AFLOW.org HOMECONSORTIUMPUBLICATIONSFORUMSRCSEARCH AFLOW Online Submit Reset Input Input StructuresInput PARTCAR EXAMPLE POSCAR -122.124500 0.000 1.000 1.000 1.000 0.000 1.000 1.000 1.000 0.000 1 7 Direct(8) 0.000 0.000 0.000 Cu 0.500 0.000 0.000 Pt 0.000 0.500 0.000 Pt 0.000 0.000 0.500 Pt 0.000 0.500 0.500 Pt 0.500 0.000 0.500 Pt 0.500 0.500 0.000 Pt 0.500 0.500 0.500 Pt Output Type Plain Text Symmetry Tol. tight Magnetic Structure Magnetic moments Structure File Manipulation Structure conversion Convert to Standard conventional Structure format conversion Convert to ABCCAR Coordinate format Convert to Cartesian coordinates Symmetry More Info on AFLOW-SYM Space group Setting AFLOW standard Wyckoff positions Setting AFLOW standard Pearson symbol AFLOW prototype Crystal point group Equivalent atoms Lattice information Lattice type Real space Crystallographic data Data type Data Symmetry group Group Crystal point group Structure comparison (XtalFinder) More Info on AFLOW XtalFinder Compare to library Method Compare to AFLOW database Unique atom decorations Coordination corrected enthalpies (CCE) More Info on CCE Activate CCE Activate CCE Select functionals PBE LDA SCAN All Functionals Formation enthalpies PBE: (eV/cell) LDA: (eV/cell) SCAN: (eV/cell) Oxidation numbers Cation coordination numbers Oxidation numbers k-Points More Info on AFLOW k-points Standard k-points path k-point grid (KPPRA) KPPRA (≥ 1) k-point grid (dK) dK (≤ 1) Partial OCCupation (POCC) More Info on AFLOW-POCC Optimize HNF value Calculate POCC supercells Interstitials More Info on Interstitials Calculations Interstitial Positions (up to 8 atoms/cell) X-ray diffraction Interplanar distance h k l Output Output Center for Autonomous Materials Design, Materials Science, Duke University
AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
x-ray diffraction, K-points, coordination, structure comparison,
Curator: hujianju@gmail.com