# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1a7b1e0-f166-42c1-8031-a3acdf44cbc6/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 Al22PbO34 / P2_1/m (11) / materials id 530984](https://mdr.nims.go.jp/datasets/98ce23ea-e6d3-4799-b940-b7edf950c9be)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 44Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 68O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 2Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 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 Al O Pb 1.0 9.7150911799999999 0.0000000000000000 0.0163667400000000 0.0000000000000000 11.2303919400000005 0.0000000000000000 -3.1781470199999999 0.0000000000000000 11.3516975000000002 Al O Pb 44 68 2Direct 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.6546906000000000 0.8753738500000000 0.7151168200000000 0.9021184300000000 0.9997210700000000 0.7153445400000000 0.6499014000000001 0.9991875300000000 0.4502345900000000 0.5515682399999999 0.9988616900000000 0.1493926400000000 0.4484317600000000 0.0011383100000000 0.8506073600000000 0.1509018700000000 0.6237890699999999 0.7055353000000000 0.1509018700000000 0.8762109300000001 0.7055353000000000 0.4019801600000000 0.7500000000000000 0.7097164600000000 0.3500986000000000 0.0008124700000000 0.5497654100000000 0.1490720500000000 0.7500000000000000 0.4465637500000000 0.5001940800000000 0.7500000000000000 0.5012605500000000 0.0978815700000000 0.0002789300000000 0.2846554600000000 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0.4995951100000000 0.7861132100000000 0.5905977000000000 0.7500000000000000 0.7824397300000000 0.2013554300000000 0.2500000000000000 0.6113564499999999 0.1894685600000000 0.5021444400000000 0.5986880800000001 0.4516963800000000 0.6327463900000000 0.5999182599999999 0.4544836900000000 0.3666781000000000 0.5982894400000001 0.0454197300000000 0.1186434100000000 0.4012273800000000 0.0454197300000000 0.3813565900000000 0.4012273800000000 0.3112239500000000 0.2500000000000000 0.4004551900000000 0.2969936800000000 0.4985728800000000 0.3898436600000000 0.8995232600000000 0.2500000000000000 0.2114302200000000 0.1551246600000000 0.3746653900000000 0.2096477400000000 0.1551246600000000 0.1253346100000000 0.2096477400000000 0.9515899700000000 0.2500000000000000 0.0016299500000000 0.8416217900000000 0.3757429900000000 0.7872271399999999 0.8416217900000000 0.1242570100000000 0.7872271399999999 0.0943111500000000 0.2500000000000000 0.7935106100000000 0.0927451200000000 0.5021977300000000 0.7822986000000001 0.7030063200000001 0.9985728800000000 0.6101563400000001 0.6878743700000001 0.2500000000000000 0.5991580300000000 0.9553597500000000 0.3828582100000000 0.6003600800000000 0.9553597500000000 0.1171417900000000 0.6003600800000000 0.5483036200000000 0.1327463900000000 0.4000817400000000 0.7971300500000000 0.2500000000000000 0.3913899000000000 0.4067485200000000 0.9995951100000000 0.2138867900000000 0.6586861399999999 0.1295222300000000 0.2056914200000000 0.3431581800000000 0.1250468700000000 0.7865561900000000 0.5924887700000000 0.2500000000000000 0.7841916500000000 0.4544836900000000 0.1333219000000000 0.5982894400000001 0.0927451200000000 0.9978022700000000 0.7822986000000001 0.2955749300000000 0.7500000000000000 0.9700377500000000 0.7044250700000000 0.2500000000000000 0.0299622500000000vasp-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