publication string | equation string | reaction_energy float64 | miller_index list | 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.312292 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.573131 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.203119 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.265513 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | 0.011106 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.296053 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.617522 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -2.172467 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.297599 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.541657 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -1.407646 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.226275 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.732304 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -2.583041 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.306023 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.385324 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -1.940154 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.354855 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.836889 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -2.361447 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.304866 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -1.008613 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -3.221655 | [
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CatalysisHub-WangTheory-aided2020 | CH3CH2CH3(g) + * -> CH3CH2CH3* | -0.289642 | [
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CatalysisHub-WangTheory-aided2020 | CH3CHCH2(g) + * -> CH3CHCH2* | -0.431749 | [
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CatalysisHub-WangTheory-aided2020 | CH3CCH(g) + * -> CH3CCH* | -1.991484 | [
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CatalysisHub-StreibelMicrokinetic2021 | O2(g) + 2.0* -> 2.0O* | -0.474061 | [
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CatalysisHub-StreibelMicrokinetic2021 | C3H6(g) + * -> CH3CHCH2* | -0.586423 | [
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CatalysisHub-StreibelMicrokinetic2021 | O2(g) + 2.0* -> 2.0O* | -2.046763 | [
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CatalysisHub-StreibelMicrokinetic2021 | C3H6(g) + * -> CH3CHCH2* | -0.927669 | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -1.007338 | [
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12.2287... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.607621 | [
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[
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12.2287... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.043727 | [
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1.27633,
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 1.714114 | [
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{
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.771721 | [
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{
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[
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12.781... | [
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[
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12.781... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.846191 | [
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{
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[
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12.781... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.083751 | [
1,
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{
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1.35765,
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1.35765,
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 0.542943 | [
1,
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{
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1.35765,
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1.35765,
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -0.563437 | [
0,
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{
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[
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[
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12.1384
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.3813 | [
0,
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{
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[
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12.1384
... | [
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[
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12.1384
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.518305 | [
0,
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{
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[
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12.572... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.966155 | [
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{
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[
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[
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.624529 | [
1,
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{
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 0.832455 | [
1,
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{
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[
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[
1.37532,
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.043727 | [
1,
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{
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1.27633,
2.21066,
10
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[
3.82898,
2.21066,
10
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[
1.27633,
0.73689,
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{
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7.55
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7.55
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0,
... | [
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[
3.82898,
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10
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[
1.27633,
0.73689,
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 1.714114 | [
1,
1,
1
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{
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0,
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10
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2.55266,
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10
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[
1.27633,
2.21066,
10
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[
3.82898,
2.21066,
10
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[
1.27633,
0.73689,
... | [
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0,
... | [
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10
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1.27633,
2.21066,
10
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[
3.82898,
2.21066,
10
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[
1.27633,
0.73689,
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.771721 | [
0,
0,
0
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{
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7.02,
2.0265,
10
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3.51,
2.0265,
10
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5.06625,
10
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[
5.265,
5.06625,
10
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[
0,
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12.781... | [
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{
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7.55
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0,
... | [
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{
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10
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3.51,
2.0265,
10
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8.775,
5.06625,
10
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[
5.265,
5.06625,
10
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[
0,
0,
12.781... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.846191 | [
0,
0,
0
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{
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7.02,
2.0265,
10
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3.51,
2.0265,
10
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5.06625,
10
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[
5.265,
5.06625,
10
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[
0,
0,
12.781... | [
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{
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7.55
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7.55
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0,
... | [
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{
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2.0265,
10
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3.51,
2.0265,
10
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[
8.775,
5.06625,
10
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[
5.265,
5.06625,
10
],
[
0,
0,
12.781... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.083751 | [
1,
1,
1
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{
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0,
0,
10
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2.71529,
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10
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[
1.35765,
2.35151,
10
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[
4.07294,
2.35151,
10
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[
1.35765,
0.78384,
... | [
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{
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7.67656,
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7.55
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7.55
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],
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"dimension_types": [
0,
... | [
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{
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10
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2.35151,
10
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[
4.07294,
2.35151,
10
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[
1.35765,
0.78384,
... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 0.542943 | [
1,
1,
1
] | {} | [] | [] | [
{
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[
0,
0,
10
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[
2.71529,
0,
10
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[
1.35765,
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10
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[
4.07294,
2.35151,
10
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[
1.35765,
0.78384,
... | [
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{
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],
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"dimension_types": [
0,
... | [
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{
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10
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10
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1.35765,
2.35151,
10
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[
4.07294,
2.35151,
10
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[
1.35765,
0.78384,
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.639425 | [
0,
0,
0
] | {} | [] | [] | [
{
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[
7.3,
2.10733,
10
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3.65,
2.10733,
10
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[
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5.26832,
10
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[
5.475,
5.26832,
10
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[
0,
0,
12.86... | [
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{
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"dimension_types": [
0,
... | [
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{
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10
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3.65,
2.10733,
10
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9.125,
5.26832,
10
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[
5.475,
5.26832,
10
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[
0,
0,
12.86... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.628744 | [
0,
0,
0
] | {} | [] | [] | [
{
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6.4,
1.84752,
10
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3.2,
1.84752,
10
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4.6188,
10
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[
4.8,
4.6188,
10
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[
0,
0,
12.5312
... | [
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{
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7.59641,
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7.55
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7.55
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],
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"dimension_types": [
0,
... | [
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{
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1.84752,
10
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3.2,
1.84752,
10
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4.6188,
10
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[
4.8,
4.6188,
10
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[
0,
0,
12.5312
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.92973 | [
0,
0,
0
] | {} | [] | [] | [
{
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6.4,
1.84752,
10
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3.2,
1.84752,
10
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4.6188,
10
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[
4.8,
4.6188,
10
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[
0,
0,
12.5312
... | [
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{
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7.67656,
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7.55
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7.55
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],
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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6.4,
1.84752,
10
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3.2,
1.84752,
10
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8,
4.6188,
10
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[
4.8,
4.6188,
10
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[
0,
0,
12.5312
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -0.453435 | [
0,
0,
0
] | {} | [] | [] | [
{
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5.48,
1.58194,
10
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2.74,
1.58194,
10
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3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.163... | [
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{
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7.55,
7.55
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7.55
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],
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"chemical_formula_descriptive": "N2",
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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5.48,
1.58194,
10
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2.74,
1.58194,
10
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6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
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[
0,
0,
12.163... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.283573 | [
0,
0,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
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[
2.74,
1.58194,
10
],
[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.163... | [
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] | [] | [] | [
{
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7.67656,
7.55,
7.55
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8.42344,
7.55,
7.55
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],
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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5.48,
1.58194,
10
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2.74,
1.58194,
10
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[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.163... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -0.916979 | [
0,
0,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
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[
2.74,
1.58194,
10
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[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.197... | [
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] | [] | [] | [
{
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7.59641,
7.55,
7.55
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8.71359,
7.55,
7.55
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],
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"chemical_formula_descriptive": "N2",
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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5.48,
1.58194,
10
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2.74,
1.58194,
10
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[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.197... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.476387 | [
0,
0,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
5.48,
1.58194,
10
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[
2.74,
1.58194,
10
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[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.197... | [
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] | [] | [] | [
{
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7.67656,
7.55,
7.55
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8.42344,
7.55,
7.55
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],
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"chemical_formula_descriptive": "H2",
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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5.48,
1.58194,
10
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2.74,
1.58194,
10
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[
6.85,
3.95485,
10
],
[
4.11,
3.95485,
10
],
[
0,
0,
12.197... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.378158 | [
0,
0,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
5.9,
1.70318,
10
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[
2.95,
1.70318,
10
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[
7.375,
4.25796,
10
],
[
4.425,
4.25796,
10
],
[
0,
0,
12.34... | [
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] | [] | [] | [
{
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7.59641,
7.55,
7.55
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8.71359,
7.55,
7.55
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],
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"chemical_formula_descriptive": "N2",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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5.9,
1.70318,
10
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[
2.95,
1.70318,
10
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[
7.375,
4.25796,
10
],
[
4.425,
4.25796,
10
],
[
0,
0,
12.34... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.928691 | [
0,
0,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
5.9,
1.70318,
10
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[
2.95,
1.70318,
10
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[
7.375,
4.25796,
10
],
[
4.425,
4.25796,
10
],
[
0,
0,
12.34... | [
-110.50119054
] | [] | [] | [
{
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[
7.67656,
7.55,
7.55
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8.42344,
7.55,
7.55
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],
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"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
... | [
-6.99139133
] | [] | [] | [] | [] | [
{
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5.9,
1.70318,
10
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[
2.95,
1.70318,
10
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[
7.375,
4.25796,
10
],
[
4.425,
4.25796,
10
],
[
0,
0,
12.34... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.260277 | [
1,
1,
1
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
10
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[
2.68701,
0,
10
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[
1.3435,
2.32702,
10
],
[
4.03051,
2.32702,
10
],
[
1.3435,
0.77567,
12... | [
-100.4790872
] | [] | [] | [
{
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[
7.67656,
7.55,
7.55
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8.42344,
7.55,
7.55
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],
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"chemical_formula_descriptive": "H2",
"chemical_formula_reduced": "H",
"dimension_types": [
0,
... | [
-6.99139133
] | [] | [] | [] | [] | [
{
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0,
0,
10
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2.68701,
0,
10
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[
1.3435,
2.32702,
10
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[
4.03051,
2.32702,
10
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[
1.3435,
0.77567,
12... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 0.246783 | [
1,
1,
1
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
10
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[
2.68701,
0,
10
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[
1.3435,
2.32702,
10
],
[
4.03051,
2.32702,
10
],
[
1.3435,
0.77567,
12... | [
-100.4790872
] | [] | [] | [
{
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7.59641,
7.55,
7.55
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8.71359,
7.55,
7.55
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],
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"chemical_formula_descriptive": "N2",
"chemical_formula_reduced": "N",
"dimension_types": [
0,
... | [
-16.27832344
] | [] | [] | [] | [] | [
{
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[
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0,
10
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[
2.68701,
0,
10
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[
1.3435,
2.32702,
10
],
[
4.03051,
2.32702,
10
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[
1.3435,
0.77567,
12... | [
-108.37146633
] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.3542 | [
1,
1,
1
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
10
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[
2.75065,
0,
10
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[
1.37532,
2.38213,
10
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[
4.12597,
2.38213,
10
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[
1.37532,
0.79404,
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{
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7.55
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7.55
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0,
... | [
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[
4.12597,
2.38213,
10
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[
1.37532,
0.79404,
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 0.832455 | [
1,
1,
1
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{
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0,
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10
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[
1.37532,
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10
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[
4.12597,
2.38213,
10
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[
1.37532,
0.79404,
... | [
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{
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"dimension_types": [
0,
... | [
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{
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10
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[
4.12597,
2.38213,
10
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[
1.37532,
0.79404,
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | 0.335308 | [
1,
1,
1
] | {} | [] | [] | [
{
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0,
0,
10
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2.885,
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10
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1.4425,
2.49848,
10
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[
4.32749,
2.49848,
10
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[
1.4425,
0.83283,
12.3... | [
-40.26915402
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{
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7.55
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"dimension_types": [
0,
... | [
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{
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1.4425,
2.49848,
10
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[
4.32749,
2.49848,
10
],
[
1.4425,
0.83283,
12.3... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.624529 | [
1,
1,
0
] | {} | [] | [] | [
{
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5.74,
2.0294,
10
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2.87,
2.0294,
10
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[
4.305,
0,
10
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[
1.435,
0,
10
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[
0,
0,
12.0294
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... | [
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{
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7.55
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"dimension_types": [
0,
... | [
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{
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2.0294,
10
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2.87,
2.0294,
10
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[
4.305,
0,
10
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[
1.435,
0,
10
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[
0,
0,
12.0294
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... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -1.02037 | [
1,
1,
0
] | {} | [] | [] | [
{
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[
5.74,
2.0294,
10
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2.87,
2.0294,
10
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[
4.305,
0,
10
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[
1.435,
0,
10
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[
0,
0,
12.0294
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... | [
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{
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"dimension_types": [
0,
... | [
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{
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5.74,
2.0294,
10
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2.87,
2.0294,
10
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[
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0,
10
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[
1.435,
0,
10
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[
0,
0,
12.0294
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... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | 0.355377 | [
1,
1,
1
] | {} | [] | [] | [
{
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[
0,
0,
10
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2.89207,
0,
10
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[
1.44603,
2.5046,
10
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[
4.3381,
2.5046,
10
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[
1.44603,
0.83487,
12.... | [
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{
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"dimension_types": [
0,
... | [
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{
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1.44603,
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10
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[
4.3381,
2.5046,
10
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[
1.44603,
0.83487,
12.... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | 3.23205 | [
1,
1,
1
] | {} | [] | [] | [
{
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[
0,
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10
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[
1.44603,
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[
4.3381,
2.5046,
10
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[
1.44603,
0.83487,
12.... | [
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{
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"dimension_types": [
0,
... | [
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{
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1.44603,
2.5046,
10
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[
4.3381,
2.5046,
10
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[
1.44603,
0.83487,
12.... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.773031 | [
1,
1,
0
] | {} | [] | [] | [
{
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6.04,
2.13546,
10
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3.02,
2.13546,
10
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[
1.51,
0,
10
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[
0,
0,
12.13546
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... | [
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{
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7.67656,
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"dimension_types": [
0,
... | [
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{
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10
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3.02,
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10
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4.53,
0,
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[
1.51,
0,
10
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[
0,
0,
12.13546
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... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -1.903918 | [
1,
1,
0
] | {} | [] | [] | [
{
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[
6.04,
2.13546,
10
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3.02,
2.13546,
10
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[
1.51,
0,
10
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[
0,
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12.13546
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... | [
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{
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"dimension_types": [
0,
... | [
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{
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6.04,
2.13546,
10
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3.02,
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10
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4.53,
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[
1.51,
0,
10
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[
0,
0,
12.13546
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... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.364441 | [
1,
1,
1
] | {} | [] | [] | [
{
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[
0,
0,
10
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2.48902,
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10
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1.24451,
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[
3.73352,
2.15555,
10
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[
1.24451,
0.71852,
... | [
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{
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7.67656,
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0,
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{
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1.24451,
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10
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[
3.73352,
2.15555,
10
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[
1.24451,
0.71852,
... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.531364 | [
1,
1,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
6.32,
2.23446,
10
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3.16,
2.23446,
10
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1.58,
0,
10
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[
0,
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12.23446
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... | [
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{
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7.67656,
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"dimension_types": [
0,
... | [
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{
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10
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3.16,
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10
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4.74,
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10
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[
1.58,
0,
10
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[
0,
0,
12.23446
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... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -1.552682 | [
1,
1,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
6.32,
2.23446,
10
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3.16,
2.23446,
10
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10
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[
1.58,
0,
10
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[
0,
0,
12.23446
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... | [
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{
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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10
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3.16,
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10
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4.74,
0,
10
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1.58,
0,
10
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[
0,
0,
12.23446
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... | [
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] | [] | [] | [] | [] |
CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.555055 | [
1,
1,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
6.3,
2.22739,
10
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[
3.15,
2.22739,
10
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[
4.725,
0,
10
],
[
1.575,
0,
10
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[
0,
0,
12.22739
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-156.59954953
] | [] | [] | [
{
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7.67656,
7.55,
7.55
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8.42344,
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7.55
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],
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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6.3,
2.22739,
10
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3.15,
2.22739,
10
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[
4.725,
0,
10
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[
1.575,
0,
10
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[
0,
0,
12.22739
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -1.444111 | [
1,
1,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
6.3,
2.22739,
10
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[
3.15,
2.22739,
10
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0,
10
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[
1.575,
0,
10
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[
0,
0,
12.22739
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] | [] | [] | [
{
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"dimension_types": [
0,
... | [
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] | [] | [] | [] | [] | [
{
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6.3,
2.22739,
10
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3.15,
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10
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[
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0,
10
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[
1.575,
0,
10
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[
0,
0,
12.22739
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CatalysisHub-BalzarettiDensity2024 | 0.5N2(g) + * -> N* | -2.809049 | [
0,
0,
0
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
6.62,
1.91103,
10
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[
3.31,
1.91103,
10
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[
4.965,
4.77757,
10
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[
0,
0,
12.6... | [
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] | [] | [] | [
{
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"dimension_types": [
0,
... | [
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{
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6.62,
1.91103,
10
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3.31,
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10
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10
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[
4.965,
4.77757,
10
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[
0,
0,
12.6... | [
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CatalysisHub-BalzarettiDensity2024 | 0.5H2(g) + * -> H* | -0.918779 | [
0,
0,
0
] | {} | [] | [] | [
{
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[
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10
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3.31,
1.91103,
10
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10
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[
4.965,
4.77757,
10
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[
0,
0,
12.6... | [
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] | [] | [] | [
{
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"dimension_types": [
0,
... | [
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{
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10
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10
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10
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[
4.965,
4.77757,
10
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[
0,
0,
12.6... | [
-93.83237325
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 1.837903 | [
0,
0,
1
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{
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[
0,
0,
10
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[
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0,
10
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[
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0,
10
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[
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10
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[
... | [
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{
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8,
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"dimension_types": [
... | [
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{
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10
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0,
10
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[
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2.6817456815390117,
10
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[
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-47400.16401087129
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -1.633364 | [
1,
1,
1
] | {} | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
10
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[
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[
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.798971 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.174628 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 2.125755 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 0.685707 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.211165 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.551312 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | 0.71847 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.1649 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.580341 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.97223 | [
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CatalysisHub-HansenFirst2018 | C2H4(g) + * -> CH2CH2* | -0.474011 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 0.527448 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.674388 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | -4.132923 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -8.744218 | [
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CatalysisHub-HansenFirst2018 | C2H6(g) + 2.0* -> 2.0CH3* | 1.246904 | [
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CatalysisHub-HansenFirst2018 | H2(g) + 2.0* -> 2.0H* | -0.273124 | [
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"dimension_types": [
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5.96172... | [
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Subsets and Splits
Select Equations Starting with N
Retrieves all rows from the train dataset where the equation starts with the letter 'N', providing basic filtering with limited analytical value.
Train Data with Nitrogen Molecules
The query retrieves records where the reactant molecule contains nitrogen, providing a basic filter on chemical formulas.
Select Equations Starting with N
Retrieves the first 100 equations starting with 'N', providing a basic sample of a specific subset of the data.