000000  0.0068798800000000   0.2431719100000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2431719100000000  0.0000000000000000   0.7568280900000000  0.7568280900000000  0.0000000000000000   0.5710265700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5710265700000000  0.5000000000000000   0.4289734300000000  0.4289734300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3523109200000000   0.5519865700000000  0.7104753500000001  0.1686882000000000   0.2895246500000000  0.8415112200000000  0.1686882000000000   0.7918736900000000  0.9129494499999999  0.7334909900000000   0.1210757700000000  0.2081263100000000  0.7334909900000000   0.8415112200000000  0.2895246500000000  0.8313117999999999   0.8789242300000000  0.0870505500000000  0.2665090100000000   0.4480134300000000  0.1584887800000000  0.8313117999999999   0.7104753500000001  0.5519865700000000  0.8313117999999999   0.0870505500000000  0.8789242300000000  0.7334909900000000   0.9129494499999999  0.7918736900000000  0.2665090100000000   0.1584887800000000  0.4480134300000000  0.1686882000000000   0.3333333300000000  0.6666666700000000  0.6476890799999999   0.2081263100000000  0.1210757700000000  0.2665090100000000vasp-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