Data backend for the MOF Explorer App on the Materials Project built around the QMOF Database.
Other Info
| identifier | Unique QMOF ID |
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| filename | Source filename |
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| formula | Chemical formula per cell |
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| reducedFormula | Empirical formula |
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| chemsys | Chemical system |
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| synthesized | Is from an experimental crystal structure database? |
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| source | Source database for structure |
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| doi | Paper DOI of MOF structure |
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| csdRefcode | CSD Refcode |
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| natoms | Number of atoms per cell |
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| density | Mass density |
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| volume | Volume of the unit cell |
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| pld | Pore-limiting diameter |
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| lcd | Largest cavity diameter |
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| mofid | | mofid | The MOFid |
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| mofkey | The MOFkey |
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| smiles | SMILES of the node and linker |
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| smilesNodes | SMILES of the nodes |
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| smilesLinkers | SMILES of the linkers |
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| topology | The MOF topology |
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| symmetry | | spacegroup | Spacegroup |
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| spacegroupNumber | Spacegroup number |
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| spacegroupCrystal | Crystal system |
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| outputsDFT | | PBE | | magnetism | | spinPolarized | Spin polarized? |
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| netMagmom | Net magnetic moment |
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| maxMagmom | Maximum absolute magnetic moment |
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| energy | | total | Total energy |
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| perAtom | Energy per atom |
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| vdw | Van der Waals energy |
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| electronic | Electronic energy |
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| charges | | maxDDEC6 | Maximum DDEC6 charge |
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| maxCM5 | Maximum CM5 charge |
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| electronic | | Eg | Band gap |
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| cbm | Conduction band maximum |
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| vbm | Valence band minimum |
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| directgap | Direct gap? |
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| HLE17 | | magnetism | | spinPolarized | Spin polarized? |
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| netMagmom | Net magnetic moment |
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| maxMagmom | Maximum absolute magnetic moment |
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| energy | | total | Total energy |
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| perAtom | Energy per atom |
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| charges | | maxDDEC6 | Maximum DDEC6 charge |
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| maxCM5 | Maximum CM5 charge |
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| electronic | | Eg | Band gap |
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| cbm | Conduction band maximum |
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| vbm | Valence band minimum |
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| directgap | Direct gap? |
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| HSE06star | | magnetism | | spinPolarized | Spin polarized? |
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| netMagmom | Net magnetic moment |
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| maxMagmom | Maximum absolute magnetic moment |
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| energy | | total | Total energy |
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| perAtom | Energy per atom |
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| charges | | maxDDEC6 | Maximum DDEC charge |
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| maxCM5 | Maximum CM5 charge |
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| electronic | | Eg | Band gap |
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| cbm | Conduction band maximum |
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| vbm | Valence band minimum |
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| directgap | Direct gap? |
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| HSE06 | | magnetism | | spinPolarized | Spin polarized? |
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| netMagmom | Net magnetic moment |
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| maxMagmom | Maximum absolute magnetic moment |
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| energy | | total | Total energy |
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| perAtom | Energy per atom |
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| charges | | maxDDEC6 | Maximum DDEC charge |
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| smaxCM5 | Maximum CM5 charge |
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| electronic | | Eg | Band gap |
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| cbm | Conduction band maximum |
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| vbm | Valence band minimum |
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| directgap | Direct gap? |
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| outputsGCMC | | CO2 | | henryCoefficient | CO2 Henry coefficient |
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| adsoptionEnergy | CO2 adsorption energy |
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| parasiticEnergy | | coal | CO2 parasitic energy (coal) |
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| natgas | CO2 parasitic energy (natural gas) |
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| workingCapacity | | gravimetric | | coal | CO2 gravimetric working capacity (coal) |
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| volumetric | | natgas | CO2 volumetric working capacity (natural gas) |
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| finalPurity | CO2 final purity |
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| N2 | | henryCoefficient | N2 Henry coefficient |
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| adsorptionEnergy | N2 adsorption energy |
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| H2 | | workingCapacity | | 1 | | volumetric | H2 working capacity (5 to 100 bar298 K to 198 K) |
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| wtPercent | H2 working capacity wt% (5 to 100 bar298 K to 198 K) |
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| 2 | | volumetric | H2 working capacity (5 to 100 bar77 K) |
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| wtPercent | H2 working capacity wt% (5 to 100 bar77 K) |
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| CH4 | | henryCoefficient | CH4 Henry coefficient |
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| adsorptionEnergy | CH4 adsorption energy |
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| enthalpyAdsorption | | lowP | CH4 adsorption enthalpy (5.8 bar298 K) |
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| highP | CH4 adsorption enthalpy (65 bar298 K) |
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| workingCapacity | | volumetric | | lowP | CH4 volumetric working capacity (5.8 bar298 K) |
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| highP | CH4 volumetric working capacity (65 bar298 K) |
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| molar | | lowP | CH4 molar working capacity (5.8 bar298 K) |
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| highP | CH4 molar working capacity (65 bar298 K) |
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| fract | | lowP | CH4 fraction working capacity (5.8 bar298 K) |
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| highP | CH4 fraction working capacity (65 bar298 K) |
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| wtPercent | | lowP | CH4 wt percent working capacity (5.8 bar298 K) |
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| highP | CH4 wt percent working capacity (65 bar298 K) |
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| O2 | | henryCoefficient | O2 Henry coefficient |
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| adsorptionEnergy | O2 adsorption energy |
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| enthalpyAdsorption | | lowP | O2 adsorption enthalpy (5 bar298 K) |
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| highP | O2 adsorption enthalpy (140 bar298 K) |
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| workingCapacity | | volumetric | | lowP | O2 volumetric working capacity (5 bar298 K) |
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| highP | O2 volumetric working capacity (140 bar298 K) |
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| molar | | lowP | O2 molar working capacity (5 bar298 K) |
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| highP | O2 molar working capacity (140 bar298 K) |
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| fract | | lowP | O2 fraction working capacity (5 bar298 K) |
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| highP | O2 fraction working capacity (140 bar298 K) |
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| wtPercent | | lowP | O2 wt percent working capacity (5 bar298 K) |
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| highP | O2 wt percent working capacity (140 bar298 K) |
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| Xe | | henryCoefficient | Xe Henry coefficient |
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| adsorptionEnergy | Xe adsorption energy |
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| Kr | | henryCoefficient | Kr Henry coefficient |
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| adsorptionEnergy | Kr adsorption energy |
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| H2S | | henryCoefficient | H2S Henry coefficient |
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| adsorptionEnergy | H2S adsorption energy |
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| H2O | | henryCoefficient | H2O Henry coefficient |
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| adsorptionEnergy | H2O adsorption energy |
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| Xe|Kr | | selectivity | | 298K | Xe/Kr selectivity (298 K) |
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| H2S|H2O | | selectivity | | 298K | H2S/H2O selectivity (298 K) |
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| CH4|N2 | | selectivity | | 298K | CH4/N2 selectivity (298 K) |
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| hasProps | Available DFT levels of theory |
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| structures | CIF of the DFT-optimized structure |
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| tables | Isotherms |
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| attachments | Attachments (crystalNN graph) |
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