Constants for CT-level Materials Science properties.
Copyright Schrodinger, LLC. All rights reserved.
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__doc__ = ... |
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MATSCI_PROPERTY_BASE = 'matsci' |
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CHILD_STRUCTURE = 'b_matsci_Child_Structure' |
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CALCULATION_MODE = 's_matsci_Calculation_Mode' |
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ELECTROLYTE_PROPERTY_BASE = 'matsci_elyte' |
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OE_PROPERTY_BASE = 'matsci_optelec' |
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OE_OXIDATION = 'r_matsci_optelec_Oxidation_Potential_(eV)' |
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OE_REDUCTION = 'r_matsci_optelec_Reduction_Potential_(eV)' |
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OE_HOLE_REORG = 'r_matsci_optelec_Hole_Reorganization_Energy_(... |
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OE_HOLE_SPE = 'r_matsci_optelec_Hole_Small_Polaron_Stabilizati... |
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OE_HOLE_EP = 'r_matsci_optelec_Hole_Extraction_Potential_(eV)' |
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OE_ELECTRON_REORG = 'r_matsci_optelec_Electron_Reorganization_... |
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OE_ELECTRON_SPE = 'r_matsci_optelec_Electron_Small_Polaron_Sta... |
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OE_ELECTRON_EP = 'r_matsci_optelec_Electron_Extraction_Potenti... |
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OE_TRIPLET_REORG = 'r_matsci_optelec_Triplet_Reorganization_En... |
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OE_TRIPLET_SPE = 'r_matsci_optelec_Triplet_Stabilization_Energ... |
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OE_TRIPLET_EP = 'r_matsci_optelec_Triplet_Extraction_Potential... |
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OE_TRIPLET_ENERGY = 'r_matsci_optelec_Triplet_Energy_(eV)' |
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OE_ABSORPTION_WINDOW = 'r_matsci_optelec_Absorption_Window' |
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OE_BANDGAP = 'r_matsci_optelec_Optical_Bandgap_(eV)' |
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OE_SPECTRUM_FILE = 's_matsci_optelec_Spectrum_File' |
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OE_LMAX = 'i_matsci_optelec_Lmax_(nm)' |
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OE_BLUE_AREA = 'r_matsci_optelec_Blue_Area' |
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OE_GREEN_AREA = 'r_matsci_optelec_Green_Area' |
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OE_RED_AREA = 'r_matsci_optelec_Red_Area' |
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OE_DIPOLE = 'r_matsci_optelec_Dipole_(D)' |
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OE_SCALED_HOMO = 'r_matsci_optelec_Scaled_HOMO_(eV)' |
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OE_SCALED_LUMO = 'r_matsci_optelec_Scaled_LUMO_(eV)' |
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OE_TADF_GAP = 'r_matsci_optelec_S1-T1_Gap_(eV)' |
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OE_TADF_GAP2 = 'r_matsci_optelec_S1-T2_Gap_(eV)' |
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OE_TADF_GAP3 = 'r_matsci_optelec_S1-T3_Gap_(eV)' |
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OE_T1S0_RMSD = 'r_matsci_optelec_T1S0_RMSD_(Angstrom)' |
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OE_EMAX = 'i_matsci_optelec_Emax_(nm)' |
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OE_EMS_BLUE_AREA = 'r_matsci_optelec_Emission_Blue_Area' |
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OE_EMS_GREEN_AREA = 'r_matsci_optelec_Emission_Green_Area' |
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OE_EMS_RED_AREA = 'r_matsci_optelec_Emission_Red_Area' |
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OE_STOKES_SHIFT = 'r_matsci_optelec_Stokes_Shift' |
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OE_TRIPLET_VERT_UP = 'r_matsci_optelec_T1_Vertical_Absorption_... |
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OE_TRIPLET_VERT_DOWN = 'r_matsci_optelec_T1_Vertical_Emission_... |
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OE_RAW_TRIPLET = 'r_matsci_optelec_T1_Raw_Triplet_Energy_(eV)' |
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MARCUS_HOLE_HOPPING_RATE = 'r_matsci_Hole_Hopping_Rate' |
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MARCUS_HOLE_MOBILITY = 'r_matsci_Hole_Mobility' |
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MARCUS_ELECTRON_HOPPING_RATE = 'r_matsci_Electron_Hopping_Rate' |
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MARCUS_ELECTRON_MOBILITY = 'r_matsci_Electron_Mobility' |
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MARCUS_DIMER_SEPARATION = 'r_matsci_Dimer_Separation_cm' |
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HOPPING_REACTION_ENERGY = 'r_matsci_Reaction_Energy_kcal/mol' |
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COUPLING_TYPE = 's_matsci_Coupling_Type' |
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ELECTRON_TRANSFER_COUPLING = 'r_matsci_Charge_Transfer_Coupling' |
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COUPLING_SIF = 'r_matsci_S\\_if' |
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COUPLING_HIF = 'r_matsci_H\\_if' |
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COUPLING_HII = 'r_matsci_H\\_ii' |
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DIMER_SPLITTING_ECOUPLING = 'r_matsci_Dimer_Splitting_type_Cou... |
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BDE_ENERGY = 'r_matsci_Bond_Dissociation_Energy_(kcal/mol)' |
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BDE_REACTANT_TITLE = 's_matsci_BDE_Reactant' |
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BDE_PRODUCT_TITLES = ['s_matsci_BDE_Product_A', 's_matsci_BDE_... |
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DISSOCIATION_ATOM = 'b_matsci_Dissociation_Atom' |
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STRESS_AT_VM_STRAIN_STR = 'r_matsci_Stress_@VM_Strain_' |
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STRESS_AT_VM_STRAIN = 'r_matsci_Stress_@VM_Strain_%.4f' |
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STRAIN_RATE = 'r_matsci_Strain_Rate_(10^8_1/s)' |
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STRESS_MAIN_DIR = 'r_matsci_Strain_in_%s_Direction_%.4f' |
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ENERGY_AT_ECUT_KPT = 'r_matsci_Energy_@EnCut_NKpts_%.3f_%d_%s' |
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QE_ECUTWFC = 'r_matsci_Ecutwfc_(Ry)' |
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QE_ECUTRHO = 'r_matsci_Ecutrho_(Ry)' |
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QE_ETOT = 'r_matsci_Etot_(Ry)' |
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QE_EFERMI = 'r_matsci_EFermi_(Ry)' |
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QE_DFT_FUNCT_STR = 's_matsci_DFT_Functional_String' |
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QE_NKS = 'i_matsci_NKpoints' |
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QE_NBDN = 'i_matsci_NBands' |
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QE_SAVE_FN = 's_matsci_QE_Save_File' |
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QE_STARTING_MAG = 'r_matsci_Initial_Magnetization' |
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QE_STARTING_MAG_ML = 'Initial Magnetization' |
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QE_CART_ATOM_CONSTR = 's_matsci_Cartesian_Atomic_Constraint' |
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TG_DENSITY_LEAD = 'r_matsci_Density(g/cm3)_@_' |
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TG_DENSITY = 'r_matsci_Density(g/cm3)_@_{0}_K' |
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TG_DENSITY_STDEV = 'r_matsci_stdev_Density(g/cm3)_@_{0}_K' |
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PERIODIC_FIX = 'b_m_periodic_fix' |
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MONOMER_NAME_PROP = 's_matsci_polymer_monomer_name' |
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MONOMER_ORIG_ATOM_IDX_PROP = 'i_matsci_polymer_monomer_orig_at... |
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BACKBONE_ATOM_PROP = 'b_matsci_polymer_backbone_atom' |
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BACKBONE_ADJOINING_ATOM_PROP = 'b_matsci_polymer_backbone_adjo... |
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SIDE_GROUP_ATOM_PROP = 's_matsci_polymer_sidegroup_atom' |
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CHIRAL_R_MONOMER_PROP = 'b_matsci_polymer_monomer_chiral_r' |
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CHIRAL_S_MONOMER_PROP = 'b_matsci_polymer_monomer_chiral_s' |
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CHIRAL_R = 'R' |
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CHIRAL_S = 'S' |
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NUM_PENETRANTS_PROP = 'i_matsci_Molecules_Added' |
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__package__ = None
hash(x)
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