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LeMat-Cat-OC20

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1 value
equation
stringlengths
15
60
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activation_energy
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other_structure
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oc20
H1 N1 + Al60 Rh24 -> Al60 H1 Rh24 N1
null
null
[]
[]
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{ "shift": 0.118, "sites_coords": [ [ 10.07, 0.67, 18.05 ] ], "top": true }
[]
[]
oc20
H1 C2 O2 + Zr32 Se16 N32 -> Zr32 H1 Se16 C2 N32 O2
null
null
[]
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[ -1.8370685100001083 ]
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[ 2, 2, 1 ]
{ "shift": 0.046, "sites_coords": [ [ 10.87, 5.84, 18.02 ] ], "top": true }
[]
[]
oc20
C2 + K32 Se80 -> K32 Se80 C2
null
null
[]
[]
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[ 1, 0, 2 ]
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[]
[]
oc20
N1 O2 + Si32 Ru32 -> Si32 Ru32 N1 O2
null
null
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.108, "sites_coords": [ [ 3.6, 6.34, 18.9 ] ], "top": true }
[]
[]
oc20
H2 N2 + V36 Rh36 -> V36 H2 Rh36 N2
null
null
[]
[]
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oc20
H2 C2 + Y8 In32 Co4 -> Y8 In32 Co4 H2 C2
null
null
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{ "shift": 0.211, "sites_coords": [ [ 2.73, 9.42, 24.99 ], [ 3.92, 9.42, 24.17 ] ], "top": false }
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oc20
H2 C2 O2 + Hf72 P24 -> Hf72 P24 H2 C2 O2
null
null
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[ 2, 1, 1 ]
{ "shift": 0.019, "sites_coords": [ [ 7.77, 5.64, 21.69 ] ], "top": false }
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oc20
H4 C1 N2 O1 + Pd24 S48 -> Pd24 H4 C1 S48 N2 O1
null
null
[]
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[ -0.3104981800000246 ]
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[ 0, 1, 2 ]
{ "shift": 0.006, "sites_coords": [ [ 7.74, 4.74, 21.73 ] ], "top": false }
[]
[]
oc20
H2 C1 O1 + Ru24 Rh72 -> Ru24 H2 Rh72 C1 O1
null
null
[]
[]
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"Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "C", "H", "H", "O" ], "system_name": "H2 C1 O1star" } ]
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[]
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[ 2, 0, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 2.64, 5, 27.8 ] ], "top": true }
[]
[]
oc20
H2 O1 + Y54 -> Y54 H2 O1
null
null
[]
[]
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[ null ]
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[ -0.7575449199999866 ]
[]
[]
[]
[]
[ 2, 1, 2 ]
{ "shift": 0.056, "sites_coords": [ [ 3.71, 11.72, 16.9 ] ], "top": true }
[]
[]
oc20
N2 + Sc12 Ga12 Rh24 -> Sc12 Ga12 Rh24 N2
null
null
[]
[]
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[]
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oc20
N1 O3 + Fe8 Te16 -> Fe8 Te16 N1 O3
null
null
[]
[]
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[ 3.4527264150000008 ]
[]
[]
[]
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[ 2, 1, 1 ]
{ "shift": 0.033, "sites_coords": [ [ 4.74, 3.3, 16.41 ] ], "top": true }
[]
[]
oc20
H2 N2 + K8 As8 Pd4 -> K8 As8 Pd4 H2 N2
null
null
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oc20
H1 N1 O1 + Cu72 -> Cu72 H1 N1 O1
null
null
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[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 4.26, 1.84, 24.08 ] ], "top": true }
[]
[]
oc20
H2 C2 O2 + Ti48 S48 -> Ti48 H2 C2 S48 O2
null
null
[]
[]
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