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At most these elements Exactly these elements At least all these elements Formula: exactly this formula


(Filter info: emass (DOS effective mass for electrons, T=1000K), energy (total energy, per atom, eV/Atom), gap (bandgap, eV), gapd (direct bandgap, eV), hmass (DOS effective mass for holes, T=1000K), netcharge (net charge), pressure (final pressure, Kbar), stable (qhull stability)    Example: gap > 0.2 and gap < 0.8 and netcharge = 0 and stable = true

      (Examples: fere, gwvd, post-lopt)       Standards help

      (Examples: enthalpy)

      General       Thermochemistry       GW_Bandgap     (Changing the View and clicking Submit will reset the standards and columns.)

    id MatDB ID     sorted formula sorted chemical formula     ΔHf (eV/atom) final enthalpy, eV/atom     Stb qhull stability     ΔHGS enthalpy wrt ground state     ΔHDecomp enthalpy wrt decomp     ΔEGS energyperatom wrt ground state     ICSD SG ICSD space group number     final SG final space group number     Etot (eV/Atom) total energy, per atom, eV/Atom     minID id having min energy for this formula     ΔEcbm gwvd: Ecbm - parentEcbm: difference in conduction band minimum energy, eV     ΔEvbm gwvd: Evbm - parentEvbm: difference in valence band maximum energy, eV     εe(IP) static electronic dielectric constant (independent particle)     εe(TDDFT) static electronic dielectric constant (TD-DFT)     εe(post-lopt) static electronic dielectric constant (from post-lopt)     Eg (eV) bandgap, eV     Eg,d (eV) direct bandgap, eV     me*/m0 DOS effective mass for electrons, T=1000K     mh*/m0 DOS effective mass for holes, T=1000K     netCharge net charge     pressure final pressure, Kbar     mag mom magnetic moment     numSpin number of spin values: 1(non-polarized) or 2(polarized)     icsdId ICSD id     lastName Last name of the researcher.     standards standards     keywords keywords     parents parents


(Hide duplicate FERE entries for each formula and ICSD space group.)

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