# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e571e76-7740-4c0d-93b3-cc13acbd7406/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 Al2O3 / C2/c (15) / materials id 32570](https://mdr.nims.go.jp/datasets/46e02002-12d4-476c-8ed2-7b1565110c22) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 48O 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 O 1.0 7.9536699899999999 0.0000000000000000 0.0072415500000000 0.0000000000000000 7.9443904400000003 0.0000000000000000 -3.7335344400000001 0.0000000000000000 11.7220212799999999 Al O 32 48Direct 0.5000000000000000 0.6238268300000001 0.7500000000000000 0.3350306500000000 0.9861522900000000 0.6580673300000000 0.5892183000000000 0.2400659500000000 0.6597027000000000 0.3269835400000000 0.1363484700000000 0.4172124500000000 0.6730164599999999 0.8636515300000001 0.5827875499999999 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.6649693500000000 0.0138477100000000 0.3419326700000000 0.4107817000000000 0.7599340500000000 0.3402973000000000 0.6730164599999999 0.1363484700000000 0.0827875500000000 0.5000000000000000 0.3761731700000000 0.2500000000000000 0.3350306500000000 0.0138477100000000 0.1580673300000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5892183000000000 0.7599340500000000 0.1597027000000000 0.3269835400000000 0.8636515300000001 0.9172124500000000 0.6649693500000000 0.9861522900000000 0.8419326700000000 0.4107817000000000 0.2400659500000000 0.8402973000000000 0.0000000000000000 0.1238268300000000 0.7500000000000000 0.8350306500000000 0.4861522900000000 0.6580673300000000 0.0892183000000000 0.7400659500000000 0.6597027000000000 0.8269835400000000 0.6363484699999999 0.4172124500000000 0.1730164600000000 0.3636515300000000 0.5827875499999999 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.1649693500000000 0.5138477100000001 0.3419326700000000 0.9107817000000000 0.2599340500000000 0.3402973000000000 0.1730164600000000 0.6363484699999999 0.0827875500000000 0.0000000000000000 0.8761731699999999 0.2500000000000000 0.8350306500000000 0.5138477100000001 0.1580673300000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0892183000000000 0.2599340500000000 0.1597027000000000 0.8269835400000000 0.3636515300000000 0.9172124500000000 0.1649693500000000 0.4861522900000000 0.8419326700000000 0.9107817000000000 0.7400659500000000 0.8402973000000000 0.5793351799999999 0.0014095400000000 0.6696076500000000 0.8266450100000000 0.2569354300000000 0.6762340099999999 0.3501474300000000 0.2334131600000000 0.6750220900000000 0.4959247000000000 0.2622648000000000 0.5044944000000000 0.5912525800000000 0.4865233400000000 0.6639165600000000 0.7597924400000000 0.9917229900000000 0.4960719100000000 0.2402075600000000 0.0082770100000000 0.5039280900000001 0.4087474200000000 0.5134766600000000 0.3360834400000000 0.5040753000000000 0.7377351999999999 0.4955056000000000 0.1498525700000000 0.2665868400000000 0.3249779100000000 0.6733549900000000 0.2430645700000000 0.3237659900000000 0.8501474300000000 0.2665868400000000 0.1750220900000000 0.4206648200000000 0.9985904600000000 0.3303923500000000 0.5912525800000000 0.5134766600000000 0.1639165600000000 0.5793351799999999 0.9985904600000000 0.1696076500000000 0.2402075600000000 0.9917229900000000 0.0039280900000000 0.3266450100000000 0.2430645700000000 0.1762340100000000 0.5040753000000000 0.2622648000000000 0.9955056000000000 0.4959247000000000 0.7377351999999999 0.0044944000000000 0.1733549900000000 0.2569354300000000 0.8237659900000001 0.7597924400000000 0.0082770100000000 0.9960719099999999 0.4206648200000000 0.0014095400000000 0.8303923500000000 0.4087474200000000 0.4865233400000000 0.8360834400000000 0.6498525700000000 0.2334131600000000 0.8249779100000000 0.0793351800000000 0.5014095400000000 0.6696076500000000 0.3266450100000000 0.7569354300000000 0.6762340099999999 0.8501474300000000 0.7334131600000000 0.6750220900000000 0.9959247000000000 0.7622648000000000 0.5044944000000000 0.0912525800000000 0.9865233400000000 0.6639165600000000 0.2597924400000000 0.4917229900000000 0.4960719100000000 0.7402075600000000 0.5082770100000000 0.5039280900000001 0.9087474200000000 0.0134766600000000 0.3360834400000000 0.0040753000000000 0.2377352000000000 0.4955056000000000 0.6498525700000000 0.7665868400000000 0.3249779100000000 0.1733549900000000 0.7430645700000000 0.3237659900000000 0.3501474300000000 0.7665868400000000 0.1750220900000000 0.9206648200000001 0.4985904600000000 0.3303923500000000 0.0912525800000000 0.0134766600000000 0.1639165600000000 0.0793351800000000 0.4985904600000000 0.1696076500000000 0.7402075600000000 0.4917229900000000 0.0039280900000000 0.8266450100000000 0.7430645700000000 0.1762340100000000 0.0040753000000000 0.7622648000000000 0.9955056000000000 0.9959247000000000 0.2377352000000000 0.0044944000000000 0.6733549900000000 0.7569354300000000 0.8237659900000001 0.2597924400000000 0.5082770100000000 0.9960719099999999 0.9206648200000001 0.5014095400000000 0.8303923500000000 0.9087474200000000 0.9865233400000000 0.8360834400000000 0.1498525700000000 0.7334131600000000 0.8249779100000000vasp-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 2 0.000 0.000 0.000