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
0.5H2(g) + * -> H*
-0.672586
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -471.32605268 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.473505
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
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[ -487.91206802 ]
[]
[]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.979196
100
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.977448
100
[]
[]
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[ -467.26683964 ]
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[ -479.08691273 ]
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[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.470768
100
[]
[]
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[ -467.26683964 ]
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[ -487.90933116 ]
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[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.192825
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473, -14.22925213 ]
[]
[]
[]
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[ -479.30228932999995 ]
[]
[]
[]
[]
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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[ -484.44675897999997 ]
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[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.994263
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
[]
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[ -471.64773002 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-3.023468
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -488.46203126 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.449485
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -484.5014212 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.877649
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" ] }, { "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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[ -478.98711299999997 ]
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[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.95845
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -471.61191688 ]
[]
[]
[]
[]
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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[]
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[ -487.60994348 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-2.402932
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -484.45486781000005 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.447784
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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[ -483.49972025 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.987972
100
[]
[]
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[ -467.26683964 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.473237
100
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.196688
100
[]
[]
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[ -467.26683964 ]
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[ -479.30615223 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.995533
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -471.64899981 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.47079
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*
-1.196817
100
[]
[]
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[ -467.26683964 ]
[]
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[ -6.77325473, -14.22925213 ]
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[ -479.30628164 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.172703
100
[]
[]
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[ -467.26683964 ]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -487.61126601000007 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.996931
100
[]
[]
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[ -467.26683964 ]
[]
[]
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[ -6.77325473 ]
[]
[]
[]
[]
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[ -471.65039824999997 ]
[]
[]
[]
[]
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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[ -484.45027036 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
1.368903
100
[]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.192825
100
[]
[]
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[ -467.26683964 ]
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[ -479.30228933 ]
[]
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[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.025454
100
[]
[]
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[ -265.82512055 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.812714
100
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[ -285.80955809 ]
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[]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.803671
100
[]
[]
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[ -265.82512055 ]
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[ -285.80051544 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.948794
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -282.55901023 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.072744
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -280.6829612 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.9747
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -282.58491674 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.872141
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -282.48235779 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.230275
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
[]
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[ -286.22711919 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.183299
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
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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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[ -277.85104411 ]
[]
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[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.517417
100
[]
[]
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[ -277.18516264 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.232117
100
[]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.517417
100
[]
[]
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[ -265.82512055 ]
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[ -6.77325473, -14.22925213 ]
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[ -277.18516263 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.971403
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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": [ [ 2.72601617280001, 0, 0.7014597630000675 ], [ 1.970398768000001, 2.15229, 2.01014375 ], [ 4.23734382719999, 2.15229, 0.7014597630000675 ], [ 4.23734382719999, 2.15229, 3.3188277369999324 ], [ 0.35072123199999905, 0, 2.01014375 ], [ 2.72601617280001, 0, 3.3188277369999324 ], [ 0.3997992593287244, 0.007359669576988881, 4.707551799874967 ], [ 4.270777834060338, 2.148947991463694, 6.0320439796214 ], [ 1.9137222560606777, 2.1374377162924847, 4.671142714580722 ], [ 1.959965065699012, 2.1579522674660527, 7.168524448527778 ], [ 2.668870200956288, 0.018795624942937864, 6.068787604928855 ], [ 0.38290685013563874, 0.02313717989811291, 7.178736494412626 ], [ 2.72601617280001, 4.30458, 0.7014597630000675 ], [ 1.970398768000001, 6.456869999999999, 2.01014375 ], [ 4.23734382719999, 6.456869999999999, 0.7014597630000675 ], [ 4.23734382719999, 6.456869999999999, 3.3188277369999324 ], [ 0.35072123199999905, 4.30458, 2.01014375 ], [ 2.72601617280001, 4.30458, 3.3188277369999324 ], [ 0.41487259604978244, 4.316463726121021, 4.7031720483651185 ], [ 4.309731397240105, 6.450587977486816, 6.064066472939466 ], [ 1.9292612863800471, 6.448935541867881, 4.67926327202953 ], [ 1.9300652084867347, 6.485432792343673, 7.085342859518165 ], [ 2.686151039042264, 4.320121264690605, 6.049595561146493 ], [ 0.40528942468842544, 4.201639611909964, 7.12086336852004 ], [ 1.16056, 1.076145, 0.6699407089998908 ], [ 1.16056, 3.2284349999999997, 3.3503467910001095 ], [ 3.4669184491601968, 1.0743592388065757, 4.706042684662779 ], [ 3.4312786464341998, 3.2240439719646576, 7.34006042481646 ], [ 1.16056, 5.380725, 0.6699407089998908 ], [ 1.16056, 7.533014999999999, 3.3503467910001095 ], [ 3.4965480102594464, 5.387591110307805, 4.712168756488047 ], [ 3.5019963788189568, 7.528340831283923, 7.325742417097913 ], [ 1.0490048646466048, 1.6135911152582287, 8.604806340855113 ], [ 0.5264420560135195, 1.4021008754260602, 9.645916521659872 ] ], "chemical_formula_anonymous": "ABC8D24", "chemical_formula_descriptive": "CFe24N8O", "chemical_formula_reduced": "CFe24N8O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "N", "O" ], "elements_ratios": [ 0.029411764705882353, 0.7058823529411765, 0.23529411764705882, 0.029411764705882353 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "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": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N", "C", "O" ] } ]
[ -282.58161983 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.968682
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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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[ -282.57889846999996 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.970503
100
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[]
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[ -265.82512055 ]
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[]
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[ -14.78509617 ]
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[ -282.58071979 ]
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[]
YohannesCombined2023
0.5H2(g) + * -> H*
0.037877
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -269.17387133 ]
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[]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.634482
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -269.84622946999997 ]
[]
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[]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.230275
100
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.804529
100
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -285.80137344 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.185579
100
[]
[]
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[ -265.82512055 ]
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[ -6.77325473, -14.22925213 ]
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[ -277.85332396 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.968682
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40389, 0.03154, 4.65596 ], [ 4.28974, 2.1596, 6.06969 ], [ 1.91915, 2.15897, 4.71067 ], [ 1.94045, 2.1799, 7.17069 ], [ 2.68561, 0.03069, 6.03395 ], [ 0.36713, 0.03517, 7.16197 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.39296, 4.32877, 4.6724 ], [ 4.27604, 6.47623, 6.04778 ], [ 1.91059, 6.46361, 4.70739 ], [ 1.91927, 6.59932, 7.12252 ], [ 2.65709, 4.33769, 6.06239 ], [ 0.38866, 4.32156, 7.07558 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.49082, 1.09109, 4.70634 ], [ 3.47075, 3.26942, 7.33118 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.46928, 5.39342, 4.70886 ], [ 3.53617, 7.57976, 7.34036 ], [ 1.12108, 0.72606, 8.62004 ], [ 1.53104, 1.06805, 9.67865 ] ], "chemical_formula_anonymous": "ABC8D24", "chemical_formula_descriptive": "CFe24N8O", "chemical_formula_reduced": "CFe24N8O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "N", "O" ], "elements_ratios": [ 0.029411764705882353, 0.7058823529411765, 0.23529411764705882, 0.029411764705882353 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "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": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N", "C", "O" ] } ]
[ -282.57889847 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.972984
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40063, 0.0021, 4.70832 ], [ 4.2703, 2.14342, 6.03114 ], [ 1.91324, 2.12905, 4.6573 ], [ 1.94865, 2.14572, 7.15605 ], [ 2.66931, 0.01564, 6.06516 ], [ 0.37702, 0.00969, 7.17744 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40477, 4.3132, 4.69572 ], [ 4.29864, 6.44691, 6.06049 ], [ 1.91928, 6.44354, 4.67663 ], [ 1.92012, 6.48321, 7.08129 ], [ 2.67115, 4.31494, 6.05032 ], [ 0.38993, 4.19594, 7.11445 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.46945, 1.07036, 4.70407 ], [ 3.42, 3.2122, 7.33511 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48476, 5.38228, 4.70981 ], [ 3.49071, 7.52262, 7.32791 ], [ 1.15419, 1.52951, 8.62697 ], [ 0.7242, 1.24596, 9.69318 ] ], "chemical_formula_anonymous": "ABC8D24", "chemical_formula_descriptive": "CFe24N8O", "chemical_formula_reduced": "CFe24N8O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "N", "O" ], "elements_ratios": [ 0.029411764705882353, 0.7058823529411765, 0.23529411764705882, 0.029411764705882353 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "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": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N", "C", "O" ] } ]
[ -282.58320065 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.189523
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.189523
100
[]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.19082
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -277.85856566 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.63193
100
[]
[]
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[ -265.82512055 ]
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[ -6.77325473 ]
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[ -269.84367819000005 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.63193
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -6.77325473 ]
[]
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[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40144, 0.00974, 4.7007 ], [ 4.29139, 2.14285, 6.05015 ], [ 1.91997, 2.15016, 4.70414 ], [ 1.96499, 2.15536, 7.17189 ], [ 2.66124, 0.02286, 6.04713 ], [ 0.34827, 0.03201, 7.17437 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40266, 4.32099, 4.67849 ], [ 4.29617, 6.45141, 6.05923 ], [ 1.9225, 6.44648, 4.67797 ], [ 1.92555, 6.5125, 7.07969 ], [ 2.66537, 4.32944, 6.0568 ], [ 0.39071, 4.27932, 7.07446 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48185, 1.07935, 4.70299 ], [ 3.46325, 3.24512, 7.32264 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48611, 5.38536, 4.70869 ], [ 3.50287, 7.54227, 7.32487 ], [ 1.07496, 1.16094, 8.18963 ] ], "chemical_formula_anonymous": "AB8C24", "chemical_formula_descriptive": "HFe24N8", "chemical_formula_reduced": "Fe24HN8", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "N" ], "elements_ratios": [ 0.7272727272727273, 0.030303030303030304, 0.24242424242424243 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 33, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "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 } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N", "H" ] } ]
[ -269.84367819 ]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.517742
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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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[ -277.18548691 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.634027
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -269.84577468 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.185579
100
[]
[]
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[ -265.82512055 ]
[]
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[ -6.77325473, -14.22925213 ]
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[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.260129
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -286.25697318 ]
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[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.635016
100
[]
[]
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[ -265.82512055 ]
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[ -6.77325473 ]
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[ -269.84676363 ]
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[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.319441
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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
H2O(g) - 0.5H2(g) + * -> HO*
0.005388
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -276.66235684 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.231284
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -285.22812844 ]
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[]
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[]
YohannesCombined2023
CO(g) + * -> CO*
-0.496679
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617 ]
[]
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[ -281.10689525 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.807016
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -285.80386053 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.084607
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -6.77325473, -14.22925213 ]
[]
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[ -276.75235265 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.185956
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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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[ -277.85370176 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.223479
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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": [ [ 2.7260161728, 0, 0.701459763 ], [ 1.9703987680000001, 2.15229, 2.01014375 ], [ 4.2373438272, 2.15229, 0.701459763 ], [ 4.2373438272, 2.15229, 3.3188277370000003 ], [ 0.35072123200000005, 0, 2.01014375 ], [ 2.7260161728, 0, 3.3188277370000003 ], [ 1.16056, 1.076145, 0.6699407090000001 ], [ 1.16056, 3.2284349999999997, 3.350346791 ], [ 0.39566827546447636, 0.013350268550703407, 4.675588953933181 ], [ 4.266343487209516, 2.1313433261943087, 6.040139486200448 ], [ 1.9022007022984362, 2.1334009323092644, 4.690322139583159 ], [ 1.9143556282648448, 2.2494968254661067, 7.127640452549992 ], [ 2.6559298449080875, 0.013561181077194872, 6.062623472416226 ], [ 0.3843426023877278, -0.01485081615442489, 7.080682867659624 ], [ 3.462452345067327, 1.0722665613721933, 4.707652904054792 ], [ 3.48168, 3.2284349999999997, 7.307885728946834 ], [ 2.7260161728, 4.30458, 0.701459763 ], [ 1.9703987680000001, 6.456869999999999, 2.01014375 ], [ 4.2373438272, 6.456869999999999, 0.701459763 ], [ 4.2373438272, 6.456869999999999, 3.3188277370000003 ], [ 0.35072123200000005, 4.30458, 2.01014375 ], [ 2.7260161728, 4.30458, 3.3188277370000003 ], [ 1.16056, 5.380725, 0.6699407090000001 ], [ 1.16056, 7.533014999999999, 3.350346791 ], [ 0.4189192977015635, 4.323469067690734, 4.690322139583159 ], [ 4.307430155091915, 6.443308818922809, 6.062623472416221 ], [ 1.9254517245355245, 6.443519731449292, 4.675588953933181 ], [ 1.9367773976122737, 6.471720816154418, 7.080682867659624 ], [ 2.697016512790499, 4.3255266738056966, 6.040139486200448 ], [ 0.4067643717351537, 4.207373174533906, 7.127640452549992 ], [ 3.5009076549326728, 5.384603438627821, 4.707652904054792 ], [ 3.48168, 7.533014999999999, 7.323144161638682 ], [ 1.16056, 3.2284350000000073, 8.270478478736287 ] ], "chemical_formula_anonymous": "AB8C24", "chemical_formula_descriptive": "HFe24N8", "chemical_formula_reduced": "Fe24HN8", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "N" ], "elements_ratios": [ 0.7272727272727273, 0.030303030303030304, 0.24242424242424243 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 33, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "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 } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "H" ] } ]
[ -269.43522713 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.633447
100
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[]
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[ -6.77325473 ]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.025454
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -286.02229782 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.972984
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -282.58320065000004 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.183299
100
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[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.190035
100
[]
[]
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[ -265.82512055 ]
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[ -277.85778012 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.229364
100
[]
[]
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[ -265.82512055 ]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.28533
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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
H2O(g) - 0.5H2(g) + * -> HO*
-1.19082
100
[]
[]
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[ -265.82512055 ]
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[ -277.85856565 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.635174
100
[]
[]
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[ -265.82512055 ]
[]
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[ -6.77325473 ]
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[ -269.84692145 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.222569
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -6.77325473 ]
[]
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[ -269.43431671 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.634482
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -269.84622947 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-0.072744
100
[]
[]
[ { "cartesian_site_positions": [ [ 2.72602, 0, 0.70146 ], [ 1.9704, 2.15229, 2.01014 ], [ 4.23734, 2.15229, 0.70146 ], [ 4.23734, 2.15229, 3.31883 ], [ 0.35072, 0, 2.01014 ], [ 2.72602, 0, 3.31883 ], [ 0.40227, 0.0164, 4.68075 ], [ 4.29798, 2.13348, 6.06311 ], [ 1.91885, 2.13589, 4.68075 ], [ 1.93483, 2.18172, 7.08937 ], [ 2.66538, 0.01881, 6.06311 ], [ 0.38629, 8.57973, 7.08937 ], [ 2.72602, 4.30458, 0.70146 ], [ 1.9704, 6.45687, 2.01014 ], [ 4.23734, 6.45687, 0.70146 ], [ 4.23734, 6.45687, 3.31883 ], [ 0.35072, 4.30458, 2.01014 ], [ 2.72602, 4.30458, 3.31883 ], [ 0.40227, 4.32098, 4.68075 ], [ 4.29798, 6.43806, 6.06311 ], [ 1.91885, 6.44047, 4.68075 ], [ 1.93483, 6.4863, 7.08937 ], [ 2.66538, 4.32339, 6.06311 ], [ 0.38629, 4.27515, 7.08937 ], [ 1.16056, 1.07614, 0.66994 ], [ 1.16056, 3.22843, 3.35035 ], [ 3.48168, 1.07614, 4.71039 ], [ 3.48168, 3.22843, 7.33677 ], [ 1.16056, 5.38072, 0.66994 ], [ 1.16056, 7.53301, 3.35035 ], [ 3.48168, 5.38072, 4.71039 ], [ 3.48168, 7.53301, 7.33677 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -265.82512055 ]
[]
[]
[ { "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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[ -280.68296121000003 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.971403
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -282.58161982 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-0.084607
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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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[ -276.75235263999997 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.222569
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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": [ [ 2.7260161728, 0, 0.701459763 ], [ 1.9703987680000001, 2.15229, 2.01014375 ], [ 4.2373438272, 2.15229, 0.701459763 ], [ 4.2373438272, 2.15229, 3.3188277370000003 ], [ 0.35072123200000005, 0, 2.01014375 ], [ 2.7260161728, 0, 3.3188277370000003 ], [ 1.16056, 1.076145, 0.6699407090000001 ], [ 1.16056, 3.2284349999999997, 3.350346791 ], [ 0.40008660855895123, 0.017466308299424235, 4.6750928900331 ], [ 4.2666735602765975, 2.1433827955178635, 6.034559795559311 ], [ 1.908037163647872, 2.1360549828304842, 4.687076736538273 ], [ 1.9123367236884077, 2.259564135382687, 7.118795006176794 ], [ 2.665867375782144, 0.020340714959133564, 6.063457177002554 ], [ 0.39375075457121683, -0.0024645776574624256, 7.077769939327937 ], [ 3.467832680133214, 1.073861778133115, 4.703795407181313 ], [ 3.483734550629407, 3.236567646895834, 7.3069439047349345 ], [ 2.7260161728, 4.30458, 0.701459763 ], [ 1.9703987680000001, 6.456869999999999, 2.01014375 ], [ 4.2373438272, 6.456869999999999, 0.701459763 ], [ 4.2373438272, 6.456869999999999, 3.3188277370000003 ], [ 0.35072123200000005, 4.30458, 2.01014375 ], [ 2.7260161728, 4.30458, 3.3188277370000003 ], [ 1.16056, 5.380725, 0.6699407090000001 ], [ 1.16056, 7.533014999999999, 3.350346791 ], [ 0.4200878753425954, 4.330475726515245, 4.69059348119443 ], [ 4.310237589622972, 6.450073160174825, 6.067538338616642 ], [ 1.9276043822092754, 6.452845362430213, 4.681788699713326 ], [ 1.9449993669600676, 6.488925385372569, 7.090912854027845 ], [ 2.693447920690034, 4.339146128885381, 6.043928185576303 ], [ 0.40383230017970695, 4.222148669246276, 7.126375621388558 ], [ 3.4997551553037853, 5.392783146850271, 4.70836221699922 ], [ 3.493550708073415, 7.547642666340036, 7.329442569812469 ], [ 1.171528221052899, 3.2519407746121782, 8.262786397326716 ] ], "chemical_formula_anonymous": "AB8C24", "chemical_formula_descriptive": "HFe24N8", "chemical_formula_reduced": "Fe24HN8", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "H", "N" ], "elements_ratios": [ 0.7272727272727273, 0.030303030303030304, 0.24242424242424243 ], "lattice_vectors": [ [ 4.64224, 0, 0 ], [ 0, 8.60916, 0 ], [ 0, 0, 32.1623 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 33, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "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 } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "H" ] } ]
[ -269.43431671999997 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.635016
100
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[ -269.84676362 ]
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YohannesCombined2023
0.5H2(g) + * -> H*
-0.635174
100
[]
[]
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[ -265.82512055 ]
[]
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YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.231284
100
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -285.22812844000003 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.872141
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617 ]
[]
[]
[]
[]
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[ -282.4823578 ]
[]
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[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-1.803671
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -285.80051543999997 ]
[]
[]
[]
[]
YohannesCombined2023
-1.0H2O(g) + CO(g) + H2(g) + * -> CHO*
-2.229364
100
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[]
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[ -14.78509617, -6.77325473, -14.22925213 ]
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[ -286.22620769 ]
[]
[]
[]
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YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
0.005388
100
[]
[]
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[ -265.82512055 ]
[]
[]
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[ -6.77325473, -14.22925213 ]
[]
[]
[]
[]
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[ -276.66235684000003 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.9747
100
[]
[]
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[ -265.82512055 ]
[]
[]
[ { "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
H2O(g) - 0.5H2(g) + * -> HO*
-0.734164
110
[]
[]
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[ -266.48549279 ]
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[ -278.0622814 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.162702
110
[]
[]
[ { "cartesian_site_positions": [ [ 0, 4.02029, 2.64468 ], [ 0, 0, 0.32366 ], [ 2.15229, 1.30885, 4.21032 ], [ 2.15229, 5.32914, 1.88902 ], [ 2.15229, 6.73174, 4.21032 ], [ 2.15229, 2.71145, 1.88902 ], [ 2.15229, 4.02029, 4.26436 ], [ 2.15229, 0, 1.94333 ], [ 0, 2.71145, 0.37769 ], [ 0, 6.73174, 2.69899 ], [ 0, 5.32914, 0.37769 ], [ 0, 1.30885, 2.69899 ], [ 0, 4.02029, 7.36769 ], [ 0, 0, 4.93756 ], [ 2.34654, 1.17366, 8.70464 ], [ 2.16927, 5.31238, 6.49137 ], [ 1.95804, 6.86693, 8.70464 ], [ 2.13531, 2.72821, 6.49137 ], [ 2.15229, 4.02029, 8.59497 ], [ 2.15229, 0, 6.48665 ], [ 0.00924, 2.7378, 5.01983 ], [ -0.01048, 6.67214, 7.30351 ], [ -0.00924, 5.30279, 5.01983 ], [ 0.01048, 1.36845, 7.30351 ], [ 3.22843, 5.36042, 3.45466 ], [ 3.22843, 1.34013, 1.13335 ], [ 1.07614, 2.68017, 3.45466 ], [ 1.07614, 6.70046, 1.13335 ], [ 3.20272, 5.47989, 8.22902 ], [ 3.2441, 1.36016, 5.75557 ], [ 1.10186, 2.5607, 8.22902 ], [ 1.06048, 6.68043, 5.75557 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.30458, 0, 0 ], [ 0, 8.04059, 0 ], [ 0, 0, 27.8534 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -266.48549279 ]
[]
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[ -6.77325473, -14.22925213 ]
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[ -278.49081974 ]
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[]
YohannesCombined2023
0.5H2(g) + * -> H*
0.066009
110
[]
[]
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[ -266.48549279 ]
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[ -269.80611123 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.580931
110
[]
[]
[ { "cartesian_site_positions": [ [ 0, 4.02029, 2.64468 ], [ 0, 0, 0.32366 ], [ 2.15229, 1.30885, 4.21032 ], [ 2.15229, 5.32914, 1.88902 ], [ 2.15229, 6.73174, 4.21032 ], [ 2.15229, 2.71145, 1.88902 ], [ 2.15229, 4.02029, 4.26436 ], [ 2.15229, 0, 1.94333 ], [ 0, 2.71145, 0.37769 ], [ 0, 6.73174, 2.69899 ], [ 0, 5.32914, 0.37769 ], [ 0, 1.30885, 2.69899 ], [ 0, 4.02029, 7.36769 ], [ 0, 0, 4.93756 ], [ 2.34654, 1.17366, 8.70464 ], [ 2.16927, 5.31238, 6.49137 ], [ 1.95804, 6.86693, 8.70464 ], [ 2.13531, 2.72821, 6.49137 ], [ 2.15229, 4.02029, 8.59497 ], [ 2.15229, 0, 6.48665 ], [ 0.00924, 2.7378, 5.01983 ], [ -0.01048, 6.67214, 7.30351 ], [ -0.00924, 5.30279, 5.01983 ], [ 0.01048, 1.36845, 7.30351 ], [ 3.22843, 5.36042, 3.45466 ], [ 3.22843, 1.34013, 1.13335 ], [ 1.07614, 2.68017, 3.45466 ], [ 1.07614, 6.70046, 1.13335 ], [ 3.20272, 5.47989, 8.22902 ], [ 3.2441, 1.36016, 5.75557 ], [ 1.10186, 2.5607, 8.22902 ], [ 1.06048, 6.68043, 5.75557 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.30458, 0, 0 ], [ 0, 8.04059, 0 ], [ 0, 0, 27.8534 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -266.48549279 ]
[]
[]
[ { "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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[ -287.23814748 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.853541
110
[]
[]
[ { "cartesian_site_positions": [ [ 0, 4.02029, 2.64468 ], [ 0, 0, 0.32366 ], [ 2.15229, 1.30885, 4.21032 ], [ 2.15229, 5.32914, 1.88902 ], [ 2.15229, 6.73174, 4.21032 ], [ 2.15229, 2.71145, 1.88902 ], [ 2.15229, 4.02029, 4.26436 ], [ 2.15229, 0, 1.94333 ], [ 0, 2.71145, 0.37769 ], [ 0, 6.73174, 2.69899 ], [ 0, 5.32914, 0.37769 ], [ 0, 1.30885, 2.69899 ], [ 0, 4.02029, 7.36769 ], [ 0, 0, 4.93756 ], [ 2.34654, 1.17366, 8.70464 ], [ 2.16927, 5.31238, 6.49137 ], [ 1.95804, 6.86693, 8.70464 ], [ 2.13531, 2.72821, 6.49137 ], [ 2.15229, 4.02029, 8.59497 ], [ 2.15229, 0, 6.48665 ], [ 0.00924, 2.7378, 5.01983 ], [ -0.01048, 6.67214, 7.30351 ], [ -0.00924, 5.30279, 5.01983 ], [ 0.01048, 1.36845, 7.30351 ], [ 3.22843, 5.36042, 3.45466 ], [ 3.22843, 1.34013, 1.13335 ], [ 1.07614, 2.68017, 3.45466 ], [ 1.07614, 6.70046, 1.13335 ], [ 3.20272, 5.47989, 8.22902 ], [ 3.2441, 1.36016, 5.75557 ], [ 1.10186, 2.5607, 8.22902 ], [ 1.06048, 6.68043, 5.75557 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.30458, 0, 0 ], [ 0, 8.04059, 0 ], [ 0, 0, 27.8534 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -266.48549279 ]
[]
[]
[ { "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": [ [ 0, 4.02029, 2.64468 ], [ 0, 0, 0.32366 ], [ 2.15229, 1.30885, 4.21032 ], [ 2.15229, 5.32914, 1.88902 ], [ 2.15229, 6.73174, 4.21032 ], [ 2.15229, 2.71145, 1.88902 ], [ 2.15229, 4.02029, 4.26436 ], [ 2.15229, 0, 1.94333 ], [ 0, 2.71145, 0.37769 ], [ 0, 6.73174, 2.69899 ], [ 0, 5.32914, 0.37769 ], [ 0, 1.30885, 2.69899 ], [ 0.00014, 4.05268, 7.29676 ], [ -0.0012, 0.00574, 4.93885 ], [ 2.32193, 1.37542, 8.62384 ], [ 2.15252, 5.31798, 6.49539 ], [ 1.97836, 6.93679, 8.64117 ], [ 2.14705, 2.74821, 6.48423 ], [ 2.23787, 3.99627, 8.71289 ], [ 2.14426, 0.02114, 6.51489 ], [ 0.00719, 2.73921, 5.01179 ], [ -0.03109, 6.67735, 7.28416 ], [ -0.00662, 5.30914, 5.0104 ], [ 0.02718, 1.36624, 7.30902 ], [ 3.22843, 5.36042, 3.45466 ], [ 3.22843, 1.34013, 1.13335 ], [ 1.07614, 2.68017, 3.45466 ], [ 1.07614, 6.70046, 1.13335 ], [ 3.14418, 5.46452, 8.14859 ], [ 3.24538, 1.36548, 5.75718 ], [ 1.07608, 2.70726, 8.13094 ], [ 1.06429, 6.68844, 5.75287 ], [ 2.88764, 3.63566, 10.3087 ], [ 3.40218, 3.47871, 11.3509 ] ], "chemical_formula_anonymous": "ABC8D24", "chemical_formula_descriptive": "CFe24N8O", "chemical_formula_reduced": "CFe24N8O", "dimension_types": [ 1, 1, 1 ], "elements": [ "C", "Fe", "N", "O" ], "elements_ratios": [ 0.029411764705882353, 0.7058823529411765, 0.23529411764705882, 0.029411764705882353 ], "lattice_vectors": [ [ 4.30458, 0, 0 ], [ 0, 8.04059, 0 ], [ 0, 0, 27.8534 ] ], "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": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N", "C", "O" ] } ]
[ -283.12413013 ]
[]
[]
[]
[]
YohannesCombined2023
H2O(g) - 0.5H2(g) + * -> HO*
-1.191897
110
[]
[]
[ { "cartesian_site_positions": [ [ 0, 4.02029, 2.64468 ], [ 0, 0, 0.32366 ], [ 2.15229, 1.30885, 4.21032 ], [ 2.15229, 5.32914, 1.88902 ], [ 2.15229, 6.73174, 4.21032 ], [ 2.15229, 2.71145, 1.88902 ], [ 2.15229, 4.02029, 4.26436 ], [ 2.15229, 0, 1.94333 ], [ 0, 2.71145, 0.37769 ], [ 0, 6.73174, 2.69899 ], [ 0, 5.32914, 0.37769 ], [ 0, 1.30885, 2.69899 ], [ 0, 4.02029, 7.36769 ], [ 0, 0, 4.93756 ], [ 2.34654, 1.17366, 8.70464 ], [ 2.16927, 5.31238, 6.49137 ], [ 1.95804, 6.86693, 8.70464 ], [ 2.13531, 2.72821, 6.49137 ], [ 2.15229, 4.02029, 8.59497 ], [ 2.15229, 0, 6.48665 ], [ 0.00924, 2.7378, 5.01983 ], [ -0.01048, 6.67214, 7.30351 ], [ -0.00924, 5.30279, 5.01983 ], [ 0.01048, 1.36845, 7.30351 ], [ 3.22843, 5.36042, 3.45466 ], [ 3.22843, 1.34013, 1.13335 ], [ 1.07614, 2.68017, 3.45466 ], [ 1.07614, 6.70046, 1.13335 ], [ 3.20272, 5.47989, 8.22902 ], [ 3.2441, 1.36016, 5.75557 ], [ 1.10186, 2.5607, 8.22902 ], [ 1.06048, 6.68043, 5.75557 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.30458, 0, 0 ], [ 0, 8.04059, 0 ], [ 0, 0, 27.8534 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -266.48549279 ]
[]
[]
[ { "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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[ -278.52001451 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.030681
110
[]
[]
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[ -266.48549279 ]
[]
[]
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[ -6.77325473 ]
[]
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[ -269.90280104 ]
[]
[]
[]
[]
YohannesCombined2023
0.5H2(g) + * -> H*
-0.596707
110
[]
[]
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[ -266.48549279 ]
[]
[]
[ { "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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[ -270.46882753 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-1.231125
110
[]
[]
[ { "cartesian_site_positions": [ [ 0, 4.02029, 2.64468 ], [ 0, 0, 0.32366 ], [ 2.15229, 1.30885, 4.21032 ], [ 2.15229, 5.32914, 1.88902 ], [ 2.15229, 6.73174, 4.21032 ], [ 2.15229, 2.71145, 1.88902 ], [ 2.15229, 4.02029, 4.26436 ], [ 2.15229, 0, 1.94333 ], [ 0, 2.71145, 0.37769 ], [ 0, 6.73174, 2.69899 ], [ 0, 5.32914, 0.37769 ], [ 0, 1.30885, 2.69899 ], [ 0, 4.02029, 7.36769 ], [ 0, 0, 4.93756 ], [ 2.34654, 1.17366, 8.70464 ], [ 2.16927, 5.31238, 6.49137 ], [ 1.95804, 6.86693, 8.70464 ], [ 2.13531, 2.72821, 6.49137 ], [ 2.15229, 4.02029, 8.59497 ], [ 2.15229, 0, 6.48665 ], [ 0.00924, 2.7378, 5.01983 ], [ -0.01048, 6.67214, 7.30351 ], [ -0.00924, 5.30279, 5.01983 ], [ 0.01048, 1.36845, 7.30351 ], [ 3.22843, 5.36042, 3.45466 ], [ 3.22843, 1.34013, 1.13335 ], [ 1.07614, 2.68017, 3.45466 ], [ 1.07614, 6.70046, 1.13335 ], [ 3.20272, 5.47989, 8.22902 ], [ 3.2441, 1.36016, 5.75557 ], [ 1.10186, 2.5607, 8.22902 ], [ 1.06048, 6.68043, 5.75557 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Fe24N8", "chemical_formula_reduced": "Fe3N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N" ], "elements_ratios": [ 0.75, 0.25 ], "lattice_vectors": [ [ 4.30458, 0, 0 ], [ 0, 8.04059, 0 ], [ 0, 0, 27.8534 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N", "N", "N", "N", "N", "N", "N", "N" ] } ]
[ -266.48549279 ]
[]
[]
[ { "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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[ -285.88834086 ]
[]
[]
[]
[]
YohannesCombined2023
CO(g) + * -> CO*
-1.875845
110
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[ -283.14643402 ]
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YohannesCombined2023
CO(g) + 0.5H2(g) + * -> CHO*
-2.580931
110
[]
[]
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[ -14.78509617, -6.77325473 ]
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