Datasets:
Entalpic
/
Catalysis_Hub_reactions_dataset

Dataset card Data Studio Files Community
1
publication
string
equation
string
reaction_energy
float64
activation_energy
string
dftCode
string
dftFunctional
string
facet
string
sites
string
other_structure
list
other_structure_energy
list
reactant_slab
list
reactant_slab_energy
list
product_slab
list
product_slab_energy
list
reactant_molecule
list
reactant_molecule_energy
list
product_molecule
list
product_molecule_energy
list
reactant_adslab
list
reactant_adslab_energy
list
product_adslab
list
product_adslab_energy
list
reactant_other
list
reactant_other_energy
list
product_other
list
product_other_energy
list
FerrinHydrogen2012
H** -> H** + **
-0.03
1
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[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.13
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1.52
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1.02
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.36
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.2
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.4
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.09
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.07
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.79
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.02
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.45
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.86
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.15
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.31
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.91
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.83
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.65
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.04
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.27
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.63
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.88
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.81
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.12
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.78
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.93
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.94
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.09
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.03
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.72
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1.19
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.81
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.76
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.25
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.35
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.21
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.94
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.97
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.08
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.27
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.73
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.03
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1.63
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.35
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.88
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1.8
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.71
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.97
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.98
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.04
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.12
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.54
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.31
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.07
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.01
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.29
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.11
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.12
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.3
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.76
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.14
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.89
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.66
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.58
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.5
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.28
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.1
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.81
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.15
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.97
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.15
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-1.81
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-2.11
1
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.3
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.62
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.18
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.1
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-3.58
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.08
111
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.92
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.91
110
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.99
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.22
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H(g) + * -> H*
-2.88
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
0.14
110
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[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> H** + **
-0.1
100
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[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.74
100
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[ null ]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
FerrinHydrogen2012
H** -> ** + H*
-0.62
100
[ { "cartesian_site_positions": [ [ 0, 0, 0 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "X", "chemical_formula_reduced": "X", "dimension_types": [ 1, 1, 1 ], "elements": [ "X" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "X" ], "concentration": [ 1 ], "mass": null, "name": "X", "nattached": null, "original_name": null } ], "species_at_sites": [ "X" ] } ]
[ null ]
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[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.483365
100
[]
[]
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[ -274.40159594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]
[ -14.78509617, -6.77325473 ]
[]
[]
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[ -295.05668443 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.729397
100
[]
[]
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[ -274.40159594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] } ]
[ -14.78509617 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.507, 1.08758, 2.15338 ], [ 3.01397, 1.95763, 4.61417 ], [ 3.02532, 0.22407, 6.9855 ], [ 1.39898, 1.26084, 9.50021 ], [ 3.01399, 3.69776, 2.15338 ], [ 4.52096, 4.56781, 4.61417 ], [ 4.54112, 2.8214, 7.05989 ], [ 2.91245, 3.63913, 9.53325 ], [ 4.52097, 1.08758, 2.15338 ], [ 6.02794, 1.95763, 4.61417 ], [ 6.03258, 0.23812, 7.05989 ], [ 4.59535, 1.13052, 9.54048 ], [ 6.02796, 3.69776, 2.15338 ], [ 7.53493, 4.56781, 4.61417 ], [ 7.52763, 2.82348, 7.08527 ], [ 6.12399, 3.51758, 9.50021 ], [ 1.507, 1.08758, 0.30771 ], [ 3.01397, 1.95763, 2.7685 ], [ 3.01555, 0.21842, 5.12759 ], [ 1.55846, 1.06706, 7.62748 ], [ 3.01399, 3.69776, 0.30771 ], [ 4.52096, 4.56781, 2.7685 ], [ 4.51699, 2.82937, 5.16705 ], [ 3.02041, 3.70147, 7.66647 ], [ 4.52097, 1.08758, 0.30771 ], [ 6.02794, 1.95763, 2.7685 ], [ 6.02741, 0.21324, 5.16705 ], [ 4.48863, 1.06891, 7.67319 ], [ 6.02796, 3.69776, 0.30771 ], [ 7.53493, 4.56781, 2.7685 ], [ 7.54097, 2.83118, 5.18394 ], [ 6.03591, 3.75258, 7.62748 ], [ 6.75472, 2.37724, 11.05816 ], [ 6.77329, 2.38796, 12.2489 ] ], "chemical_formula_anonymous": "ABC16D16", "chemical_formula_descriptive": "CMn16N16O", "chemical_formula_reduced": "CMn16N16O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Mn", "N", "O" ], "elements_ratios": [ 0.029411764705882353, 0.47058823529411764, 0.47058823529411764, 0.029411764705882353 ], "lattice_vectors": [ [ 6.02794, 0, 0 ], [ 3.01397, 5.220349172, 0 ], [ 0, 0, 29.5307 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 34, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "O" ] } ]
[ -290.91608885 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.610425
100
[]
[]
[ { "cartesian_site_positions": [ [ 1.507, 1.08758, 2.15338 ], [ 3.01397, 1.95763, 4.61417 ], [ 3.01397, 0.21752, 6.99362 ], [ 1.50699, 1.08757, 9.37708 ], [ 3.01399, 3.69776, 2.15338 ], [ 4.52096, 4.56781, 4.61417 ], [ 4.52096, 2.82769, 6.99362 ], [ 3.01397, 3.69775, 9.37708 ], [ 4.52097, 1.08758, 2.15338 ], [ 6.02794, 1.95763, 4.61417 ], [ 6.02794, 0.21752, 6.99362 ], [ 4.52096, 1.08757, 9.37708 ], [ 6.02796, 3.69776, 2.15338 ], [ 7.53493, 4.56781, 4.61417 ], [ 7.53493, 2.82769, 6.99362 ], [ 6.02794, 3.69775, 9.37708 ], [ 1.507, 1.08758, 0.30771 ], [ 3.01397, 1.95763, 2.7685 ], [ 3.01397, 0.21751, 5.11079 ], [ 1.50699, 1.08758, 7.49021 ], [ 3.01399, 3.69776, 0.30771 ], [ 4.52096, 4.56781, 2.7685 ], [ 4.52096, 2.82769, 5.11079 ], [ 3.01397, 3.69775, 7.49021 ], [ 4.52097, 1.08758, 0.30771 ], [ 6.02794, 1.95763, 2.7685 ], [ 6.02794, 0.21751, 5.11079 ], [ 4.52096, 1.08758, 7.49021 ], [ 6.02796, 3.69776, 0.30771 ], [ 7.53493, 4.56781, 2.7685 ], [ 7.53493, 2.82769, 5.11079 ], [ 6.02794, 3.69775, 7.49021 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn16N16", "chemical_formula_reduced": "MnN", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "N" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 6.02794, 0, 0 ], [ 3.01397, 5.220349172, 0 ], [ 0, 0, 29.5307 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -274.40159594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]
[ -14.78509617, -6.77325473 ]
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[ -295.18374430999995 ]
[]
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[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.700989
100
[]
[]
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[ -274.40159594 ]
[]
[]
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[ -14.78509617, -6.77325473 ]
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[ -295.2743086 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
3.189732
100
[]
[]
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[ -274.40159594 ]
[]
[]
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[ -14.78509617, -6.77325473 ]
[]
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[ -289.38358781000005 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.792513
100
[]
[]
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[ -274.40159594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]
[ -6.77325473 ]
[]
[]
[]
[]
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[ -278.58073612 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.949319
100
[]
[]
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[ -274.40159594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] } ]
[ -14.78509617 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.507, 1.08758, 2.15338 ], [ 3.01397, 1.95763, 4.61417 ], [ 3.03165, 0.20992, 7.01504 ], [ 1.58438, 1.13226, 9.26436 ], [ 3.01399, 3.69776, 2.15338 ], [ 4.52096, 4.56781, 4.61417 ], [ 4.52216, 2.82838, 7.03408 ], [ 2.92238, 3.65527, 9.42574 ], [ 4.52097, 1.08758, 2.15338 ], [ 6.02794, 1.95763, 4.61417 ], [ 6.01246, 0.20858, 6.99877 ], [ 4.43837, 1.02949, 9.42574 ], [ 6.02796, 3.69776, 2.15338 ], [ 7.53493, 4.56781, 4.61417 ], [ 7.53719, 2.8468, 7.01504 ], [ 6.08972, 3.73342, 9.43294 ], [ 1.507, 1.08758, 0.30771 ], [ 3.01397, 1.95763, 2.7685 ], [ 3.01221, 0.21917, 5.12537 ], [ 1.49761, 1.08216, 7.41753 ], [ 3.01399, 3.69776, 0.30771 ], [ 4.52096, 4.56781, 2.7685 ], [ 4.5204, 2.82737, 5.15115 ], [ 3.01815, 3.70667, 7.55722 ], [ 4.52097, 1.08758, 0.30771 ], [ 6.02794, 1.95763, 2.7685 ], [ 6.02945, 0.21838, 5.12107 ], [ 4.53077, 1.08673, 7.55722 ], [ 6.02796, 3.69776, 0.30771 ], [ 7.53493, 4.56781, 2.7685 ], [ 7.53548, 2.82534, 5.12537 ], [ 6.02585, 3.69654, 7.55982 ], [ 1.55436, 1.11492, 11.10526 ], [ 1.5157, 1.0926, 12.28025 ] ], "chemical_formula_anonymous": "ABC16D16", "chemical_formula_descriptive": "CMn16N16O", "chemical_formula_reduced": "CMn16N16O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Mn", "N", "O" ], "elements_ratios": [ 0.029411764705882353, 0.47058823529411764, 0.47058823529411764, 0.029411764705882353 ], "lattice_vectors": [ [ 6.02794, 0, 0 ], [ 3.01397, 5.220349172, 0 ], [ 0, 0, 29.5307 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 34, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "C", "O" ] } ]
[ -291.13601105 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.610425
100
[]
[]
[ { "cartesian_site_positions": [ [ 1.507, 1.08758, 2.15338 ], [ 3.01397, 1.95763, 4.61417 ], [ 3.01397, 0.21752, 6.99362 ], [ 1.50699, 1.08757, 9.37708 ], [ 3.01399, 3.69776, 2.15338 ], [ 4.52096, 4.56781, 4.61417 ], [ 4.52096, 2.82769, 6.99362 ], [ 3.01397, 3.69775, 9.37708 ], [ 4.52097, 1.08758, 2.15338 ], [ 6.02794, 1.95763, 4.61417 ], [ 6.02794, 0.21752, 6.99362 ], [ 4.52096, 1.08757, 9.37708 ], [ 6.02796, 3.69776, 2.15338 ], [ 7.53493, 4.56781, 4.61417 ], [ 7.53493, 2.82769, 6.99362 ], [ 6.02794, 3.69775, 9.37708 ], [ 1.507, 1.08758, 0.30771 ], [ 3.01397, 1.95763, 2.7685 ], [ 3.01397, 0.21751, 5.11079 ], [ 1.50699, 1.08758, 7.49021 ], [ 3.01399, 3.69776, 0.30771 ], [ 4.52096, 4.56781, 2.7685 ], [ 4.52096, 2.82769, 5.11079 ], [ 3.01397, 3.69775, 7.49021 ], [ 4.52097, 1.08758, 0.30771 ], [ 6.02794, 1.95763, 2.7685 ], [ 6.02794, 0.21751, 5.11079 ], [ 4.52096, 1.08758, 7.49021 ], [ 6.02796, 3.69776, 0.30771 ], [ 7.53493, 4.56781, 2.7685 ], [ 7.53493, 2.82769, 5.11079 ], [ 6.02794, 3.69775, 7.49021 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn16N16", "chemical_formula_reduced": "MnN", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "N" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 6.02794, 0, 0 ], [ 3.01397, 5.220349172, 0 ], [ 0, 0, 29.5307 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -274.40159594 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.5, 7.5, 8.071726505668254 ], [ 7.5, 7.5, 6.928273494331745 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "CO", "chemical_formula_reduced": "CO", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "O" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "C" ], "concentration": [ 1 ], "mass": null, "name": "C", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "O" ], "concentration": [ 1 ], "mass": null, "name": "O", "nattached": null, "original_name": null } ], "species_at_sites": [ "O", "C" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.87518 ], [ 7.5, 7.5, 7.12482 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "H2", "chemical_formula_reduced": "H", "dimension_types": [ 1, 1, 1 ], "elements": [ "H" ], "elements_ratios": [ 1 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 1, "nperiodic_dimensions": 3, "nsites": 2, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "nattached": null, "original_name": null } ], "species_at_sites": [ "H", "H" ] } ]
[ -14.78509617, -6.77325473 ]
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[ -295.18374431 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.586872
100
[]
[]
[ { "cartesian_site_positions": [ [ 1.507, 1.08758, 2.15338 ], [ 3.01397, 1.95763, 4.61417 ], [ 3.01397, 0.21752, 6.99362 ], [ 1.50699, 1.08757, 9.37708 ], [ 3.01399, 3.69776, 2.15338 ], [ 4.52096, 4.56781, 4.61417 ], [ 4.52096, 2.82769, 6.99362 ], [ 3.01397, 3.69775, 9.37708 ], [ 4.52097, 1.08758, 2.15338 ], [ 6.02794, 1.95763, 4.61417 ], [ 6.02794, 0.21752, 6.99362 ], [ 4.52096, 1.08757, 9.37708 ], [ 6.02796, 3.69776, 2.15338 ], [ 7.53493, 4.56781, 4.61417 ], [ 7.53493, 2.82769, 6.99362 ], [ 6.02794, 3.69775, 9.37708 ], [ 1.507, 1.08758, 0.30771 ], [ 3.01397, 1.95763, 2.7685 ], [ 3.01397, 0.21751, 5.11079 ], [ 1.50699, 1.08758, 7.49021 ], [ 3.01399, 3.69776, 0.30771 ], [ 4.52096, 4.56781, 2.7685 ], [ 4.52096, 2.82769, 5.11079 ], [ 3.01397, 3.69775, 7.49021 ], [ 4.52097, 1.08758, 0.30771 ], [ 6.02794, 1.95763, 2.7685 ], [ 6.02794, 0.21751, 5.11079 ], [ 4.52096, 1.08758, 7.49021 ], [ 6.02796, 3.69776, 0.30771 ], [ 7.53493, 4.56781, 2.7685 ], [ 7.53493, 2.82769, 5.11079 ], [ 6.02794, 3.69775, 7.49021 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Mn16N16", "chemical_formula_reduced": "MnN", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mn", "N" ], "elements_ratios": [ 0.5, 0.5 ], "lattice_vectors": [ [ 6.02794, 0, 0 ], [ 3.01397, 5.220349172, 0 ], [ 0, 0, 29.5307 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -274.40159594 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.820042
100
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