Dataset Viewer
publication
string | equation
string | reaction_energy
float64 | activation_energy
string | dftCode
string | dftFunctional
string | facet
string | sites
string | other_structure
list | other_structure_energy
list | reactant_slab
list | reactant_slab_energy
list | product_slab
list | product_slab_energy
list | reactant_molecule
list | reactant_molecule_energy
list | product_molecule
list | product_molecule_energy
list | reactant_adslab
list | reactant_adslab_energy
list | product_adslab
list | product_adslab_energy
list | reactant_other
list | reactant_other_energy
list | product_other
list | product_other_energy
list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
FerrinHydrogen2012
|
H** -> H** + **
| -0.03 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.13 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1.52 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1.02 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.36 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.2 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.4 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.09 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.07 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.79 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.02 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.45 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.86 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.15 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.31 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.91 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.83 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.65 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
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"X"
],
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1
],
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}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.04 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.27 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
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"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.63 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.88 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.81 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.12 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.78 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.93 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.94 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.09 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
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"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.03 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.72 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1.19 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.81 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.76 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.25 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.35 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.21 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.94 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
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"X"
],
"concentration": [
1
],
"mass": null,
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.97 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
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1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
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"species": [
{
"attached": null,
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"X"
],
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1
],
"mass": null,
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}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.08 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
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"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.27 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.73 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.03 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1.63 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.35 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.88 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1.8 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.71 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.97 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.98 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.04 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.12 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.54 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.31 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.07 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.01 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.29 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.11 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.12 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.3 |
1
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.76 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.14 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.89 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.66 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.58 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.5 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.28 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.1 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.81 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.15 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.97 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.15 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -1.81 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -2.11 |
1
|
[
{
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[
0,
0,
0
]
],
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1,
1,
1
],
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"X"
],
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1
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0,
0,
0
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0,
0,
0
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0,
0,
0
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}
],
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}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.3 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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"chemical_formula_descriptive": "X",
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1,
1,
1
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],
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1
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0,
0,
0
],
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0,
0,
0
],
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0,
0,
0
]
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"X"
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1
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"mass": null,
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}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.62 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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1,
1,
1
],
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"X"
],
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1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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"nelements": 1,
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"X"
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1
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"mass": null,
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.18 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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1,
1,
1
],
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"X"
],
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1
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[
0,
0,
0
],
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0,
0,
0
],
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0,
0,
0
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"X"
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1
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"mass": null,
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.1 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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"chemical_formula_descriptive": "X",
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1,
1,
1
],
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"X"
],
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1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
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"X"
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1
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"mass": null,
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -3.58 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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1,
1,
1
],
"elements": [
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],
"elements_ratios": [
1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
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"X"
],
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1
],
"mass": null,
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"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.08 |
111
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
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"species": [
{
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"X"
],
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1
],
"mass": null,
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"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.92 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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"dimension_types": [
1,
1,
1
],
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"X"
],
"elements_ratios": [
1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
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"nelements": 1,
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"X"
],
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1
],
"mass": null,
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"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.91 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
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"X"
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1
],
"mass": null,
"name": "X",
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.99 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
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"X"
],
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1
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"mass": null,
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}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.22 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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1,
1,
1
],
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],
"elements_ratios": [
1
],
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
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1
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}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H(g) + * -> H*
| -2.88 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
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1
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"mass": null,
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| 0.14 |
110
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
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1,
1,
1
],
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1
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[
0,
0,
0
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0,
0,
0
],
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0,
0,
0
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"nelements": 1,
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1
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"mass": null,
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"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> H** + **
| -0.1 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
"chemical_symbols": [
"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.74 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
"chemical_formula_reduced": "X",
"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
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"X"
],
"concentration": [
1
],
"mass": null,
"name": "X",
"nattached": null,
"original_name": null
}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
FerrinHydrogen2012
|
H** -> ** + H*
| -0.62 |
100
|
[
{
"cartesian_site_positions": [
[
0,
0,
0
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "X",
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"dimension_types": [
1,
1,
1
],
"elements": [
"X"
],
"elements_ratios": [
1
],
"lattice_vectors": [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
],
"nelements": 1,
"nperiodic_dimensions": 3,
"nsites": 1,
"species": [
{
"attached": null,
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"X"
],
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1
],
"mass": null,
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}
],
"species_at_sites": [
"X"
]
}
] |
[
null
] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
CO(g) + 0.5H2(g) + * -> CHO*
| -2.483365 |
100
|
[] |
[] |
[
{
"cartesian_site_positions": [
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1.507,
1.08758,
2.15338
],
[
3.01397,
1.95763,
4.61417
],
[
3.01397,
0.21752,
6.99362
],
[
1.50699,
1.08757,
9.37708
],
[
3.01399,
3.69776,
2.15338
],
[
4.52096,
4.56781,
4.61417
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4.52096,
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],
[
3.01397,
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],
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4.52097,
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],
[
6.02794,
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2.7685
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[
3.01397,
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"dimension_types": [
1,
1,
1
],
"elements": [
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"N"
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0.5
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"lattice_vectors": [
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6.02794,
0,
0
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3.01397,
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0
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0,
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],
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
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CO(g) + * -> CO*
| -1.729397 |
100
|
[] |
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[
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[] |
[] |
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
CO(g) + 0.5H2(g) + * -> CHO*
| -2.610425 |
100
|
[] |
[] |
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[
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] |
[] |
[] |
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[] |
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YohannesCombined2023
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CO(g) + 0.5H2(g) + * -> CHO*
| -2.700989 |
100
|
[] |
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
CO(g) + 0.5H2(g) + * -> CHO*
| 3.189732 |
100
|
[] |
[] |
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
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0.5H2(g) + * -> H*
| -0.792513 |
100
|
[] |
[] |
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[
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[] |
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[
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[] |
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
CO(g) + * -> CO*
| -1.949319 |
100
|
[] |
[] |
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
CO(g) + 0.5H2(g) + * -> CHO*
| -2.610425 |
100
|
[] |
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
H2O(g) - 0.5H2(g) + * -> HO*
| -1.586872 |
100
|
[] |
[] |
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[
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[
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[] |
[] |
[] |
[] |
||||
YohannesCombined2023
|
0.5H2(g) + * -> H*
| -0.820042 |
100
|
[] |
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[
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[] |
[] |
[] |
[] |
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