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 | __index_level_0__ int64 | processed_reaction_energy float64 | processed_reactant_slab_energy float64 | processed_reactant_molecule_energy float64 | processed_product_adslab_energy float64 | adslab_tags list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.041878 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9264446636714816,
1.9264446636714816
],
[
1.9264446636714816,
0,
1.9264446636714816
],
[
1.9264446636714816,
1.9264446636714816,
... | [
-10683.157581092762
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3622021036011789,
2.359403233032346,
9.999999292331042
],
[
1.3622021036011789,
2.359403233032346,
9.999999292331042
],
[
2.... | [
-32043.121742204923
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999444794629
],
[
4.086606710803508,
2.3594033330323385,
9.999999444794629
],
[
1.3622024036011575,
2.3594033330323385,
9.999999444794629
],
[
2.... | [
-32059.622488097735
] | [] | [] | [] | [] | 812 | -0.041878 | -32,043.121742 | -16.458868 | -32,059.622488 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.53319 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9949940588204533,
1.9949940588204533
],
[
1.9949940588204533,
0,
1.9949940588204533
],
[
1.9949940588204533,
1.9949940588204533,
... | [
-9268.901370460111
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.410673800170987,
2.4433587270910753,
9.999999292331042
],
[
1.410673800170987,
2.4433587270910753,
9.999999292331042
],
[
2.... | [
-27796.023632464603
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999429409302
],
[
-1.41067390017098,
2.4433588270910684,
9.999999429409302
],
[
1.41067390017098,
2.4433588270910684,
9.999999429409302
],
[
2.82... | [
-27813.015689961318
] | [] | [] | [] | [] | 813 | -0.53319 | -27,796.023632 | -16.458868 | -27,813.01569 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.509728 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9802606598630903,
1.9802606598630903,
0
],
[
1.9802606598630903,
0,
1.9479223621515716
],
[
0,
1.9802606598630903,
1.94792236... | [
-9804.838467012085
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143805806755705,
2.4186721288380695,
9.999999292331042
],
[
2.7777727034256348,
0,
9.999999292331042
],
[
1.3660331033300708,... | [
-29404.44313859151
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999466181709
],
[
1.366032903330085,
2.4186723288380554,
9.999999466181709
],
[
2.7777728034256275,
0,
9.999999466181709
],
[
4.143805706755712,
... | [
-29421.411734160945
] | [] | [] | [] | [] | 816 | -0.509728 | -29,404.443139 | -16.458868 | -29,421.411734 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.626118 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9802606598630903,
1.9802606598630903,
0
],
[
1.9802606598630903,
0,
1.9479223621515716
],
[
0,
1.9802606598630903,
1.94792236... | [
-9804.838467012085
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143805806755705,
2.4186721288380695,
9.999999292331042
],
[
2.7777727034256348,
0,
9.999999292331042
],
[
1.3660331033300708,... | [
-29404.44313859151
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.098099278201454,
0.7706531955314119,
9.999999466181709
],
[
1.3203264747758272,
0.7706531955314119,
9.999999466181709
],
[
2.6863593781059123,
3.189325524369467,
9.9999994661... | [
-29421.528123916523
] | [] | [] | [] | [] | 817 | -0.626118 | -29,404.443139 | -16.458868 | -29,421.528124 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.861731 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9949940588204533,
1.9949940588204533
],
[
1.9949940588204533,
0,
1.9949940588204533
],
[
1.9949940588204533,
1.9949940588204533,
... | [
-9268.901370460111
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.410673800170987,
2.4433587270910753,
9.999999292331042
],
[
1.410673800170987,
2.4433587270910753,
9.999999292331042
],
[
2.... | [
-27796.023632464603
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999429409302
],
[
-1.41067390017098,
2.4433588270910684,
9.999999429409302
],
[
1.41067390017098,
2.4433588270910684,
9.999999429409302
],
[
2.82... | [
-27813.344231094296
] | [] | [] | [] | [] | 820 | -0.861731 | -27,796.023632 | -16.458868 | -27,813.344231 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.214189 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9802606598630903,
1.9802606598630903,
0
],
[
1.9802606598630903,
0,
1.9479223621515716
],
[
0,
1.9802606598630903,
1.94792236... | [
-9804.838467012085
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143805806755705,
2.4186721288380695,
9.999999292331042
],
[
2.7777727034256348,
0,
9.999999292331042
],
[
1.3660331033300708,... | [
-29404.44313859151
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143805806755705,
2.4186721288380695,
9.999999292331042
],
[
2.7777727034256348,
0,
9.999999292331042
],
[
1.3660331033300708,... | [
-29420.6878176069
] | [] | [] | [] | [] | 822 | 0.214189 | -29,404.443139 | -16.458868 | -29,420.687818 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.829238 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9949940588204533,
1.9949940588204533
],
[
1.9949940588204533,
0,
1.9949940588204533
],
[
1.9949940588204533,
1.9949940588204533,
... | [
-9268.901370460111
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.410673800170987,
2.4433587270910753,
9.999999292331042
],
[
1.410673800170987,
2.4433587270910753,
9.999999292331042
],
[
2.... | [
-27796.023632464603
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999429409302
],
[
-1.41067390017098,
2.4433588270910684,
9.999999429409302
],
[
1.41067390017098,
2.4433588270910684,
9.999999429409302
],
[
2.82... | [
-27813.31173770871
] | [] | [] | [] | [] | 824 | -0.829238 | -27,796.023632 | -16.458868 | -27,813.311738 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.074055 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9028890653384383,
1.9028890653384383
],
[
1.9028890653384383,
0,
1.9028890653384383
],
[
1.9028890653384383,
1.9028890653384383,
... | [
-8808.023704542393
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3455458047798936,
2.3305536350739424,
9.999999292331042
],
[
1.3455458047798936,
2.3305536350739424,
9.999999292331042
],
[
... | [
-26416.701022690206
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3455458047798936,
2.3305536350739424,
9.999999292331042
],
[
1.3455458047798936,
2.3305536350739424,
9.999999292331042
],
[
... | [
-26433.0858352984
] | [] | [] | [] | [] | 828 | 0.074055 | -26,416.701023 | -16.458868 | -26,433.085835 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.393893 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9797669598980279,
1.9797669598980279,
0
],
[
1.9797669598980279,
0,
1.9206121640842295
],
[
0,
1.9797669598980279,
1.92061216... | [
-9677.49493117084
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.095637810164406,
2.4124051292815656,
9.999999292331042
],
[
2.7582942048040677,
0,
9.999999292331042
],
[
1.3373436053603376,... | [
-29022.968900056396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.012030966692667,
0.7384737661609043,
9.999999116926928
],
[
1.253736661888606,
0.7384737661609043,
9.999999116926928
],
[
2.591080067248958,
3.150879095442456,
9.999999116926... | [
-29039.821660982474
] | [] | [] | [] | [] | 829 | -0.393893 | -29,022.9689 | -16.458868 | -29,039.821661 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.486278 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9797669598980279,
1.9797669598980279,
0
],
[
1.9797669598980279,
0,
1.9206121640842295
],
[
0,
1.9797669598980279,
1.92061216... | [
-9677.49493117084
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.095637810164406,
2.4124051292815656,
9.999999292331042
],
[
2.7582942048040677,
0,
9.999999292331042
],
[
1.3373436053603376,... | [
-29022.968900056396
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.012030966692667,
0.7384737661609043,
9.999999116926928
],
[
1.253736661888606,
0.7384737661609043,
9.999999116926928
],
[
2.591080067248958,
3.150879095442456,
9.999999116926... | [
-29039.914045399444
] | [] | [] | [] | [] | 830 | -0.486278 | -29,022.9689 | -16.458868 | -29,039.914045 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.856664 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9926427589868476,
1.9926427589868476
],
[
1.9926427589868476,
0,
1.9926427589868476
],
[
1.9926427589868476,
1.9926427589868476,
... | [
-9045.465625646835
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4090112002886441,
2.4404790272948627,
9.999999292331042
],
[
1.4090112002886441,
2.4404790272948627,
9.999999292331042
],
[
... | [
-27125.736269954185
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999421454593
],
[
-1.40901140028863,
2.4404788272948768,
9.999999421454593
],
[
1.4090109002886655,
2.4404788272948768,
9.999999421454593
],
[
-4... | [
-27143.051801143916
] | [] | [] | [] | [] | 832 | -0.856664 | -27,125.73627 | -16.458868 | -27,143.051801 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.40012 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9926427589868476,
1.9926427589868476
],
[
1.9926427589868476,
0,
1.9926427589868476
],
[
1.9926427589868476,
1.9926427589868476,
... | [
-9045.465625646835
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4090112002886441,
2.4404790272948627,
9.999999292331042
],
[
1.4090112002886441,
2.4404790272948627,
9.999999292331042
],
[
... | [
-27125.736269954185
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999421454593
],
[
-1.40901140028863,
2.4404788272948768,
9.999999421454593
],
[
1.4090109002886655,
2.4404788272948768,
9.999999421454593
],
[
-4... | [
-27142.595257389123
] | [] | [] | [] | [] | 835 | -0.40012 | -27,125.73627 | -16.458868 | -27,142.595257 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.412194 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9802606598630903,
1.9802606598630903,
0
],
[
1.9802606598630903,
0,
1.9479223621515716
],
[
0,
1.9802606598630903,
1.94792236... | [
-9804.838467012085
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143805806755705,
2.4186721288380695,
9.999999292331042
],
[
2.7777727034256348,
0,
9.999999292331042
],
[
1.3660331033300708,... | [
-29404.44313859151
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.098099278201454,
0.7706531955314119,
9.999999466181709
],
[
1.3203264747758272,
0.7706531955314119,
9.999999466181709
],
[
2.6863593781059123,
3.189325524369467,
9.9999994661... | [
-29421.31420053381
] | [] | [] | [] | [] | 838 | -0.412194 | -29,404.443139 | -16.458868 | -29,421.314201 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.2152 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9661905608587877,
1.9661905608587877,
0
],
[
1.9661905608587877,
0,
1.967737960749283
],
[
0,
1.9661905608587877,
1.967737960... | [
-9357.821157021675
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7806196032241686,
0,
9.999999292331042
],
[
1.3903098016120843,
2.4093379294986215,
9.999999292331042
],
[
-1.390309801612084... | [
-28063.2190341672
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.169305070060601,
0.804466543025596,
9.999999195412757
],
[
1.3876022669130879,
0.804466543025596,
9.999999195412757
],
[
2.777370668563485,
3.212866372590604,
9.9999991954127... | [
-28079.893101881084
] | [] | [] | [] | [] | 839 | -0.2152 | -28,063.219034 | -16.458868 | -28,079.893102 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.872013 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9891478592341707,
1.9891478592341707
],
[
1.9891478592341707,
0,
1.9891478592341707
],
[
1.9891478592341707,
1.9891478592341707,
... | [
-8893.816097096613
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4065400004635233,
2.436198727597766,
9.999999292331042
],
[
1.4065400004635233,
2.436198727597766,
9.999999292331042
],
[
2.... | [
-26670.960703125835
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999450832057
],
[
-1.4065399004635304,
2.436198827597759,
9.999999450832057
],
[
1.4065399004635304,
2.436198827597759,
9.999999450832057
],
[
0,... | [
-26688.29158371298
] | [] | [] | [] | [] | 841 | -0.872013 | -26,670.960703 | -16.458868 | -26,688.291584 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.160514 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9891478592341707,
1.9891478592341707
],
[
1.9891478592341707,
0,
1.9891478592341707
],
[
1.9891478592341707,
1.9891478592341707,
... | [
-8893.816097096613
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4065400004635233,
2.436198727597766,
9.999999292331042
],
[
1.4065400004635233,
2.436198727597766,
9.999999292331042
],
[
2.... | [
-26670.960703125835
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4065400004635233,
2.436198727597766,
9.999999292331042
],
[
1.4065400004635233,
2.436198727597766,
9.999999292331042
],
[
0,... | [
-26687.259057140127
] | [] | [] | [] | [] | 842 | 0.160514 | -26,670.960703 | -16.458868 | -26,687.259057 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.229403 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9517697618793028,
1.9517697618793028,
0
],
[
1.9517697618793028,
0,
1.971888660455551
],
[
0,
1.9517697618793028,
1.971888660... | [
-9054.704196189092
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7602192046678415,
0,
9.999999292331042
],
[
1.3801096023339208,
2.4068750296729133,
9.999999292331042
],
[
-1.380109602333920... | [
-27154.285993217207
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3445627828884887,
0.819920138708208,
9.999999444401652
],
[
2.7175776857244793,
3.2144224692566996,
9.999999444401652
],
[
5.492059489383001,
3.2144224692566996,
9.9999994444... | [
-27170.974263640786
] | [] | [] | [] | [] | 844 | -0.229403 | -27,154.285993 | -16.458868 | -27,170.974264 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.577621 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9517697618793028,
1.9517697618793028,
0
],
[
1.9517697618793028,
0,
1.971888660455551
],
[
0,
1.9517697618793028,
1.971888660... | [
-9054.704196189092
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7602192046678415,
0,
9.999999292331042
],
[
1.3801096023339208,
2.4068750296729133,
9.999999292331042
],
[
-1.380109602333920... | [
-27154.285993217207
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3445627828884887,
0.819920138708208,
9.999999444401652
],
[
2.7175776857244793,
3.2144224692566996,
9.999999444401652
],
[
5.492059489383001,
3.2144224692566996,
9.9999994444... | [
-27171.322481733612
] | [] | [] | [] | [] | 845 | -0.577621 | -27,154.285993 | -16.458868 | -27,171.322482 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.842971 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9541122617135316,
1.9541122617135316
],
[
1.9541122617135316,
0,
1.9541122617135316
],
[
1.9541122617135316,
1.9541122617135316,
... | [
-11236.765744068416
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3817661022166952,
2.3932890306343526,
9.999999292331042
],
[
1.3817661022166952,
2.3932890306343526,
9.999999292331042
],
[
... | [
-33699.318166992125
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999131801099
],
[
-1.3817659022167095,
2.393288830634367,
9.999999131801099
],
[
1.3817664022166745,
2.393288830634367,
9.999999131801099
],
[
4.... | [
-33716.62000568561
] | [] | [] | [] | [] | 846 | -0.842971 | -33,699.318167 | -16.458868 | -33,716.620006 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.392056 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9802606598630903,
1.9802606598630903,
0
],
[
1.9802606598630903,
0,
1.9479223621515716
],
[
0,
1.9802606598630903,
1.94792236... | [
-9804.838467012085
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.143805806755705,
2.4186721288380695,
9.999999292331042
],
[
2.7777727034256348,
0,
9.999999292331042
],
[
1.3660331033300708,... | [
-29404.44313859151
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
4.098099278201454,
0.7706531955314119,
9.999999466181709
],
[
1.3203264747758272,
0.7706531955314119,
9.999999466181709
],
[
2.6863593781059123,
3.189325524369467,
9.9999994661... | [
-29421.2940620689
] | [] | [] | [] | [] | 850 | -0.392056 | -29,404.443139 | -16.458868 | -29,421.294062 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.70067 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9541122617135316,
1.9541122617135316
],
[
1.9541122617135316,
0,
1.9541122617135316
],
[
1.9541122617135316,
1.9541122617135316,
... | [
-11236.765744068416
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3817661022166952,
2.3932890306343526,
9.999999292331042
],
[
1.3817661022166952,
2.3932890306343526,
9.999999292331042
],
[
... | [
-33699.318166992125
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999131801099
],
[
-1.3817659022167095,
2.393288830634367,
9.999999131801099
],
[
1.3817664022166745,
2.393288830634367,
9.999999131801099
],
[
4.... | [
-33716.47770457003
] | [] | [] | [] | [] | 851 | -0.70067 | -33,699.318167 | -16.458868 | -33,716.477705 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.618918 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9911661590913419,
1.9911661590913419
],
[
1.9911661590913419,
0,
1.9911661590913419
],
[
1.9911661590913419,
1.9911661590913419,
... | [
-9205.156973247069
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.407967100362532,
2.4386705274228446,
9.999999292331042
],
[
1.407967100362532,
2.4386705274228446,
9.999999292331042
],
[
2.... | [
-27605.170416916237
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999948922239
],
[
-1.407966900362546,
2.438670327422859,
9.99999948922239
],
[
1.407967400362511,
2.438670327422859,
9.99999948922239
],
[
2.81593... | [
-27622.24820210908
] | [] | [] | [] | [] | 853 | -0.618918 | -27,605.170417 | -16.458868 | -27,622.248202 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.490351 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9911661590913419,
1.9911661590913419
],
[
1.9911661590913419,
0,
1.9911661590913419
],
[
1.9911661590913419,
1.9911661590913419,
... | [
-9205.156973247069
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.407967100362532,
2.4386705274228446,
9.999999292331042
],
[
1.407967100362532,
2.4386705274228446,
9.999999292331042
],
[
2.... | [
-27605.170416916237
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999948922239
],
[
-1.407966900362546,
2.438670327422859,
9.99999948922239
],
[
1.407967400362511,
2.438670327422859,
9.99999948922239
],
[
2.81593... | [
-27622.119635939507
] | [] | [] | [] | [] | 855 | -0.490351 | -27,605.170417 | -16.458868 | -27,622.119636 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.548284 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8876152664193178,
1.8876152664193178,
0
],
[
1.8876152664193178,
0,
1.853804568811996
],
[
0,
1.8876152664193178,
1.853804568... | [
-12518.374277003364
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.9446302208507444,
2.304873236891264,
9.999999292331042
],
[
2.6456914127726185,
0,
9.999999292331042
],
[
1.2989389080781193,... | [
-37545.78270894382
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2511252544715963,
0.7310407005706461,
9.99999938198385
],
[
3.8968165672442217,
0.7310407005706461,
9.99999938198385
],
[
2.550064162549716,
3.0359140374619034,
9.99999938198... | [
-37562.789860050936
] | [] | [] | [] | [] | 857 | -0.548284 | -37,545.782709 | -16.458868 | -37,562.78986 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.856706 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.977033660091455,
1.977033660091455
],
[
1.977033660091455,
0,
1.977033660091455
],
[
1.977033660091455,
1.977033660091455,
... | [
-9435.969674021297
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3979739010697196,
2.4213618286477274,
9.999999292331042
],
[
1.3979739010697196,
2.4213618286477274,
9.999999292331042
],
[
... | [
-28297.81633312173
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999288480275
],
[
-1.3979739010697196,
2.4213618286477274,
9.999999288480275
],
[
1.3979739010697196,
2.4213618286477274,
9.999999288480275
],
[
... | [
-28315.131906625164
] | [] | [] | [] | [] | 859 | -0.856706 | -28,297.816333 | -16.458868 | -28,315.131907 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.839093 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.977033660091455,
1.977033660091455
],
[
1.977033660091455,
0,
1.977033660091455
],
[
1.977033660091455,
1.977033660091455,
... | [
-9435.969674021297
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3979739010697196,
2.4213618286477274,
9.999999292331042
],
[
1.3979739010697196,
2.4213618286477274,
9.999999292331042
],
[
... | [
-28297.81633312173
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999288480275
],
[
-1.3979739010697196,
2.4213618286477274,
9.999999288480275
],
[
1.3979739010697196,
2.4213618286477274,
9.999999288480275
],
[
... | [
-28315.114293376675
] | [] | [] | [] | [] | 860 | -0.839093 | -28,297.816333 | -16.458868 | -28,315.114293 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.926552 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9969706586805755,
1.9969706586805755
],
[
1.9969706586805755,
0,
1.9969706586805755
],
[
1.9969706586805755,
1.9969706586805755,
... | [
-9440.351733100995
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4120715000720763,
2.4457796269197556,
9.999999292331042
],
[
1.4120715000720763,
2.4457796269197556,
9.999999292331042
],
[
... | [
-28310.421449272253
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999434790645
],
[
-1.4120714000720833,
2.4457798269197415,
9.999999434790645
],
[
1.4120719000720479,
2.4457798269197415,
9.999999434790645
],
[
... | [
-28327.80686909185
] | [] | [] | [] | [] | 862 | -0.926552 | -28,310.421449 | -16.458868 | -28,327.806869 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.045373 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9969706586805755,
1.9969706586805755
],
[
1.9969706586805755,
0,
1.9969706586805755
],
[
1.9969706586805755,
1.9969706586805755,
... | [
-9440.351733100995
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4120715000720763,
2.4457796269197556,
9.999999292331042
],
[
1.4120715000720763,
2.4457796269197556,
9.999999292331042
],
[
... | [
-28310.421449272253
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4120715000720763,
2.4457796269197556,
9.999999292331042
],
[
1.4120715000720763,
2.4457796269197556,
9.999999292331042
],
[
... | [
-28326.834943903556
] | [] | [] | [] | [] | 866 | 0.045373 | -28,310.421449 | -16.458868 | -28,326.834944 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.814311 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9615120611898706,
1.9615120611898706
],
[
1.9615120611898706,
0,
1.9615120611898706
],
[
1.9615120611898706,
1.9615120611898706,
... | [
-9969.668224446887
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3869985018464146,
2.402351929992999,
9.999999292331042
],
[
1.3869985018464146,
2.402351929992999,
9.999999292331042
],
[
2.... | [
-29898.690420467366
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999106964975
],
[
-1.3869984018464216,
2.4023518299930062,
9.999999106964975
],
[
1.3869984018464216,
2.4023518299930062,
9.999999106964975
],
[
... | [
-29915.963599451086
] | [] | [] | [] | [] | 867 | -0.814311 | -29,898.69042 | -16.458868 | -29,915.963599 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.838408 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9615120611898706,
1.9615120611898706
],
[
1.9615120611898706,
0,
1.9615120611898706
],
[
1.9615120611898706,
1.9615120611898706,
... | [
-9969.668224446887
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3869985018464146,
2.402351929992999,
9.999999292331042
],
[
1.3869985018464146,
2.402351929992999,
9.999999292331042
],
[
2.... | [
-29898.690420467366
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999106964975
],
[
-1.3869984018464216,
2.4023518299930062,
9.999999106964975
],
[
1.3869984018464216,
2.4023518299930062,
9.999999106964975
],
[
... | [
-29915.987696356013
] | [] | [] | [] | [] | 869 | -0.838408 | -29,898.69042 | -16.458868 | -29,915.987696 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.596738 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.940645662666521,
1.940645662666521,
0
],
[
1.940645662666521,
0,
2.078460152913817
],
[
0,
1.940645662666521,
2.0784601529138... | [
-10146.826564792706
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.744487305781139,
0,
9.999999292331042
],
[
1.3722437028905659,
2.490592123748514,
9.999999292331042
],
[
-1.3722437028905659,... | [
-30431.819355402673
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238766415
],
[
-1.372243902890552,
2.4905923237485,
9.999999238766415
],
[
1.372243402890587,
2.4905923237485,
9.999999238766415
],
[
2.744487... | [
-30448.874961412872
] | [] | [] | [] | [] | 872 | -0.596738 | -30,431.819355 | -16.458868 | -30,448.874961 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.097979 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.940645662666521,
1.940645662666521,
0
],
[
1.940645662666521,
0,
2.078460152913817
],
[
0,
1.940645662666521,
2.0784601529138... | [
-10146.826564792706
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.744487305781139,
0,
9.999999292331042
],
[
1.3722437028905659,
2.490592123748514,
9.999999292331042
],
[
-1.3722437028905659,... | [
-30431.819355402673
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.744487305781139,
0,
9.999999292331042
],
[
1.3722437028905659,
2.490592123748514,
9.999999292331042
],
[
-1.3722437028905659,... | [
-30448.37620150897
] | [] | [] | [] | [] | 873 | -0.097979 | -30,431.819355 | -16.458868 | -30,448.376202 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.13323 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.940645662666521,
1.940645662666521,
0
],
[
1.940645662666521,
0,
2.078460152913817
],
[
0,
1.940645662666521,
2.0784601529138... | [
-10146.826564792706
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.744487305781139,
0,
9.999999292331042
],
[
1.3722437028905659,
2.490592123748514,
9.999999292331042
],
[
-1.3722437028905659,... | [
-30431.819355402673
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.1296266120163436,
0.9443533751279685,
9.999999238766415
],
[
2.454038018291853,
3.3481307050200964,
9.999999238766415
],
[
5.297645317058577,
3.3481307050200964,
9.9999992387... | [
-30448.411453176486
] | [] | [] | [] | [] | 878 | -0.13323 | -30,431.819355 | -16.458868 | -30,448.411453 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.952209 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9952073588053587,
1.9952073588053587
],
[
1.9952073588053587,
0,
1.9952073588053587
],
[
1.9952073588053587,
1.9952073588053587,
... | [
-9268.532079735565
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4108246001603155,
2.443619927072591,
9.999999292331042
],
[
1.4108246001603155,
2.443619927072591,
9.999999292331042
],
[
2.... | [
-27795.198007376857
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999162027517
],
[
-1.4108244001603296,
2.4436198270725984,
9.999999162027517
],
[
1.4108249001602942,
2.4436198270725984,
9.999999162027517
],
[
... | [
-27812.609083585794
] | [] | [] | [] | [] | 881 | -0.952209 | -27,795.198007 | -16.458868 | -27,812.609084 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.003141 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.940645662666521,
1.940645662666521,
0
],
[
1.940645662666521,
0,
2.078460152913817
],
[
0,
1.940645662666521,
2.0784601529138... | [
-10146.826564792706
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.744487305781139,
0,
9.999999292331042
],
[
1.3722437028905659,
2.490592123748514,
9.999999292331042
],
[
-1.3722437028905659,... | [
-30431.819355402673
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238766415
],
[
-1.372243902890552,
2.4905923237485,
9.999999238766415
],
[
1.372243402890587,
2.4905923237485,
9.999999238766415
],
[
2.744487... | [
-30448.275081693562
] | [] | [] | [] | [] | 884 | 0.003141 | -30,431.819355 | -16.458868 | -30,448.275082 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.656967 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9566524615337693,
1.9566524615337693,
0
],
[
1.9566524615337693,
0,
2.193896744744727
],
[
0,
1.9566524615337693,
2.193896744... | [
-7541.296033750895
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7671062041804695,
0,
9.999999292331042
],
[
1.3835531020902347,
2.5937247164501405,
9.999999292331042
],
[
-1.383553102090234... | [
-22616.76915451773
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.9673510997184737,
1.052077864828479,
9.999999141755147
],
[
5.20935379952509,
3.4935511920529785,
9.999999141755147
],
[
3.907015391687543,
1.052077864828479,
9.9999991417551... | [
-22633.884989252576
] | [] | [] | [] | [] | 886 | -0.656967 | -22,616.769155 | -16.458868 | -22,633.884989 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.753349 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9652571609248415,
1.9652571609248415
],
[
1.9652571609248415,
0,
1.9652571609248415
],
[
1.9652571609248415,
1.9652571609248415,
... | [
-12059.457957701787
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3896467016590097,
2.4069386296684128,
9.999999292331042
],
[
1.3896467016590097,
2.4069386296684128,
9.999999292331042
],
[
... | [
-36167.86053875445
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999915681757
],
[
-1.3896469016589956,
2.4069388296683987,
9.99999915681757
],
[
1.389646401659031,
2.4069388296683987,
9.99999915681757
],
[
2.77... | [
-36185.07275498644
] | [] | [] | [] | [] | 888 | -0.753349 | -36,167.860539 | -16.458868 | -36,185.072755 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.938827 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9652571609248415,
1.9652571609248415
],
[
1.9652571609248415,
0,
1.9652571609248415
],
[
1.9652571609248415,
1.9652571609248415,
... | [
-12059.457957701787
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3896467016590097,
2.4069386296684128,
9.999999292331042
],
[
1.3896467016590097,
2.4069386296684128,
9.999999292331042
],
[
... | [
-36167.86053875445
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999915681757
],
[
-1.3896469016589956,
2.4069388296683987,
9.99999915681757
],
[
1.389646401659031,
2.4069388296683987,
9.99999915681757
],
[
2.77... | [
-36185.25823349326
] | [] | [] | [] | [] | 889 | -0.938827 | -36,167.860539 | -16.458868 | -36,185.258233 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 0.040468 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9566524615337693,
1.9566524615337693,
0
],
[
1.9566524615337693,
0,
2.193896744744727
],
[
0,
1.9566524615337693,
2.193896744... | [
-7541.296033750895
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7671062041804695,
0,
9.999999292331042
],
[
1.3835531020902347,
2.5937247164501405,
9.999999292331042
],
[
-1.383553102090234... | [
-22616.76915451773
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0.9673510997184737,
1.052077864828479,
9.999999141755147
],
[
5.20935379952509,
3.4935511920529785,
9.999999141755147
],
[
3.907015391687543,
1.052077864828479,
9.9999991417551... | [
-22633.187554273085
] | [] | [] | [] | [] | 891 | 0.040468 | -22,616.769155 | -16.458868 | -22,633.187554 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.99194 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9832580596509737,
1.9832580596509737
],
[
1.9832580596509737,
0,
1.9832580596509737
],
[
1.9832580596509737,
1.9832580596509737,
... | [
-12846.172391989481
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4023752007582533,
2.42898512810825,
9.999999292331042
],
[
1.4023752007582533,
2.42898512810825,
9.999999292331042
],
[
2.80... | [
-38528.9356361372
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999429452703
],
[
-1.4023754007582392,
2.428985328108236,
9.999999429452703
],
[
1.4023749007582742,
2.428985328108236,
9.999999429452703
],
[
2.... | [
-38546.38644368771
] | [] | [] | [] | [] | 896 | -0.99194 | -38,528.935636 | -16.458868 | -38,546.386444 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.133192 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8914481661480753,
1.8914481661480753,
0
],
[
1.8914481661480753,
0,
2.1258542495598833
],
[
0,
1.8914481661480753,
2.12585424... | [
-16958.927807202857
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.6749104107048804,
0,
9.999999292331042
],
[
1.3374552053524402,
2.511600622261808,
9.999999292331042
],
[
-1.3374552053524402... | [
-50869.28122239619
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.771809115344598,
1.0220005440568287,
9.999999372457697
],
[
0.9262998167124727,
1.0220005440568287,
9.999999372457697
],
[
2.1835697277393775,
3.3830213769747015,
9.999999372... | [
-50885.87328234618
] | [] | [] | [] | [] | 897 | -0.133192 | -50,869.281222 | -16.458868 | -50,885.873282 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 1.344622 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0329197561365695,
2.0329197561365695
],
[
2.0329197561365695,
0,
2.0329197561365695
],
[
2.0329197561365695,
2.0329197561365695,
... | [
-8128.018608952367
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.437491298273196,
2.489808023804003,
9.999999292331042
],
[
1.437491298273196,
2.489808023804003,
9.999999292331042
],
[
2.87... | [
-24375.019364786796
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.437491298273196,
2.489808023804003,
9.999999292331042
],
[
1.437491298273196,
2.489808023804003,
9.999999292331042
],
[
2.87... | [
-24390.133610534132
] | [] | [] | [] | [] | 898 | 1.344622 | -24,375.019365 | -16.458868 | -24,390.133611 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.070081 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.959733961315701,
1.959733961315701,
0
],
[
1.959733961315701,
0,
2.3516051335841928
],
[
0,
1.959733961315701,
2.351605133584... | [
-7523.512446350133
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7714823038707865,
0,
9.999999292331042
],
[
1.385741101935397,
2.729528406839734,
9.999999292331042
],
[
-1.385741101935397,
... | [
-22563.7226900102
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.7638447279863585,
1.1973470117114786,
9.999999387623571
],
[
0.7027004446140523,
1.1973470117114786,
9.999999387623571
],
[
5.01845963920115,
3.668592836829071,
9.99999938762... | [
-22580.25163873365
] | [] | [] | [] | [] | 900 | -0.070081 | -22,563.72269 | -16.458868 | -22,580.251639 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.482237 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9964673587161925,
1.9964673587161925
],
[
1.9964673587161925,
0,
1.9964673587161925
],
[
1.9964673587161925,
1.9964673587161925,
... | [
-6643.816950949186
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4117156000972622,
2.4451632269633765,
9.999999292331042
],
[
1.4117156000972622,
2.4451632269633765,
9.999999292331042
],
[
... | [
-19922.68302278329
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999175613407
],
[
-1.4117154000972763,
2.4451633269633692,
9.999999175613407
],
[
1.4117159000972408,
2.4451633269633692,
9.999999175613407
],
[
... | [
-19939.624127371888
] | [] | [] | [] | [] | 901 | -0.482237 | -19,922.683023 | -16.458868 | -19,939.624127 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 1.068522 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9832580596509737,
1.9832580596509737
],
[
1.9832580596509737,
0,
1.9832580596509737
],
[
1.9832580596509737,
1.9832580596509737,
... | [
-12846.172391989481
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4023752007582533,
2.42898512810825,
9.999999292331042
],
[
1.4023752007582533,
2.42898512810825,
9.999999292331042
],
[
2.80... | [
-38528.9356361372
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4023752007582533,
2.42898512810825,
9.999999292331042
],
[
1.4023752007582533,
2.42898512810825,
9.999999292331042
],
[
2.80... | [
-38544.325981646696
] | [] | [] | [] | [] | 902 | 1.068522 | -38,528.935636 | -16.458868 | -38,544.325982 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.739418 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0329197561365695,
2.0329197561365695
],
[
2.0329197561365695,
0,
2.0329197561365695
],
[
2.0329197561365695,
2.0329197561365695,
... | [
-8128.018608952367
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.437491298273196,
2.489808023804003,
9.999999292331042
],
[
1.437491298273196,
2.489808023804003,
9.999999292331042
],
[
2.87... | [
-24375.019364786796
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999165759233
],
[
-1.4374913982731887,
2.489807823804017,
9.999999165759233
],
[
1.4374913982731887,
2.489807823804017,
9.999999165759233
],
[
2.... | [
-24392.2176498787
] | [] | [] | [] | [] | 903 | -0.739418 | -24,375.019365 | -16.458868 | -24,392.21765 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.668851 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9922137590172067,
1.9922137590172067
],
[
1.9922137590172067,
0,
1.9922137590172067
],
[
1.9922137590172067,
1.9922137590172067,
... | [
-12217.902010977212
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4087078003101148,
2.4399535273320505,
9.999999292331042
],
[
1.4087078003101148,
2.4399535273320505,
9.999999292331042
],
[
... | [
-36645.48619932134
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999370233178
],
[
-1.4087079003101077,
2.439953327332065,
9.999999370233178
],
[
1.4087079003101077,
2.439953327332065,
9.999999370233178
],
[
2.... | [
-36662.6139176757
] | [] | [] | [] | [] | 910 | -0.668851 | -36,645.486199 | -16.458868 | -36,662.613918 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.511982 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9355518630269932,
1.9355518630269932,
0
],
[
1.9355518630269932,
0,
2.0901350520876205
],
[
0,
1.9355518630269932,
2.09013505... | [
-15701.891087638798
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7372837062909157,
0,
9.999999292331042
],
[
1.3686419031454542,
2.4983685231982022,
9.999999292331042
],
[
-1.368641903145454... | [
-47100.56000606056
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999110983106
],
[
-1.3686419031454542,
2.498368323198217,
9.999999110983106
],
[
1.3686419031454542,
2.498368323198217,
9.999999110983106
],
[
2.... | [
-47117.53085582102
] | [] | [] | [] | [] | 912 | -0.511982 | -47,100.560006 | -16.458868 | -47,117.530856 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.922544 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9922137590172067,
1.9922137590172067
],
[
1.9922137590172067,
0,
1.9922137590172067
],
[
1.9922137590172067,
1.9922137590172067,
... | [
-12217.902010977212
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4087078003101148,
2.4399535273320505,
9.999999292331042
],
[
1.4087078003101148,
2.4399535273320505,
9.999999292331042
],
[
... | [
-36645.48619932134
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999370233178
],
[
-1.4087079003101077,
2.439953327332065,
9.999999370233178
],
[
1.4087079003101077,
2.439953327332065,
9.999999370233178
],
[
2.... | [
-36662.86761063199
] | [] | [] | [] | [] | 917 | -0.922544 | -36,645.486199 | -16.458868 | -36,662.867611 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.153579 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9355518630269932,
1.9355518630269932,
0
],
[
1.9355518630269932,
0,
2.0901350520876205
],
[
0,
1.9355518630269932,
2.09013505... | [
-15701.891087638798
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7372837062909157,
0,
9.999999292331042
],
[
1.3686419031454542,
2.4983685231982022,
9.999999292331042
],
[
-1.368641903145454... | [
-47100.56000606056
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999110983106
],
[
-1.3686419031454542,
2.498368323198217,
9.999999110983106
],
[
1.3686419031454542,
2.498368323198217,
9.999999110983106
],
[
2.... | [
-47117.172453051455
] | [] | [] | [] | [] | 918 | -0.153579 | -47,100.560006 | -16.458868 | -47,117.172453 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.699587 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9255655637336928,
1.9255655637336928,
0
],
[
1.9255655637336928,
0,
2.0893549521428256
],
[
0,
1.9255655637336928,
2.08935495... | [
-4554.251552152469
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.723180507288955,
0,
9.999999292331042
],
[
1.361590303644474,
2.4938281235195126,
9.999999292331042
],
[
-1.361590303644474,
... | [
-13655.895935723842
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.0736066453492068,
0.9651438611587841,
9.999999435014496
],
[
2.3785825530001063,
3.355279692016279,
9.999999435014496
],
[
3.9149279442777045,
0.9651438611587841,
9.999999435... | [
-13673.054390560783
] | [] | [] | [] | [] | 923 | -0.699587 | -13,655.895936 | -16.458868 | -13,673.054391 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | 1.175179 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9355518630269932,
1.9355518630269932,
0
],
[
1.9355518630269932,
0,
2.0901350520876205
],
[
0,
1.9355518630269932,
2.09013505... | [
-15701.891087638798
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.7372837062909157,
0,
9.999999292331042
],
[
1.3686419031454542,
2.4983685231982022,
9.999999292331042
],
[
-1.368641903145454... | [
-47100.56000606056
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.0966652300571593,
0.9597832290788595,
9.999999110983106
],
[
3.9453535284643166,
0.9597832290788595,
9.999999110983106
],
[
5.260471435397498,
3.36044705919132,
9.99999911098... | [
-47115.84369451014
] | [] | [] | [] | [] | 925 | 1.175179 | -47,100.560006 | -16.458868 | -47,115.843695 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.879343 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0987914514750337,
2.0987914514750337
],
[
2.0987914514750337,
0,
2.0987914514750337
],
[
2.0987914514750337,
2.0987914514750337,
... | [
-9256.229760163802
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4840696949769872,
2.5704840180948128,
9.999999292331042
],
[
1.4840696949769872,
2.5704840180948128,
9.999999292331042
],
[
... | [
-27766.49928110652
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999478638797
],
[
-1.484069894976973,
2.570483818094827,
9.999999478638797
],
[
1.484069394977008,
2.570483818094827,
9.999999478638797
],
[
2.96... | [
-27783.837491488084
] | [] | [] | [] | [] | 929 | -0.879343 | -27,766.499281 | -16.458868 | -27,783.837491 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.042827 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9255655637336928,
1.9255655637336928,
0
],
[
1.9255655637336928,
0,
2.0893549521428256
],
[
0,
1.9255655637336928,
2.08935495... | [
-4554.251552152469
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.723180507288955,
0,
9.999999292331042
],
[
1.361590303644474,
2.4938281235195126,
9.999999292331042
],
[
-1.361590303644474,
... | [
-13655.895935723842
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999435014496
],
[
-1.3615904036444668,
2.493828323519498,
9.999999435014496
],
[
1.3615899036445023,
2.493828323519498,
9.999999435014496
],
[
2.... | [
-13672.39762993338
] | [] | [] | [] | [] | 930 | -0.042827 | -13,655.895936 | -16.458868 | -13,672.39763 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.583674 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0450138552807076,
2.0450138552807076
],
[
2.0450138552807076,
0,
2.0450138552807076
],
[
2.0450138552807076,
2.0450138552807076,
... | [
-8382.476643233204
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4460431976680044,
2.504620222755789,
9.999999292331042
],
[
1.4460431976680044,
2.504620222755789,
9.999999292331042
],
[
2.... | [
-25139.602046141375
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999464239263
],
[
-1.4460433976679903,
2.504620322755782,
9.999999464239263
],
[
1.4460428976680257,
2.504620322755782,
9.999999464239263
],
[
2.... | [
-25156.644588102237
] | [] | [] | [] | [] | 931 | -0.583674 | -25,139.602046 | -16.458868 | -25,156.644588 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.552329 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0556862545254546,
2.0556862545254546
],
[
2.0556862545254546,
0,
2.0556862545254546
],
[
2.0556862545254546,
2.0556862545254546,
... | [
-8544.826769571873
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4535896971339621,
2.517691221830795,
9.999999292331042
],
[
1.4535896971339621,
2.517691221830795,
9.999999292331042
],
[
2.... | [
-25627.414839697038
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999123181578
],
[
-1.4535898971339478,
2.5176913218307884,
9.999999123181578
],
[
1.4535893971339833,
2.5176913218307884,
9.999999123181578
],
[
... | [
-25644.426035912424
] | [] | [] | [] | [] | 932 | -0.552329 | -25,627.41484 | -16.458868 | -25,644.426036 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.366292 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0714301534113075,
2.0714301534113075
],
[
2.0714301534113075,
0,
2.0714301534113075
],
[
2.0714301534113075,
2.0714301534113075,
... | [
-8805.80098877463
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4647222963461426,
2.5369735204662462,
9.999999292331042
],
[
1.4647222963461426,
2.5369735204662462,
9.999999292331042
],
[
... | [
-26412.326371501593
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999106471929
],
[
-1.4647223963461353,
2.536973320466261,
9.999999106471929
],
[
1.4647223963461353,
2.536973320466261,
9.999999106471929
],
[
2.... | [
-26429.151531104682
] | [] | [] | [] | [] | 934 | -0.366292 | -26,412.326372 | -16.458868 | -26,429.151531 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.71492 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.0024638582918386,
2.0024638582918386
],
[
2.0024638582918386,
0,
2.0024638582918386
],
[
2.0024638582918386,
2.0024638582918386,
... | [
-9134.525730702553
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4159557997971963,
2.452507326443657,
9.999999292331042
],
[
1.4159557997971963,
2.452507326443657,
9.999999292331042
],
[
2.... | [
-27396.976873940646
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999472638358
],
[
-1.4159558997971893,
2.452507326443657,
9.999999472638358
],
[
1.4159558997971893,
2.452507326443657,
9.999999472638358
],
[
2.... | [
-27414.150661303942
] | [] | [] | [] | [] | 936 | -0.71492 | -27,396.976874 | -16.458868 | -27,414.150661 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.060302 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9255655637336928,
1.9255655637336928,
0
],
[
1.9255655637336928,
0,
2.0893549521428256
],
[
0,
1.9255655637336928,
2.08935495... | [
-4554.251552152469
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.723180507288955,
0,
9.999999292331042
],
[
1.361590303644474,
2.4938281235195126,
9.999999292331042
],
[
-1.361590303644474,
... | [
-13655.895935723842
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.0736066453492068,
0.9651438611587841,
9.999999435014496
],
[
2.3785825530001063,
3.355279692016279,
9.999999435014496
],
[
3.9149279442777045,
0.9651438611587841,
9.999999435... | [
-13672.415105220156
] | [] | [] | [] | [] | 938 | -0.060302 | -13,655.895936 | -16.458868 | -13,672.415105 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.466832 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.35975983300711,
2.35975983300711,
0
],
[
2.35975983300711,
0,
1.6685765819200067
],
[
0,
2.35975983300711,
1.6685765819200067... | [
-8737.309740615437
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
3.8534191273054708,
2.724779307175813,
9.999999292331042
],
[
2.8900646954790785,
0,
9.999999292331042
],
[
0.9633544318263925,... | [
-26206.041163964954
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.8534178169540265,
2.7247783099065868,
9.999999346041982
],
[
6.743482612433097,
2.7247783099065868,
9.999999346041982
],
[
4.816772248780419,
5.4495576170824,
9.9999993460419... | [
-26222.96686350886
] | [] | [] | [] | [] | 943 | -0.466832 | -26,206.041164 | -16.458868 | -26,222.966864 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.799863 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.02278675685365,
2.02278675685365
],
[
2.02278675685365,
0,
2.02278675685365
],
[
2.02278675685365,
2.02278675685365,
0
... | [
-9202.134714502998
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4303261987802478,
2.477397624682248,
9.999999292331042
],
[
1.4303261987802478,
2.477397624682248,
9.999999292331042
],
[
2.... | [
-27598.67481672593
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999238903968
],
[
-1.4303263987802337,
2.477397824682234,
9.999999238903968
],
[
1.4303258987802692,
2.477397824682234,
9.999999238903968
],
[
2.... | [
-27615.93354687298
] | [] | [] | [] | [] | 945 | -0.799863 | -27,598.674817 | -16.458868 | -27,615.933547 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.733129 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.016286957313621,
2.016286957313621
],
[
2.016286957313621,
0,
2.016286957313621
],
[
2.016286957313621,
2.016286957313621,
... | [
-10029.831177276894
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4257301991054923,
2.469437025245595,
9.999999292331042
],
[
1.4257301991054923,
2.469437025245595,
9.999999292331042
],
[
2.... | [
-30081.48071562599
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999949488914
],
[
-1.4257303991054784,
2.469436825245609,
9.99999949488914
],
[
1.4257298991055134,
2.469436825245609,
9.99999949488914
],
[
2.851... | [
-30098.67271257525
] | [] | [] | [] | [] | 947 | -0.733129 | -30,081.480716 | -16.458868 | -30,098.672713 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.617821 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.993059558957352,
1.993059558957352
],
[
1.993059558957352,
0,
1.993059558957352
],
[
1.993059558957352,
1.993059558957352,
... | [
-9794.425040889726
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.409305900267789,
2.440989427258743,
9.999999292331042
],
[
1.409305900267789,
2.440989427258743,
9.999999292331042
],
[
2.81... | [
-29373.821865056714
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999240858292
],
[
-1.409305900267789,
2.4409893272587504,
9.999999240858292
],
[
1.409305900267789,
2.4409893272587504,
9.999999240858292
],
[
2.... | [
-29390.89855390291
] | [] | [] | [] | [] | 948 | -0.617821 | -29,373.821865 | -16.458868 | -29,390.898554 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.556773 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.993059558957352,
1.993059558957352
],
[
1.993059558957352,
0,
1.993059558957352
],
[
1.993059558957352,
1.993059558957352,
... | [
-9794.425040889726
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.409305900267789,
2.440989427258743,
9.999999292331042
],
[
1.409305900267789,
2.440989427258743,
9.999999292331042
],
[
2.81... | [
-29373.821865056714
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999240858292
],
[
-1.409305900267789,
2.4409893272587504,
9.999999240858292
],
[
1.409305900267789,
2.4409893272587504,
9.999999240858292
],
[
2.... | [
-29390.837505979543
] | [] | [] | [] | [] | 949 | -0.556773 | -29,373.821865 | -16.458868 | -29,390.837506 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.518447 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9921390590224928,
1.9921390590224928
],
[
1.9921390590224928,
0,
1.9921390590224928
],
[
1.9921390590224928,
1.9921390590224928,
... | [
-9458.407410394393
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.4086550003138514,
2.439862127338519,
9.999999292331042
],
[
1.4086550003138514,
2.439862127338519,
9.999999292331042
],
[
2.... | [
-28366.28009070826
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999110021854
],
[
-1.4086549003138584,
2.4398623273385045,
9.999999110021854
],
[
1.408655400313823,
2.4398623273385045,
9.999999110021854
],
[
2... | [
-28383.257404805077
] | [] | [] | [] | [] | 950 | -0.518447 | -28,366.280091 | -16.458868 | -28,383.257405 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.4878 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.945592862316423,
1.945592862316423
],
[
1.945592862316423,
0,
1.945592862316423
],
[
1.945592862316423,
1.945592862316423,
... | [
-9828.94016290962
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3757419026430093,
2.382854831372749,
9.999999292331042
],
[
1.3757419026430093,
2.382854831372749,
9.999999292331042
],
[
2.... | [
-29478.048573283468
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999488431884
],
[
-1.3757419026430093,
2.382854831372749,
9.999999488431884
],
[
1.3757419026430093,
2.382854831372749,
9.999999488431884
],
[
2.... | [
-29494.99524069527
] | [] | [] | [] | [] | 952 | -0.4878 | -29,478.048573 | -16.458868 | -29,494.995241 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.737173 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.945592862316423,
1.945592862316423
],
[
1.945592862316423,
0,
1.945592862316423
],
[
1.945592862316423,
1.945592862316423,
... | [
-9828.94016290962
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3757419026430093,
2.382854831372749,
9.999999292331042
],
[
1.3757419026430093,
2.382854831372749,
9.999999292331042
],
[
2.... | [
-29478.048573283468
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999488431884
],
[
-1.3757419026430093,
2.382854831372749,
9.999999488431884
],
[
1.3757419026430093,
2.382854831372749,
9.999999488431884
],
[
2.... | [
-29495.244613708313
] | [] | [] | [] | [] | 953 | -0.737173 | -29,478.048573 | -16.458868 | -29,495.244614 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.880055 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
2.468144925337033,
2.468144925337033,
0
],
[
2.468144925337033,
0,
1.707432679170281
],
[
0,
2.468144925337033,
1.7074326791702... | [
-9455.640359736466
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999299073334
],
[
0.9713844312581343,
2.839620299048872,
9.999999299073334
],
[
3.0011717876163737,
0,
9.999999299073334
],
[
3.972556218874508,
... | [
-28362.009989329996
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
6.886709885521667,
2.777418933209101,
9.999999299073334
],
[
7.858094316779802,
5.617039232257972,
9.999999299073334
],
[
3.885538097905294,
2.777418933209101,
9.99999929907333... | [
-28379.34891156136
] | [] | [] | [] | [] | 954 | -0.880055 | -28,362.009989 | -16.458868 | -28,379.348912 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.454313 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.928949063494253,
1.928949063494253
],
[
1.928949063494253,
0,
1.928949063494253
],
[
1.928949063494253,
1.928949063494253,
... | [
-10243.821207609373
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.363972903475865,
2.362470432815289,
9.999999292331042
],
[
1.363972903475865,
2.362470432815289,
9.999999292331042
],
[
2.72... | [
-30722.64748371379
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999918053707
],
[
-1.363972903475865,
2.3624703328152963,
9.99999918053707
],
[
1.363972903475865,
2.3624703328152963,
9.99999918053707
],
[
2.727... | [
-30739.560664660556
] | [] | [] | [] | [] | 955 | -0.454313 | -30,722.647484 | -16.458868 | -30,739.560665 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.419 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9697530606066807,
1.9697530606066807
],
[
1.9697530606066807,
0,
1.9697530606066807
],
[
1.9697530606066807,
1.9697530606066807,
... | [
-9750.01267337932
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3928257014340417,
2.412444929278749,
9.999999292331042
],
[
1.3928257014340417,
2.412444929278749,
9.999999292331042
],
[
2.... | [
-29240.94436001089
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999247265245
],
[
-1.3928259014340274,
2.412444829278756,
9.999999247265245
],
[
1.3928254014340633,
2.412444829278756,
9.999999247265245
],
[
-4... | [
-29257.822227928464
] | [] | [] | [] | [] | 956 | -0.419 | -29,240.94436 | -16.458868 | -29,257.822228 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.44694 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9736276603324872,
1.9736276603324872
],
[
1.9736276603324872,
0,
1.9736276603324872
],
[
1.9736276603324872,
1.9736276603324872,
... | [
-10028.663443868347
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3955655012401547,
2.417190428942925,
9.999999292331042
],
[
1.3955655012401547,
2.417190428942925,
9.999999292331042
],
[
2.... | [
-30076.213703702815
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999203650008
],
[
-1.3955654012401617,
2.4171903289429317,
9.999999203650008
],
[
1.3955654012401617,
2.4171903289429317,
9.999999203650008
],
[
... | [
-30093.119511316952
] | [] | [] | [] | [] | 957 | -0.44694 | -30,076.213704 | -16.458868 | -30,093.119511 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.384021 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9550342616482843,
1.9550342616482843
],
[
1.9550342616482843,
0,
1.9550342616482843
],
[
1.9550342616482843,
1.9550342616482843,
... | [
-10230.76349974939
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3824180021705623,
2.3944181305544494,
9.999999292331042
],
[
1.3824180021705623,
2.3944181305544494,
9.999999292331042
],
[
... | [
-30683.28998069481
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999499543296
],
[
-1.3824179021705694,
2.3944183305544358,
9.999999499543296
],
[
1.3824179021705694,
2.3944183305544358,
9.999999499543296
],
[
... | [
-30700.13286905871
] | [] | [] | [] | [] | 958 | -0.384021 | -30,683.289981 | -16.458868 | -30,700.132869 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.411087 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9475159621803313,
1.9475159621803313,
0
],
[
1.9475159621803313,
0,
1.9475223621798783
],
[
0,
1.9475159621803313,
1.94752236... | [
-10001.081534153522
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.754203505093554,
0,
9.999999292331042
],
[
1.3771018025467734,
2.385215431205696,
9.999999292331042
],
[
-1.3771018025467734,... | [
-29994.637239695694
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3770905030129281,
0.7950774101425568,
9.999999368260676
],
[
4.131298808106142,
0.7950774101425568,
9.999999368260676
],
[
2.7541899055598713,
3.1802887413485434,
9.999999368... | [
-30011.507194542843
] | [] | [] | [] | [] | 960 | -0.411087 | -29,994.63724 | -16.458868 | -30,011.507195 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.290391 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9515421618954094,
1.9515421618954094
],
[
1.9515421618954094,
0,
1.9515421618954094
],
[
1.9515421618954094,
1.9515421618954094,
... | [
-10564.2602073702
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.379948702345307,
2.390141230857113,
9.999999292331042
],
[
1.379948702345307,
2.390141230857113,
9.999999292331042
],
[
2.75... | [
-31683.521640173247
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999937883844
],
[
-1.379948902345293,
2.3901413308571056,
9.99999937883844
],
[
1.3799484023453281,
2.3901413308571056,
9.99999937883844
],
[
2.75... | [
-31700.270898519087
] | [] | [] | [] | [] | 962 | -0.290391 | -31,683.52164 | -16.458868 | -31,700.270899 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.520534 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9515421618954094,
1.9515421618954094
],
[
1.9515421618954094,
0,
1.9515421618954094
],
[
1.9515421618954094,
1.9515421618954094,
... | [
-10564.2602073702
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.379948702345307,
2.390141230857113,
9.999999292331042
],
[
1.379948702345307,
2.390141230857113,
9.999999292331042
],
[
2.75... | [
-31683.521640173247
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999937883844
],
[
-1.379948902345293,
2.3901413308571056,
9.99999937883844
],
[
1.3799484023453281,
2.3901413308571056,
9.99999937883844
],
[
2.75... | [
-31700.501041519274
] | [] | [] | [] | [] | 963 | -0.520534 | -31,683.52164 | -16.458868 | -31,700.501042 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.350752 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9425550625313985,
1.9425550625313985,
0
],
[
1.9425550625313985,
0,
1.9400199627107997
],
[
0,
1.9425550625313985,
1.94001996... | [
-10668.013473708828
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.116333208699856,
2.37863433167142,
9.999999292331042
],
[
2.7454168057153616,
0,
9.999999292331042
],
[
1.370916402984495,
... | [
-31994.863097014637
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.367332593974856,
0.7901168554499008,
9.999999295227939
],
[
4.112749399690218,
0.7901168554499008,
9.999999295227939
],
[
2.738248996959351,
3.168751187121321,
9.999999295227... | [
-32011.67271633245
] | [] | [] | [] | [] | 965 | -0.350752 | -31,994.863097 | -16.458868 | -32,011.672716 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.774732 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9896785591966148,
1.9896785591966148
],
[
1.9896785591966148,
0,
1.9896785591966148
],
[
1.9896785591966148,
1.9896785591966148,
... | [
-7618.298489712592
] | [
{
"cartesian_site_positions": [
[
1.4069152004369716,
0.8122828425172607,
9.999999292331042
],
[
4.220745601310915,
0.8122828425172607,
9.999999292331042
],
[
2.813830400873943,
3.2491314700690355,
9.9999992923... | [
-22846.812049596225
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.4069152004369716,
0.8122828425172607,
9.999999292331042
],
[
4.220745601310915,
0.8122828425172607,
9.999999292331042
],
[
2.813830400873943,
3.2491314700690355,
9.9999992923... | [
-22864.045648669708
] | [] | [] | [] | [] | 966 | -0.774732 | -22,846.81205 | -16.458868 | -22,864.045649 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.52127 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9515421618954094,
1.9515421618954094
],
[
1.9515421618954094,
0,
1.9515421618954094
],
[
1.9515421618954094,
1.9515421618954094,
... | [
-10564.2602073702
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.379948702345307,
2.390141230857113,
9.999999292331042
],
[
1.379948702345307,
2.390141230857113,
9.999999292331042
],
[
2.75... | [
-31683.521640173247
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999937883844
],
[
-1.379948902345293,
2.3901413308571056,
9.99999937883844
],
[
1.3799484023453281,
2.3901413308571056,
9.99999937883844
],
[
2.75... | [
-31700.501777995378
] | [] | [] | [] | [] | 968 | -0.52127 | -31,683.52164 | -16.458868 | -31,700.501778 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.430873 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9460729622824477,
1.9460729622824477
],
[
1.9460729622824477,
0,
1.9460729622824477
],
[
1.9460729622824477,
1.9460729622824477,
... | [
-10500.590821466092
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3760814026189838,
2.3834428313311378,
9.999999292331042
],
[
1.3760814026189838,
2.3834428313311378,
9.999999292331042
],
[
... | [
-31492.702078303882
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999918125123
],
[
-1.3760814026189838,
2.3834428313311378,
9.99999918125123
],
[
1.3760814026189838,
2.3834428313311378,
9.99999918125123
],
[
0,
... | [
-31509.59181895641
] | [] | [] | [] | [] | 970 | -0.430873 | -31,492.702078 | -16.458868 | -31,509.591819 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.396661 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9460729622824477,
1.9460729622824477
],
[
1.9460729622824477,
0,
1.9460729622824477
],
[
1.9460729622824477,
1.9460729622824477,
... | [
-10500.590821466092
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3760814026189838,
2.3834428313311378,
9.999999292331042
],
[
1.3760814026189838,
2.3834428313311378,
9.999999292331042
],
[
... | [
-31492.702078303882
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999918125123
],
[
-1.3760814026189838,
2.3834428313311378,
9.99999918125123
],
[
1.3760814026189838,
2.3834428313311378,
9.99999918125123
],
[
0,
... | [
-31509.557607035873
] | [] | [] | [] | [] | 972 | -0.396661 | -31,492.702078 | -16.458868 | -31,509.557607 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.450272 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.931127863340066,
1.931127863340066,
0
],
[
1.931127863340066,
0,
1.9310882633428683
],
[
0,
1.931127863340066,
1.931088263342... | [
-10540.668342600204
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.730986106736577,
0,
9.999999292331042
],
[
1.365493003368292,
2.365110932628429,
9.999999292331042
],
[
4.096479110104869,
... | [
-31613.356716528957
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3654766190389875,
0.7883786157392757,
9.999999261213393
],
[
4.09646942577509,
0.7883786157392757,
9.999999261213393
],
[
2.730966522407499,
3.1534839483681014,
9.99999926121... | [
-31630.26585617704
] | [] | [] | [] | [] | 973 | -0.450272 | -31,613.356717 | -16.458868 | -31,630.265856 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.388521 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.931127863340066,
1.931127863340066,
0
],
[
1.931127863340066,
0,
1.9310882633428683
],
[
0,
1.931127863340066,
1.931088263342... | [
-10540.668342600204
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.730986106736577,
0,
9.999999292331042
],
[
1.365493003368292,
2.365110932628429,
9.999999292331042
],
[
4.096479110104869,
... | [
-31613.356716528957
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999261213393
],
[
2.730986306736563,
0,
9.999999261213393
],
[
1.3654934033682637,
2.3651108326284365,
9.999999261213393
],
[
-1.3654929033682992... | [
-31630.20410470335
] | [] | [] | [] | [] | 974 | -0.388521 | -31,613.356717 | -16.458868 | -31,630.204105 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.326065 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.931127863340066,
1.931127863340066,
0
],
[
1.931127863340066,
0,
1.9310882633428683
],
[
0,
1.931127863340066,
1.931088263342... | [
-10540.668342600204
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.730986106736577,
0,
9.999999292331042
],
[
1.365493003368292,
2.365110932628429,
9.999999292331042
],
[
4.096479110104869,
... | [
-31613.356716528957
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.3654766190389875,
0.7883786157392757,
9.999999261213393
],
[
4.09646942577509,
0.7883786157392757,
9.999999261213393
],
[
2.730966522407499,
3.1534839483681014,
9.99999926121... | [
-31630.141649271158
] | [] | [] | [] | [] | 975 | -0.326065 | -31,613.356717 | -16.458868 | -31,630.141649 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.234392 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9497976620188624,
1.9497976620188624
],
[
1.9497976620188624,
0,
1.9497976620188624
],
[
1.9497976620188624,
1.9497976620188624,
... | [
-10340.590043559881
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
2.... | [
-31012.42388918131
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999199844552
],
[
4.136145207297822,
2.388004831008299,
9.999999199844552
],
[
1.3787149024326193,
2.388004831008299,
9.999999199844552
],
[
2.75... | [
-31029.117149220296
] | [] | [] | [] | [] | 976 | -0.234392 | -31,012.423889 | -16.458868 | -31,029.117149 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.627687 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9497976620188624,
1.9497976620188624
],
[
1.9497976620188624,
0,
1.9497976620188624
],
[
1.9497976620188624,
1.9497976620188624,
... | [
-10340.590043559881
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
2.... | [
-31012.42388918131
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999199844552
],
[
4.136145207297822,
2.388004831008299,
9.999999199844552
],
[
1.3787149024326193,
2.388004831008299,
9.999999199844552
],
[
2.75... | [
-31029.510443650775
] | [] | [] | [] | [] | 977 | -0.627687 | -31,012.423889 | -16.458868 | -31,029.510444 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.38683 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9290721634855417,
1.9290721634855417,
0
],
[
1.9290721634855417,
0,
1.970709460538999
],
[
0,
1.9290721634855417,
1.970709460... | [
-10220.328472822344
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.728139906937994,
0,
9.999999292331042
],
[
1.3640699034690003,
2.396733530390596,
9.999999292331042
],
[
-1.3640699034690003,... | [
-30652.292259977574
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2905960577156008,
0.8349945504485675,
9.999999196743547
],
[
4.048315862560317,
0.8349945504485675,
9.999999196743547
],
[
2.640034462220027,
3.206020382658418,
9.99999919674... | [
-30669.137957644743
] | [] | [] | [] | [] | 980 | -0.38683 | -30,652.29226 | -16.458868 | -30,669.137958 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.284311 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9449174623642187,
1.9449174623642187
],
[
1.9449174623642187,
0,
1.9449174623642187
],
[
1.9449174623642187,
1.9449174623642187,
... | [
-10189.052295564985
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3752643026768077,
2.38202773143128,
9.999999292331042
],
[
1.3752643026768077,
2.38202773143128,
9.999999292331042
],
[
2.75... | [
-30557.964735780322
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999357249933
],
[
-1.3752644026768004,
2.3820278314312726,
9.999999357249933
],
[
1.3752644026768004,
2.3820278314312726,
9.999999357249933
],
[
... | [
-30574.70791455878
] | [] | [] | [] | [] | 981 | -0.284311 | -30,557.964736 | -16.458868 | -30,574.707915 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.507219 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9087639649226897,
1.9087639649226897,
0
],
[
1.9087639649226897,
0,
1.9846139595550207
],
[
0,
1.9087639649226897,
1.98461395... | [
-9917.326024568029
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.6993629089744524,
0,
9.999999292331042
],
[
1.3496815044872228,
2.400074430154171,
9.999999292331042
],
[
-1.3496815044872228... | [
-29743.61634538023
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999453616214
],
[
2.6993628089744597,
0,
9.999999453616214
],
[
1.3496814044872298,
2.4000743301541783,
9.999999453616214
],
[
-1.349681404487229... | [
-29760.582431787956
] | [] | [] | [] | [] | 982 | -0.507219 | -29,743.616345 | -16.458868 | -29,760.582432 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.063186 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9087639649226897,
1.9087639649226897,
0
],
[
1.9087639649226897,
0,
1.9846139595550207
],
[
0,
1.9087639649226897,
1.98461395... | [
-9917.326024568029
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.6993629089744524,
0,
9.999999292331042
],
[
1.3496815044872228,
2.400074430154171,
9.999999292331042
],
[
-1.3496815044872228... | [
-29743.61634538023
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999453616214
],
[
2.6993628089744597,
0,
9.999999453616214
],
[
1.3496814044872298,
2.4000743301541783,
9.999999453616214
],
[
-1.349681404487229... | [
-29760.13839941929
] | [] | [] | [] | [] | 983 | -0.063186 | -29,743.616345 | -16.458868 | -29,760.138399 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.504954 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9110760647590697,
1.9110760647590697
],
[
1.9110760647590697,
0,
1.9110760647590697
],
[
1.9110760647590697,
1.9110760647590697,
... | [
-12531.973661745536
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3513349043702167,
2.3405806343643625,
9.999999292331042
],
[
1.3513349043702167,
2.3405806343643625,
9.999999292331042
],
[
... | [
-37587.00502823553
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999089572835
],
[
-1.3513349043702167,
2.340580834364348,
9.999999089572835
],
[
1.3513349043702167,
2.340580834364348,
9.999999089572835
],
[
2.... | [
-37603.96884943161
] | [] | [] | [] | [] | 984 | -0.504954 | -37,587.005028 | -16.458868 | -37,603.968849 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.527306 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8511108690026208,
1.8511108690026208,
0
],
[
1.8511108690026208,
0,
1.9008944654795898
],
[
0,
1.8511108690026208,
1.90089446... | [
-14603.13377016444
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.617866814741679,
0,
9.999999292331042
],
[
1.3089334073708394,
2.3079329366747388,
9.999999292331042
],
[
-1.3089334073708394... | [
-43801.15149742113
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.8743989825665484,
0.8122363348318609,
9.999999173836521
],
[
1.2211251703305133,
0.8122363348318609,
9.999999173836521
],
[
5.165865391173473,
3.089370673686121,
9.9999991738... | [
-43818.13767113637
] | [] | [] | [] | [] | 985 | -0.527306 | -43,801.151497 | -16.458868 | -43,818.137671 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.342466 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8511108690026208,
1.8511108690026208,
0
],
[
1.8511108690026208,
0,
1.9008944654795898
],
[
0,
1.8511108690026208,
1.90089446... | [
-14603.13377016444
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.617866814741679,
0,
9.999999292331042
],
[
1.3089334073708394,
2.3079329366747388,
9.999999292331042
],
[
-1.3089334073708394... | [
-43801.15149742113
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.8743989825665484,
0.8122363348318609,
9.999999173836521
],
[
1.2211251703305133,
0.8122363348318609,
9.999999173836521
],
[
5.165865391173473,
3.089370673686121,
9.9999991738... | [
-43817.95283073651
] | [] | [] | [] | [] | 986 | -0.342466 | -43,801.151497 | -16.458868 | -43,817.952831 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.557416 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9069604650503178,
1.9069604650503178
],
[
1.9069604650503178,
0,
1.9069604650503178
],
[
1.9069604650503178,
1.9069604650503178,
... | [
-11921.05676336797
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3484247045761628,
2.3355401347210627,
9.999999292331042
],
[
1.3484247045761628,
2.3355401347210627,
9.999999292331042
],
[
... | [
-35754.29103241596
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999312220254
],
[
-1.3484249045761485,
2.335540334721049,
9.999999312220254
],
[
1.348424404576184,
2.335540334721049,
9.999999312220254
],
[
2.6... | [
-35771.3073156635
] | [] | [] | [] | [] | 988 | -0.557416 | -35,754.291032 | -16.458868 | -35,771.307316 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.436022 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.060377554193466,
2.060377554193466
],
[
2.060377554193466,
0,
2.060377554193466
],
[
2.060377554193466,
2.060377554193466,
... | [
-9117.765374465916
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.456906896899214,
2.523436821424197,
9.999999292331042
],
[
1.456906896899214,
2.523436821424197,
9.999999292331042
],
[
2.91... | [
-27348.185482780413
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999910535482
],
[
-1.456906896899214,
2.523436821424197,
9.99999910535482
],
[
1.456906896899214,
2.523436821424197,
9.99999910535482
],
[
2.91381... | [
-27365.080372779168
] | [] | [] | [] | [] | 989 | -0.436022 | -27,348.185483 | -16.458868 | -27,365.080373 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.250878 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.931127863340066,
1.931127863340066,
0
],
[
1.931127863340066,
0,
1.9310882633428683
],
[
0,
1.931127863340066,
1.931088263342... | [
-10540.668342600204
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.730986106736577,
0,
9.999999292331042
],
[
1.365493003368292,
2.365110932628429,
9.999999292331042
],
[
4.096479110104869,
... | [
-31613.356716528957
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999261213393
],
[
2.730986306736563,
0,
9.999999261213393
],
[
1.3654934033682637,
2.3651108326284365,
9.999999261213393
],
[
-1.3654929033682992... | [
-31630.06646190457
] | [] | [] | [] | [] | 990 | -0.250878 | -31,613.356717 | -16.458868 | -31,630.066462 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.013508 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9497976620188624,
1.9497976620188624
],
[
1.9497976620188624,
0,
1.9497976620188624
],
[
1.9497976620188624,
1.9497976620188624,
... | [
-10340.590043559881
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
2.... | [
-31012.42388918131
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
4.136145507297802,
2.388004731008306,
9.999999292331042
],
[
1.3787152024325982,
2.388004731008306,
9.999999292331042
],
[
2.75... | [
-31028.896265165586
] | [] | [] | [] | [] | 991 | -0.013508 | -31,012.423889 | -16.458868 | -31,028.896265 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.035166 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.9290721634855417,
1.9290721634855417,
0
],
[
1.9290721634855417,
0,
1.970709460538999
],
[
0,
1.9290721634855417,
1.970709460... | [
-10220.328472822344
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.728139906937994,
0,
9.999999292331042
],
[
1.3640699034690003,
2.396733530390596,
9.999999292331042
],
[
-1.3640699034690003,... | [
-30652.292259977574
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
1.2905960577156008,
0.8349945504485675,
9.999999196743547
],
[
4.048315862560317,
0.8349945504485675,
9.999999196743547
],
[
2.640034462220027,
3.206020382658418,
9.99999919674... | [
-30668.786293638324
] | [] | [] | [] | [] | 993 | -0.035166 | -30,652.29226 | -16.458868 | -30,668.786294 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.396471 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
1.9069604650503178,
1.9069604650503178
],
[
1.9069604650503178,
0,
1.9069604650503178
],
[
1.9069604650503178,
1.9069604650503178,
... | [
-11921.05676336797
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.3484247045761628,
2.3355401347210627,
9.999999292331042
],
[
1.3484247045761628,
2.3355401347210627,
9.999999292331042
],
[
... | [
-35754.29103241596
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999312220254
],
[
-1.3484249045761485,
2.335540334721049,
9.999999312220254
],
[
1.348424404576184,
2.335540334721049,
9.999999312220254
],
[
2.6... | [
-35771.146370940376
] | [] | [] | [] | [] | 995 | -0.396471 | -35,754.291032 | -16.458868 | -35,771.146371 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.268938 | [
1,
0,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
1.8513344689867972,
1.8513344689867972,
0
],
[
1.8513344689867972,
0,
1.8540110687973825
],
[
0,
1.8513344689867972,
1.85401106... | [
-13381.401575818607
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
2.618185914719097,
0,
9.999999292331042
],
[
1.309092907359552,
2.2696036393871846,
9.999999292331042
],
[
-1.309092907359552,
... | [
-40136.37499148263
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
3.9244382032178358,
0.7589013446906958,
9.999999493755267
],
[
1.3043568886328705,
0.7589013446906958,
9.999999493755267
],
[
2.612502796059439,
3.026863184194065,
9.9999994937... | [
-40153.10279705372
] | [] | [] | [] | [] | 996 | -0.268938 | -40,136.374991 | -16.458868 | -40,153.102797 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
CatalysisHub-MamunHighT2019 | 0.5H2(g) + * -> H* | -0.871496 | [
1,
1,
1
] | {} | [
{
"cartesian_site_positions": [
[
0,
0,
0
],
[
0,
2.060377554193466,
2.060377554193466
],
[
2.060377554193466,
0,
2.060377554193466
],
[
2.060377554193466,
2.060377554193466,
... | [
-9117.765374465916
] | [
{
"cartesian_site_positions": [
[
0,
0,
9.999999292331042
],
[
-1.456906896899214,
2.523436821424197,
9.999999292331042
],
[
1.456906896899214,
2.523436821424197,
9.999999292331042
],
[
2.91... | [
-27348.185482780413
] | [] | [] | [
{
"cartesian_site_positions": [
[
9.999999292331042,
9.999999292331042,
10.737165240164092
],
[
9.999999292331042,
9.999999292331042,
9.999999292331042
]
],
"chemical_formula_anonymous": "A",
"chemical_formula_descriptive": "H2"... | [
-32.917735146084034
] | [] | [] | [] | [] | [
{
"cartesian_site_positions": [
[
0,
0,
9.99999910535482
],
[
-1.456906896899214,
2.523436821424197,
9.99999910535482
],
[
1.456906896899214,
2.523436821424197,
9.99999910535482
],
[
2.91381... | [
-27365.515846079154
] | [] | [] | [] | [] | 997 | -0.871496 | -27,348.185483 | -16.458868 | -27,365.515846 | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.