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
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.483365
100
[]
[]
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[ -274.40159594 ]
[]
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[ -14.78509617, -6.77325473 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.311325
100
[]
[]
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[ -274.40159594 ]
[]
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[ -286.55554543 ]
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YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
3.189732
100
[]
[]
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[ -274.40159594 ]
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[ -289.38358781 ]
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[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.460464
100
[]
[]
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[ -274.40159594 ]
[]
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[ { "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" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.79748 ], [ 7.5, 8.26838, 7.20218 ], [ 7.5, 6.73162, 7.20218 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2O", "chemical_formula_reduced": "H2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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", "H", "H" ] } ]
[ -6.77325473, -14.22925213 ]
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[ -286.70468494 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.778873
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, 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" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.79748 ], [ 7.5, 8.26838, 7.20218 ], [ 7.5, 6.73162, 7.20218 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2O", "chemical_formula_reduced": "H2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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", "H", "H" ] } ]
[ -6.77325473, -14.22925213 ]
[]
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[ -286.02309399 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.011364
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" ] } ]
[ -14.78509617 ]
[]
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[ -291.19805618 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.621223
100
[]
[]
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[ -274.40159594 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
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[ -278.40944628 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.143797
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 ]
[]
[]
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[ -291.3304894 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.1293
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, 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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[ { "cartesian_site_positions": [ [ 1.507, 1.08758, 2.15338 ], [ 3.01397, 1.95763, 4.61417 ], [ 3.01801, 0.21773, 7.0149 ], [ 1.50641, 1.08724, 9.38062 ], [ 3.01399, 3.69776, 2.15338 ], [ 4.52096, 4.56781, 4.61417 ], [ 4.52054, 2.82745, 7.01771 ], [ 2.95052, 3.7247, 9.41238 ], [ 4.52097, 1.08758, 2.15338 ], [ 6.02794, 1.95763, 4.61417 ], [ 6.02496, 0.21579, 7.01866 ], [ 4.51257, 1.01915, 9.41238 ], [ 6.02796, 3.69776, 2.15338 ], [ 7.53493, 4.56781, 4.61417 ], [ 7.53714, 2.83108, 7.0149 ], [ 6.09195, 3.7347, 9.40085 ], [ 1.507, 1.08758, 0.30771 ], [ 3.01397, 1.95763, 2.7685 ], [ 3.01368, 0.21776, 5.12871 ], [ 1.50735, 1.08778, 7.48103 ], [ 3.01399, 3.69776, 0.30771 ], [ 4.52096, 4.56781, 2.7685 ], [ 4.52095, 2.82769, 5.13831 ], [ 3.01637, 3.6972, 7.53469 ], [ 4.52097, 1.08758, 0.30771 ], [ 6.02794, 1.95763, 2.7685 ], [ 6.02845, 0.21781, 5.13216 ], [ 4.52168, 1.08993, 7.53469 ], [ 6.02796, 3.69776, 0.30771 ], [ 7.53493, 4.56781, 2.7685 ], [ 7.53499, 2.82732, 5.12871 ], [ 6.02751, 3.6975, 7.52345 ], [ 1.50663, 1.08737, 11.01175 ] ], "chemical_formula_anonymous": "AB16C16", "chemical_formula_descriptive": "HMn16N16", "chemical_formula_reduced": "HMn16N16", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "Mn", "N" ], "elements_ratios": [ 0.030303030303030304, 0.48484848484848486, 0.48484848484848486 ], "lattice_vectors": [ [ 6.02794, 0, 0 ], [ 3.01397, 5.220349172, 0 ], [ 0, 0, 29.5307 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 33, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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 } ], "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", "H" ] } ]
[ -277.91752367 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.437429
110
[]
[]
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[ -282.11064657 ]
[]
[]
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[ -6.77325473, -14.22925213 ]
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[ -294.39070035 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.163687
110
[]
[]
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[ -282.11064657 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -297.05943011 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.492792
110
[]
[]
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[ -282.11064657 ]
[]
[]
[ { "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" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.79748 ], [ 7.5, 8.26838, 7.20218 ], [ 7.5, 6.73162, 7.20218 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2O", "chemical_formula_reduced": "H2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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", "H", "H" ] } ]
[ -6.77325473, -14.22925213 ]
[]
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[ -294.44606349 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.146189
110
[]
[]
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[ -282.11064657 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.707144
110
[]
[]
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[ -282.11064657 ]
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[ -293.66041565 ]
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YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
6.968154
110
[]
[]
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[ -282.11064657 ]
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[ -293.31421583 ]
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YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
10.810786
110
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[]
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[ -282.11064657 ]
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[ -289.47158404 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.628637
110
[]
[]
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[ -282.11064657 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -286.12591098 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
12.542131
110
[]
[]
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[ -282.11064657 ]
[]
[]
[ { "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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[ -287.74023862 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.839653
110
[]
[]
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[ -282.11064657 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -298.73539552 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.433651
110
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.588607
110
[]
[]
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[ -286.08588092 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.598376
110
[]
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[ -282.11064657 ]
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[ -6.77325473 ]
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[ -286.09565022 ]
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YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
10.475273
110
[]
[]
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[ -282.11064657 ]
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[ -289.80709731 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.017752
110
[]
[]
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[ -282.11064657 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
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[ -298.913495 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.594172
110
[]
[]
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[ -282.11064657 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
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[ -298.48991487 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
0.310425
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
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[ -470.34304225 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.442892
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -484.49482777 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.17138
100
[]
[]
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[ -467.26683964 ]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -487.60994346999996 ]
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[]
YohannesCombined2023
CO(g) + * -> CO*
-2.402932
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -484.4548678 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.996931
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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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[ -471.65039825 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.398335
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
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[ -484.45027035 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.961449
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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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[ -471.61491550999995 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.186374
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -487.6249369 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.195
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473, -14.22925213 ]
[]
[]
[]
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[ -479.30446467 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.394823
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
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[ -484.44675898 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.634727
100
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.978391
100
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.486557
100
[]
[]
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[ -478.5960216 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.186374
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
[]
[]
[]
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[ -487.62493689999997 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.635955
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.595972
100
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.996676
100
[]
[]
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[ -467.26683964 ]
[]
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[ -471.65014334 ]
[]
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[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.252757
100
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[ -486.69132004 ]
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[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
0.977018
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -469.67644885 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.449647
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
[]
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[ -484.50158278 ]
[]
[]
[]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.987972
100
[]
[]
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[ -467.26683964 ]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
[]
[]
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[ -487.42653520999994 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.449485
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
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[ -484.50142120000004 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.473237
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
[]
[]
[]
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[ -487.91180045 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.225864
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
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[ -482.27779968 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.272368
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -470.92583471 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
2.422515
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.79748 ], [ 7.5, 8.26838, 7.20218 ], [ 7.5, 6.73162, 7.20218 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2O", "chemical_formula_reduced": "H2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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", "H", "H" ] } ]
[ -6.77325473, -14.22925213 ]
[]
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[ -475.68694931 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.40151
100
[]
[]
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[ -467.26683964 ]
[]
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[ -14.78509617 ]
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[ -484.4534462 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.439927
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
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[ -471.09339425 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.473704
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -487.91226749 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.957086
100
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[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.41533, 3.8314292539999997, 0.8172070380000002 ], [ 0, 5.937640746, 1.6344140760000003 ], [ 0, 8.715964254, 1.6344140760000003 ], [ 1.41533, 1.053105746, 0.8172070380000002 ], [ 1.41533, 7.326802499999999, 0.8172070380000002 ], [ 0, 2.4422675, 1.6344140760000003 ], [ 0, 3.8314292539999997, 3.268533981 ], [ 1.41533, 5.937640746, 4.085741019 ], [ 1.41533, 8.715964254, 4.085741019 ], [ 0, 1.053105746, 3.268533981 ], [ 0, 7.326802499999999, 3.268533981 ], [ 1.41533, 2.4422675, 4.085741019 ], [ 1.4153300842155054, 3.852986649363434, 5.722640559818075 ], [ -0.0030839732129356867, 5.95568955650616, 6.550436770554054 ], [ -0.002622619053029356, 8.734662977581745, 6.555048144755309 ], [ 1.4153300169490342, 1.059541124127984, 5.722012672227222 ], [ 1.4153299804026804, 7.33874657321663, 5.737573046104282 ], [ -0.0019953169385312094, 2.463507873209723, 6.493983604183219 ], [ 0.021848980552961108, 3.8343975934282963, 8.164683520712192 ], [ 1.415329967690908, 5.906767791203489, 8.827294198739082 ], [ 1.415329936970786, 8.819101491325094, 8.832003497080947 ], [ 0.022486599241419238, 1.113059114685104, 8.164867969779166 ], [ 0.00205448565916652, 7.364227102145549, 8.321631768247524 ], [ 1.4153300805079045, 2.4745205566999955, 8.933302893316997 ], [ 4.24599, 3.8314292539999997, 0.8172070380000002 ], [ 2.83066, 5.937640746, 1.6344140760000003 ], [ 2.83066, 8.715964254, 1.6344140760000003 ], [ 4.24599, 1.053105746, 0.8172070380000002 ], [ 4.24599, 7.326802499999999, 0.8172070380000002 ], [ 2.83066, 2.4422675, 1.6344140760000003 ], [ 2.83066, 3.8314292539999997, 3.268533981 ], [ 4.24599, 5.937640746, 4.085741019 ], [ 4.24599, 8.715964254, 4.085741019 ], [ 2.83066, 1.053105746, 3.268533981 ], [ 2.83066, 7.326802499999999, 3.268533981 ], [ 4.24599, 2.4422675, 4.085741019 ], [ 4.245989974046791, 3.852046309008959, 5.725432710230145 ], [ 2.833744041538722, 5.955689611590515, 6.550437092056012 ], [ 2.8332826826119004, 8.734663005653582, 6.555048180242342 ], [ 4.245990001059321, 1.060666099889988, 5.725562991721514 ], [ 4.245989987288229, 7.340060441992657, 5.734009570861617 ], [ 2.8326552268967897, 2.4635079108153874, 6.493983691576666 ], [ 2.8088110941287177, 3.8343976585761417, 8.164683350162552 ], [ 4.245990070974072, 5.910259340162208, 8.836389034904569 ], [ 4.245989927966609, 8.812427071159696, 8.841000444584633 ], [ 2.8081734982155173, 1.1130593286666373, 8.164868137680518 ], [ 2.8286054650827066, 7.364227053946734, 8.321631659138122 ], [ 4.245989786548123, 2.4723520837822592, 9.010223241766687 ], [ 4.24598997245782, 2.477765808224856, 10.032118851865285 ] ], "chemical_formula_anonymous": "AB16C32", "chemical_formula_descriptive": "HN16Tc32", "chemical_formula_reduced": "HN16Tc32", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "Tc" ], "elements_ratios": [ 0.02040816326530612, 0.32653061224489793, 0.6530612244897959 ], "lattice_vectors": [ [ 5.66132, 0, 0 ], [ 0, 9.76907, 0 ], [ 0, 0, 29.4171 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 49, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "H" ] } ]
[ -471.6105526 ]
[]
[]
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[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.996676
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.188697
100
[]
[]
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[ -467.26683964 ]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -487.62726004 ]
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[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.442448
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
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[ -471.09591506 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.978391
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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" ] }, { "cartesian_site_positions": [ [ 7.5, 7.5, 7.79748 ], [ 7.5, 8.26838, 7.20218 ], [ 7.5, 6.73162, 7.20218 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "H2O", "chemical_formula_reduced": "H2O", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "O" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "lattice_vectors": [ [ 15, 0, 0 ], [ 0, 15, 0 ], [ 0, 0, 15 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 3, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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", "H", "H" ] } ]
[ -6.77325473, -14.22925213 ]
[]
[]
[]
[]
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[ -479.08785524 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.256818
100
[]
[]
[ { "cartesian_site_positions": [ [ 1.41533, 3.83143, 0.81721 ], [ 0, 5.93764, 1.63441 ], [ 0, 8.71596, 1.63441 ], [ 1.41533, 1.05311, 0.81721 ], [ 0, 3.83143, 3.26853 ], [ 1.41533, 5.93764, 4.08574 ], [ 1.41533, 8.71596, 4.08574 ], [ 0, 1.05311, 3.26853 ], [ 1.41533, 3.83892, 5.72287 ], [ 0, 5.93383, 6.55999 ], [ 0, 8.71977, 6.55999 ], [ 1.41533, 1.04562, 5.72287 ], [ 0, 3.78295, 8.1621 ], [ 1.41533, 5.87313, 8.84215 ], [ 1.41533, 8.78048, 8.84215 ], [ 0, 1.10159, 8.1621 ], [ 4.24599, 3.83143, 0.81721 ], [ 2.83066, 5.93764, 1.63441 ], [ 2.83066, 8.71596, 1.63441 ], [ 4.24599, 1.05311, 0.81721 ], [ 2.83066, 3.83143, 3.26853 ], [ 4.24599, 5.93764, 4.08574 ], [ 4.24599, 8.71596, 4.08574 ], [ 2.83066, 1.05311, 3.26853 ], [ 4.24599, 3.83892, 5.72287 ], [ 2.83066, 5.93383, 6.55999 ], [ 2.83066, 8.71977, 6.55999 ], [ 4.24599, 1.04562, 5.72287 ], [ 2.83066, 3.78295, 8.1621 ], [ 4.24599, 5.87313, 8.84215 ], [ 4.24599, 8.78048, 8.84215 ], [ 2.83066, 1.10159, 8.1621 ], [ 1.41533, 7.3268, 0.81721 ], [ 0, 2.44227, 1.63441 ], [ 0, 7.3268, 3.26853 ], [ 1.41533, 2.44227, 4.08574 ], [ 1.41533, 7.3268, 5.7403 ], [ 0, 2.44227, 6.47922 ], [ 0, 7.3268, 8.32469 ], [ 1.41533, 2.44227, 8.91979 ], [ 4.24599, 7.3268, 0.81721 ], [ 2.83066, 2.44227, 1.63441 ], [ 2.83066, 7.3268, 3.26853 ], [ 4.24599, 2.44227, 4.08574 ], [ 4.24599, 7.3268, 5.7403 ], [ 2.83066, 2.44227, 6.47922 ], [ 2.83066, 7.3268, 8.32469 ], [ 4.24599, 2.44227, 8.91979 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N16Tc32", "chemical_formula_reduced": "NTc2", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Tc" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 5.66132, 0, 0 ], [ 0, 9.76907, 0 ], [ 0, 0, 29.4171 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
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[ -483.3087536 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.999905
100
[]
[]
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[ -467.26683964 ]
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[ -14.78509617 ]
[]
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[ -483.05184112999996 ]
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[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.957086
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
[]
[]
[]
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[ -471.61055259 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.175775
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.595972
100
[]
[]
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[ -467.26683964 ]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
1.30353
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473, -14.22925213 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.176205
100
[]
[]
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[ -467.26683964 ]
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[ -487.61476774 ]
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[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.959703
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
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[ -471.61316957 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.172703
100
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[ -487.61126601 ]
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YohannesCombined2023
CO(g) + * -> CO*
-2.449653
100
[]
[]
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[ -467.26683964 ]
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[ -484.50158833 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.635956
100
[]
[]
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[ -467.26683964 ]
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[ -14.78509617 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.877649
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473, -14.22925213 ]
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[ -478.987113 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.098809
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
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[ -482.15074519 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.977434
100
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[]
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[ -479.08689885 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.252757
100
[]
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[ -467.26683964 ]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[]
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[ -486.69132005 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.995533
100
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
[]
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[ -471.64899979999996 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.959703
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -471.61316956 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.999905
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
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[ -483.05184113 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.396181
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
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[ -484.44811677 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.673333
100
[]
[]
[ { "cartesian_site_positions": [ [ 1.41533, 3.83143, 0.81721 ], [ 0, 5.93764, 1.63441 ], [ 0, 8.71596, 1.63441 ], [ 1.41533, 1.05311, 0.81721 ], [ 0, 3.83143, 3.26853 ], [ 1.41533, 5.93764, 4.08574 ], [ 1.41533, 8.71596, 4.08574 ], [ 0, 1.05311, 3.26853 ], [ 1.41533, 3.83892, 5.72287 ], [ 0, 5.93383, 6.55999 ], [ 0, 8.71977, 6.55999 ], [ 1.41533, 1.04562, 5.72287 ], [ 0, 3.78295, 8.1621 ], [ 1.41533, 5.87313, 8.84215 ], [ 1.41533, 8.78048, 8.84215 ], [ 0, 1.10159, 8.1621 ], [ 4.24599, 3.83143, 0.81721 ], [ 2.83066, 5.93764, 1.63441 ], [ 2.83066, 8.71596, 1.63441 ], [ 4.24599, 1.05311, 0.81721 ], [ 2.83066, 3.83143, 3.26853 ], [ 4.24599, 5.93764, 4.08574 ], [ 4.24599, 8.71596, 4.08574 ], [ 2.83066, 1.05311, 3.26853 ], [ 4.24599, 3.83892, 5.72287 ], [ 2.83066, 5.93383, 6.55999 ], [ 2.83066, 8.71977, 6.55999 ], [ 4.24599, 1.04562, 5.72287 ], [ 2.83066, 3.78295, 8.1621 ], [ 4.24599, 5.87313, 8.84215 ], [ 4.24599, 8.78048, 8.84215 ], [ 2.83066, 1.10159, 8.1621 ], [ 1.41533, 7.3268, 0.81721 ], [ 0, 2.44227, 1.63441 ], [ 0, 7.3268, 3.26853 ], [ 1.41533, 2.44227, 4.08574 ], [ 1.41533, 7.3268, 5.7403 ], [ 0, 2.44227, 6.47922 ], [ 0, 7.3268, 8.32469 ], [ 1.41533, 2.44227, 8.91979 ], [ 4.24599, 7.3268, 0.81721 ], [ 2.83066, 2.44227, 1.63441 ], [ 2.83066, 7.3268, 3.26853 ], [ 4.24599, 2.44227, 4.08574 ], [ 4.24599, 7.3268, 5.7403 ], [ 2.83066, 2.44227, 6.47922 ], [ 2.83066, 7.3268, 8.32469 ], [ 4.24599, 2.44227, 8.91979 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "N16Tc32", "chemical_formula_reduced": "NTc2", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Tc" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "lattice_vectors": [ [ 5.66132, 0, 0 ], [ 0, 9.76907, 0 ], [ 0, 0, 29.4171 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "Tc", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 1.41533, 3.8314292539999997, 0.8172070380000002 ], [ 0, 5.937640746, 1.6344140760000003 ], [ 0, 8.715964254, 1.6344140760000003 ], [ 1.41533, 1.053105746, 0.8172070380000002 ], [ 1.41533, 7.326802499999999, 0.8172070380000002 ], [ 0, 2.4422675, 1.6344140760000003 ], [ 0, 3.8314292539999997, 3.268533981 ], [ 1.41533, 5.937640746, 4.085741019 ], [ 1.41533, 8.715964254, 4.085741019 ], [ 0, 1.053105746, 3.268533981 ], [ 0, 7.326802499999999, 3.268533981 ], [ 1.41533, 2.4422675, 4.085741019 ], [ 1.41533, 3.841107853960458, 5.712353746743931 ], [ 0.0009529587335627744, 5.9248073635287355, 6.567892306672486 ], [ -0.008473500925945952, 8.713593837902968, 6.556094811840158 ], [ 1.41533, 1.0461093947591815, 5.724155971432821 ], [ 1.41533, 7.324998110143454, 5.746988467375715 ], [ -0.0020259036856642354, 2.4652612032680756, 6.482576341949832 ], [ 0.0017486752036964112, 3.761540166966214, 8.155811862471348 ], [ 1.41533, 5.937057197759939, 8.832882573887678 ], [ 1.41533, 8.768260172745544, 8.841032287673663 ], [ -0.00026028778167999146, 1.084581259552938, 8.153018857873246 ], [ -0.04044989977571478, 7.350082904979066, 8.330830430096448 ], [ 1.41533, 2.4013911162001054, 8.905939462008904 ], [ 4.24599, 3.8314292539999997, 0.8172070380000002 ], [ 2.83066, 5.937640746, 1.6344140760000003 ], [ 2.83066, 8.715964254, 1.6344140760000003 ], [ 4.24599, 1.053105746, 0.8172070380000002 ], [ 4.24599, 7.326802499999999, 0.8172070380000002 ], [ 2.83066, 2.4422675, 1.6344140760000003 ], [ 2.83066, 3.8314292539999997, 3.268533981 ], [ 4.24599, 5.937640746, 4.085741019 ], [ 4.24599, 8.715964254, 4.085741019 ], [ 2.83066, 1.053105746, 3.268533981 ], [ 2.83066, 7.326802499999999, 3.268533981 ], [ 4.24599, 2.4422675, 4.085741019 ], [ 4.24599, 3.8449032034192854, 5.720439668973384 ], [ 2.82970704126635, 5.9248073635287355, 6.567892306672493 ], [ 2.8391335009259824, 8.713593837902968, 6.556094811840158 ], [ 4.24599, 1.0493309221343767, 5.725448030464923 ], [ 4.24599, 7.319953030395093, 5.7405152897513725 ], [ 2.8326859036857504, 2.4652612032680756, 6.482576341949837 ], [ 2.828911324796303, 3.761540166966214, 8.155811862471348 ], [ 4.24599, 5.864306912942687, 8.824563611076407 ], [ 4.24599, 8.801229398314732, 8.869656127833833 ], [ 2.8309202877816113, 1.0845812595529394, 8.153018857873246 ], [ 2.8711098997758007, 7.350082904979066, 8.330830430096448 ], [ 4.24599, 2.4343776910173607, 8.912099186826165 ], [ 1.41533, 4.576417249254037, 9.81992429409087 ] ], "chemical_formula_anonymous": "AB16C32", "chemical_formula_descriptive": "HN16Tc32", "chemical_formula_reduced": "HN16Tc32", "dimension_types": [ 1, 1, 1 ], "elements": [ "H", "N", "Tc" ], "elements_ratios": [ 0.02040816326530612, 0.32653061224489793, 0.6530612244897959 ], "lattice_vectors": [ [ 5.66132, 0, 0 ], [ 0, 9.76907, 0 ], [ 0, 0, 29.4171 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 49, "species": [ { "attached": null, "chemical_symbols": [ "H" ], "concentration": [ 1 ], "mass": null, "name": "H", "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": [ "Tc" ], "concentration": [ 1 ], "mass": null, "name": "Tc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "Tc", "Tc", "Tc", "Tc", "N", "N", "H" ] } ]
[ -471.3268004 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.396181
100
[]
[]
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[ -467.26683964 ]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -484.44811678 ]
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[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.4732
100
[]
[]
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[ -467.26683964 ]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
[]
[]
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[ -487.91176286 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.672591
100
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.978837
100
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.196817
100
[]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.272368
100
[]
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[ -467.26683964 ]
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[ -6.77325473 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
1.37183
100
[]
[]
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[ -467.26683964 ]
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[ -6.77325473, -14.22925213 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
1.30353
100
[]
[]
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[ -467.26683964 ]
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[ -6.77325473, -14.22925213 ]
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[ -476.80593432 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
0.977018
100
[]
[]
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[ -467.26683964 ]
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[ -6.77325473 ]
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[ -469.67644885000004 ]
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[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.672586
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -471.32605269 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.95845
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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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[ -471.61191687999997 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.194021
100
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.027161
100
[]
[]
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[ -467.26683964 ]
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[ -479.13662513 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.991967
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
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[ -471.64543447 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.850828
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
[]
[]
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[ -487.28939131 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.449797
100
[]
[]
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[ -467.26683964 ]
[]
[]
[ { "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 ]
[]
[]
[]
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[ -484.501733 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.40151
100
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[ -467.26683964 ]
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[ -14.78509617 ]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.486557
100
[]
[]
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[ -467.26683964 ]
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[ -478.59602161 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
0.310425
100
[]
[]
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[ -467.26683964 ]
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[ -6.77325473 ]
[]
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[ -470.34304226 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.634727
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -483.68666245000003 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.961449
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
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[ -471.61491551 ]
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