# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5971a18a-8ed6-4d57-bdf5-00d2eb6ede33/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 Al(PO3)3 / P-3c1 (165) / materials id 559996](https://mdr.nims.go.jp/datasets/ed03491e-6243-4785-9532-4324166366d9) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 54O 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 = 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 P O 1.0 11.0049533200000003 0.0000000000000000 0.0000000000000000 -5.5024766500000002 9.5305691400000008 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.2592368999999994 Al P O 6 18 54Direct 0.3333333300000000 0.6666666700000000 0.0015983900000000 0.6666666700000000 0.3333333300000000 0.4984016100000000 0.6666666700000000 0.3333333300000000 0.9984016100000001 0.3333333300000000 0.6666666700000000 0.5015983899999998 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2032743900000000 0.2500000000000000 0.7967256100000000 0.0000000000000000 0.7500000000000000 0.1594604700000000 0.7127936300000000 0.2569707500000000 0.2032743900000000 0.2032743900000000 0.7500000000000000 0.7127936300000000 0.5533331699999999 0.7430292500000000 0.8405395300000000 0.5533331699999999 0.2430292500000000 0.1594604700000000 0.4466668300000000 0.7569707500000000 0.4466668300000000 0.2872063700000000 0.2430292500000000 0.7967256100000000 0.7967256100000000 0.2500000000000000 0.2032743900000000 0.0000000000000000 0.2500000000000000 0.4466668300000000 0.1594604700000000 0.7430292500000000 0.0000000000000000 0.7967256100000000 0.7500000000000000 0.5533331699999999 0.8405395300000000 0.2569707500000000 0.7127936300000000 0.1594604700000000 0.2430292500000000 0.2872063700000000 0.8405395300000000 0.7569707500000000 0.2872063700000000 0.4466668300000000 0.2569707500000000 0.5533331699999999 0.7127936300000000 0.7569707500000000 0.8405395300000000 0.2872063700000000 0.7430292500000000 0.1820791400000000 0.5374219800000000 0.8856243500000001 0.5374219800000000 0.3553428300000000 0.1143756500000000 0.4845639500000000 0.6857383900000000 0.6127246200000001 0.8853705000000001 0.8438231500000000 0.3833366000000000 0.3142616100000000 0.7988255600000000 0.6127246200000001 0.6748286700000000 0.0000000000000000 0.2500000000000000 0.7646266100000000 0.1222891900000000 0.7121010600000000 0.8438231500000000 0.8853705000000001 0.1166634000000000 0.1820791400000000 0.6446571700000000 0.3856243500000000 0.4625780200000000 0.6446571700000000 0.8856243500000001 0.4845639500000000 0.7988255600000000 0.1127246200000000 0.2011744400000000 0.5154360499999999 0.6127246200000001 0.0415473400000000 0.1561768500000000 0.1166634000000000 0.3576626000000000 0.1222891900000000 0.2121010600000000 0.5154360499999999 0.2011744400000000 0.8872753799999999 0.5374219800000000 0.1820791400000000 0.6143756499999999 0.3251713300000000 0.0000000000000000 0.7500000000000000 0.3142616100000000 0.5154360499999999 0.1127246200000000 0.6748286700000000 0.6748286700000000 0.7500000000000000 0.8777108100000000 0.6423373999999999 0.7121010600000000 0.1561768500000000 0.0415473400000000 0.3833366000000000 0.7988255600000000 0.3142616100000000 0.8872753799999999 0.1222891900000000 0.3576626000000000 0.2878989400000000 0.0000000000000000 0.6748286700000000 0.2500000000000000 0.6446571700000000 0.1820791400000000 0.1143756500000000 0.3576626000000000 0.2353733900000000 0.7121010600000000 0.8179208600000000 0.3553428300000000 0.6143756499999999 0.8777108100000000 0.2353733900000000 0.2121010600000000 0.8179208600000000 0.4625780200000000 0.1143756500000000 0.6446571700000000 0.4625780200000000 0.6143756499999999 0.9584526600000000 0.1146295000000000 0.3833366000000000 0.3553428300000000 0.8179208600000000 0.8856243500000001 0.3553428300000000 0.5374219800000000 0.3856243500000000 0.2353733900000000 0.8777108100000000 0.2878989400000000 0.0415473400000000 0.8853705000000001 0.6166634000000000 0.5154360499999999 0.3142616100000000 0.3872753800000000 0.4625780200000000 0.8179208600000000 0.3856243500000000 0.7988255600000000 0.4845639500000000 0.3872753800000000 0.6423373999999999 0.8777108100000000 0.7878989400000000 0.7646266100000000 0.6423373999999999 0.2121010600000000 0.3251713300000000 0.3251713300000000 0.2500000000000000 0.6857383900000000 0.2011744400000000 0.3872753800000000 0.1146295000000000 0.9584526600000000 0.1166634000000000 0.0000000000000000 0.3251713300000000 0.7500000000000000 0.6423373999999999 0.7646266100000000 0.2878989400000000 0.1561768500000000 0.1146295000000000 0.8833366000000000 0.2353733900000000 0.3576626000000000 0.7878989400000000 0.8438231500000000 0.9584526600000000 0.6166634000000000 0.1222891900000000 0.7646266100000000 0.7878989400000000 0.2011744400000000 0.6857383900000000 0.1127246200000000 0.1146295000000000 0.1561768500000000 0.6166634000000000 0.8853705000000001 0.0415473400000000 0.8833366000000000 0.9584526600000000 0.8438231500000000 0.8833366000000000 0.6857383900000000 0.4845639500000000 0.8872753799999999vasp-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