# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e5755e5-2b3f-4c11-a868-b5fea4de6f01/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 Ge4PbO9 / P321 (150) / materials id 541156](https://mdr.nims.go.jp/datasets/33615c34-b609-4036-a1a7-da3b93e2816c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  81</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 Pb Ge O   1.0    11.3746491200000008    0.0000000000000000    0.0000000000000000    -5.6873245700000004    9.8507350900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7921171600000001 Pb Ge O   3  12  27Direct   0.6738386500000000  0.6738386500000000  0.0000000000000000   0.3261613500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3261613500000000  0.0000000000000000   0.6584220100000000  0.1500692600000000  0.3982759100000000   0.8499307400000000  0.5083527500000000  0.3982759100000000   0.4916472500000000  0.3415779900000000  0.3982759100000000   0.1500692600000000  0.6584220100000000  0.6017240900000000   0.5083527500000000  0.8499307400000000  0.6017240900000000   0.3415779900000000  0.4916472500000000  0.6017240900000000   0.1795119700000000  0.1795119700000000  0.5000000000000000   0.8204880300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.8204880300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8886104400000000   0.3333333300000000  0.6666666700000000  0.1113895600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.9414996700000000  0.0957098600000000  0.7615604000000000   0.9042901400000000  0.8457898300000000  0.7615604000000000   0.1542101700000000  0.0585003300000000  0.7615604000000000   0.0957098600000000  0.9414996700000000  0.2384396000000000   0.8457898300000000  0.9042901400000000  0.2384396000000000   0.0585003300000000  0.1542101700000000  0.2384396000000000   0.7836162700000000  0.1081620900000000  0.2900526600000000   0.8918379100000000  0.6754541700000001  0.2900526600000000   0.3245458300000000  0.2163837300000000  0.2900526600000000   0.1081620900000000  0.7836162700000000  0.7099473400000000   0.6754541700000001  0.8918379100000000  0.7099473400000000   0.2163837300000000  0.3245458300000000  0.7099473400000000   0.7524869900000000  0.2627672800000000  0.6670445899999999   0.7372327200000000  0.4897197100000000  0.6670445899999999   0.5102802900000001  0.2475130100000000  0.6670445899999999   0.2627672800000000  0.7524869900000000  0.3329554100000000   0.4897197100000000  0.7372327200000000  0.3329554100000000   0.2475130100000000  0.5102802900000001  0.3329554100000000   0.5764335800000000  0.1796895500000000  0.1189840800000000   0.8203104500000000  0.3967440300000000  0.1189840800000000   0.6032559700000000  0.4235664200000000  0.1189840800000000   0.1796895500000000  0.5764335800000000  0.8810159200000000   0.3967440300000000  0.8203104500000000  0.8810159200000000   0.4235664200000000  0.6032559700000000  0.8810159200000000   0.4900409200000000  0.4900409200000000  0.5000000000000000   0.5099590800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5099590800000000  0.5000000000000000vasp-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     4 0.000 0.000 0.000