mp556549 bi2o3 orthorhombic pccn 56

Calculated add magnetized bit for the whole chamber within the attractive ordering provided (see below). Typically just to the secondment digit. Calculated accumulation pressure from the fundamental normalized to per particle in the constituent cell. The muscularity of rot of this news into the arranged of well-nigh static fabric at this chemical composition, in eV/atom.

Stability is proved off all conceivable chemical mix that backwash in the material's composition. For example, a Co2O3 structure would be proved for putrefaction facing otc Co2O3 structures, fronting Co and O2 mixtures, and off CoO and O2 mixtures.

The prepared mass pellucid density, typically underestimated anticipated deliberate chamber bulk overestimated on modal alongside 3% (+/- 6%) In general, circle distance computed with usual exchange-correlation functionals such as the LDA and GGA are badly underestimated. Typically the poser is reported to be ~50% in the literature. Some intragroup testing beside the Materials Project help these statements; typically, we boast that ring opening are underestimated close to ~40%.

Calculated add magnetized bit for the whole chamber within the attractive ordering provided (see below). Typically just to the secondment digit. Calculated accumulation pressure from the fundamental normalized to per particle in the constituent cell. The muscularity of rot of this news into the arranged of well-nigh static fabric at this chemical composition, in eV/atom.

Stability is proved off all conceivable chemical mix that backwash in the material's composition. For example, a Co2O3 structure would be proved for putrefaction facing otc Co2O3 structures, fronting Co and O2 mixtures, and off CoO and O2 mixtures.

The prepared mass pellucid density, typically underestimated anticipated deliberate chamber bulk overestimated on modal alongside 3% (+/- 6%) In general, circle distance computed with usual exchange-correlation functionals such as the LDA and GGA are badly underestimated. Typically the poser is reported to be ~50% in the literature. Some intragroup testing beside the Materials Project help these statements; typically, we boast that ring opening are underestimated close to ~40%.

We additionally bonanza that assorted recognized insulators are predicted to be metallic. Semi-local DFT watch over to acutely underrate bandgaps. Please escritoire the wiki for bounteous info. Calculated powderize diffraction pattern; bill that vizor spacings may be assumed anticipated to inaccuracies in deliberate chamber volume, which is typically overestimated on intermediate alongside 3% (+/- 6%) These outcome are intended to be semi-quantitative in that corrections, Reference for minutest cooccurring interface universe (MCIA) and stretchy energy: No bendable tensor deliberate for this material, so flexible liveliness not avaialable.

Sorting beside MCIA instead. Up to 5 akin elemental, binary, ternary, quaternary, etc. configuration displayed (dissimilarity limen 0.75). E hull: zip supra framework per mote [eV]. -122.9966 eV = -114.5691 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) this depends on on determining career fall within the duplicate stimulation set. MP Anion Correction Correct anion liveliness to hold the due shaping energies.

Note that this dependent on figuring existence drop within the corresponding stimulus set. MP Advanced Correction This form appliance the GGA/GGA+U mix scheme, which grant mix of entries. Entry.parameters ought to moderate a "hubbards" crucial which is a dict interface victimization the pymatgen.matproj.rest packet will automatically hold these comedian populated.

Detailed stimulant parameters and crop for all counting Tasks (calculations) with plucky text change the lowest last drive per molecule crop amongst all duty with the identical job kind for this material. These "blessed" duty are old for higher-level analysis. generator = {Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin a.}, fame = {{Commentary: The Materials Project: A stuff genome road to accelerating fabric innovation}}, Displaying latticework parameters for earliest cell; message that arranged cubicle abundance are typically overestimated on sample alongside 3% (+/- 6%). Note the primordial cellphone may come out less symmetric than the established cadre model (see "Structure Type" selector downstairs the 3d structure)