# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ea1db44-a6d9-4a2f-9d52-c06450c01ede/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 LiAl(PO3)4 / Pbcn (60) / materials id 559987](https://mdr.nims.go.jp/datasets/6afd6226-2872-436e-9d39-f1d7be5dc77a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Li 7.01000000 3.00000000 PAW_PBE Li_sv 10Sep2004 8Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 648.744200 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 Li Al P O 1.0 12.4580777400000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.2851323000000008 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.9772112899999996 Li Al P O 4 4 16 48Direct 0.0000000000000000 0.0079901400000000 0.7500000000000000 0.5000000000000000 0.4920098600000000 0.2500000000000000 0.5000000000000000 0.5079901400000000 0.7500000000000000 0.0000000000000000 0.9920098600000000 0.2500000000000000 0.5000000000000000 0.1325657500000000 0.2500000000000000 0.0000000000000000 0.3674342500000000 0.7500000000000000 0.0000000000000000 0.6325657499999999 0.2500000000000000 0.5000000000000000 0.8674342500000000 0.7500000000000000 0.3617549900000000 0.3187427100000000 0.0056957500000000 0.6382450100000000 0.6812572900000000 0.9943042500000000 0.1382450100000000 0.1812572900000000 0.5056957500000000 0.1479830200000000 0.5349564900000000 0.5107279900000000 0.8520169800000000 0.5349564900000000 0.9892720100000000 0.6479830200000001 0.9650435100000000 0.4892720100000000 0.6382450100000000 0.3187427100000000 0.4943042500000000 0.3520169800000000 0.9650435100000000 0.0107279900000000 0.8520169800000000 0.4650435100000000 0.4892720100000000 0.6479830200000001 0.0349564900000000 0.9892720100000000 0.3520169800000000 0.0349564900000000 0.5107279900000000 0.1479830200000000 0.4650435100000000 0.0107279900000000 0.8617549900000000 0.8187427100000000 0.4943042500000000 0.1382450100000000 0.8187427100000000 0.0056957500000000 0.8617549900000000 0.1812572900000000 0.9943042500000000 0.3617549900000000 0.6812572900000000 0.5056957500000000 0.0667158800000000 0.5267966300000000 0.6338131700000000 0.8970482100000000 0.9095350300000000 0.6264629900000001 0.1029517900000000 0.0904649700000000 0.3735370100000000 0.8797414000000000 0.3659406300000000 0.6232487000000000 0.0624539100000000 0.1987522900000000 0.6366996600000000 0.9332841199999999 0.5267966300000000 0.8661868300000000 0.6202586000000000 0.1340593700000000 0.1232487000000000 0.9332841199999999 0.4732033700000000 0.3661868300000000 0.3970482100000000 0.5904649700000000 0.3735370100000000 0.2441062500000000 0.8962780000000000 0.0799913300000000 0.5667158800000001 0.9732033700000000 0.3661868300000000 0.7558937500000000 0.8962780000000000 0.4200086700000000 0.4375460900000000 0.3012477100000000 0.1366996600000000 0.6029517900000000 0.5904649700000000 0.1264629900000000 0.8970482100000000 0.0904649700000000 0.1264629900000000 0.6202586000000000 0.8659406300000000 0.6232487000000000 0.4332841200000000 0.9732033700000000 0.1338131700000000 0.7441062500000000 0.6037220000000000 0.9200086700000000 0.3797414000000000 0.1340593700000000 0.3767513000000000 0.1803399300000000 0.3572430600000000 0.4587982800000000 0.8797414000000000 0.6340593700000000 0.1232487000000000 0.4332841200000000 0.0267966300000000 0.6338131700000000 0.0624539100000000 0.8012477099999999 0.1366996600000000 0.3196600700000000 0.8572430600000001 0.4587982800000000 0.3970482100000000 0.4095350300000000 0.8735370099999999 0.1202586000000000 0.6340593700000000 0.3767513000000000 0.6029517900000000 0.4095350300000000 0.6264629900000001 0.3797414000000000 0.8659406300000000 0.8767513000000000 0.5624539100000000 0.6987522900000001 0.8633003400000000 0.1202586000000000 0.3659406300000000 0.8767513000000000 0.0667158800000000 0.4732033700000000 0.1338131700000000 0.7441062500000000 0.3962780000000000 0.4200086700000000 0.6803399299999999 0.1427569400000000 0.5412017200000000 0.5667158800000001 0.0267966300000000 0.8661868300000000 0.2558937500000000 0.6037220000000000 0.5799913300000000 0.8196600700000000 0.6427569399999999 0.5412017200000000 0.1803399300000000 0.6427569399999999 0.9587982800000000 0.9375460900000000 0.1987522900000000 0.8633003400000000 0.8196600700000000 0.3572430600000000 0.0412017200000000 0.3196600700000000 0.1427569400000000 0.9587982800000000 0.4375460900000000 0.6987522900000001 0.6366996600000000 0.6803399299999999 0.8572430600000001 0.0412017200000000 0.9375460900000000 0.8012477099999999 0.3633003400000000 0.2558937500000000 0.3962780000000000 0.0799913300000000 0.7558937500000000 0.1037220000000000 0.9200086700000000 0.2441062500000000 0.1037220000000000 0.5799913300000000 0.1029517900000000 0.9095350300000000 0.8735370099999999 0.5624539100000000 0.3012477100000000 0.3633003400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 648.744200 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