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LeMat-Cat-oc20-N

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publication
stringclasses
5 values
reaction_energy
float64
-8.2
7.79
other_structure
listlengths
0
0
other_structure_energy
listlengths
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0
reactant_slab
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1
reactant_slab_energy
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1
product_slab
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product_slab_energy
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reactant_molecule
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1
1
reactant_molecule_energy
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product_molecule
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product_molecule_energy
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reactant_adslab
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reactant_adslab_energy
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product_adslab
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product_adslab_energy
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reactant_other
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reactant_other_energy
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product_other
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product_other_energy
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equation
stringclasses
1 value
miller_index
listlengths
3
3
sites
dict
__index_level_0__
int64
25.1k
670k
oc20-is2re_all_val_ood_cat_data
3.104268
[]
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[ -326.19789387 ]
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"Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 2, -2 ]
{ "shift": 0.324, "sites_coords": [ [ 14.02, 25.62, 22.2 ] ], "top": true }
25,099
oc20-is2re_all_val_ood_cat_data
-0.513109
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Ngas + star -> Nstar
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{ "shift": 0.032, "sites_coords": [ [ 2.7, 0.45, 22.04 ] ], "top": false }
25,121
oc20-is2re_all_val_ood_cat_data
1.51728
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 3.68, 9.48, 22.49 ] ], "top": false }
25,133
oc20-is2re_all_val_ood_cat_data
2.26504
[]
[]
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"chemical_formula_anonymous": "AB32C96", "chemical_formula_descriptive": "Au96Pd32N1", "chemical_formula_reduced": "Au96NPd32", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "N", "Pd" ], "elements_ratios": [ 0.7441860465116279, 0.007751937984496124, 0.24806201550387597 ], "immutable_id": "oc20-1974929", "lattice_vectors": [ [ 11.70916748046875, 0, 0 ], [ 0, 14.305025100708008, -1.0115180015563965 ], [ 0, 0, 33.8858528137207 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 129, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.062, "sites_coords": [ [ 4.39, 4.87, 24.17 ] ], "top": false }
25,138
oc20-is2re_all_val_ood_cat_data
2.157525
[]
[]
[ { "cartesian_site_positions": [ [ 13.97886867, 4.93110023, 19.65629986 ], [ 20.37406152, 3.52208221, 22.43150035 ], [ 7.57088597, 6.37434909, 16.81959137 ], [ 8.12751767, 2.04618108, 22.25692204 ], [ 14.48656828, 0.60135367, 16.30656119 ], [ 9.62912252, 6.67216053, 21.21347139 ], [ 16.01092001, 5.27665146, 23.90363825 ], [ 16.53794595, 0.84189519, 20.81813877 ], [ 3.72198056, 3.7283929, 15.14472179 ], [ 10.12996325, 2.28514405, 17.98143028 ], [ 7.71001844, 4.19602422, 19.65629959 ], [ 14.06701215, 2.80712588, 22.55999033 ], [ 20.01828421, 5.63927308, 19.65629959 ], [ 1.93315982, 1.72183428, 22.7561046 ], [ 13.61030151, 7.08252193, 16.8195911 ], [ 11.09796578, 3.52563275, 21.23588864 ], [ 17.4555059, 2.1303704, 24.13881782 ], [ 4.68520102, 4.8772939, 18.31726296 ], [ 5.19290063, 0.54754733, 14.96752429 ], [ 16.99346678, 6.32054275, 18.31726296 ], [ 10.82513814, 5.71998266, 18.15862818 ], [ 17.23312083, 4.2767338, 20.99533667 ], [ 23.13340391, 7.16323151, 18.15862818 ], [ 4.86496601, 3.00241686, 21.22417263 ], [ 11.11167414, 1.66943518, 24.07224496 ], [ 10.49853041, 0.13372235, 20.81813904 ], [ 22.10141369, 6.07600292, 24.28652359 ], [ 4.09054771, 1.5769712, 17.98143055 ], [ 9.99083079, 4.46346891, 15.14472206 ], [ 16.39881348, 3.02022006, 17.98143055 ], [ 7.11536514, 0.89570153, 19.32046718 ], [ 18.92716207, 6.83024434, 23.02516248 ], [ 19.4236309, 2.33895038, 19.32046718 ], [ 6.74564375, 5.35393001, 22.85443038 ], [ 13.01564821, 3.78219924, 16.48375869 ], [ 12.6165228, 5.92575552, 23.04006566 ], [ 19.18397686, 4.38275934, 16.64239347 ], [ 0.97542801, 0.05301277, 19.47910196 ], [ 6.87571109, 2.93951048, 16.64239347 ], [ 13.28369378, 1.49626162, 19.47910196 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Hg30Sr10", "chemical_formula_reduced": "Hg3Sr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Sr" ], "elements_ratios": [ 0.75, 0.25 ], "immutable_id": "oc20-337765", "lattice_vectors": [ [ 18.71624846, 0, 2.83670849 ], [ 5.39258346, 7.21624428, 0.51303018 ], [ 0, 0, 36.0926226 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 40, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ], "system_name": "star" } ]
[ -18.61014824 ]
[]
[]
[ { "cartesian_site_positions": [ [ 13.000329971313478, 0.23891830444335938, 23.95405578613281 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "N1", "chemical_formula_reduced": "N", "dimension_types": [ 0, 0, 0 ], "elements": [ "N" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-77", "lattice_vectors": [ [ 18.71624755859375, 0, 2.8367085456848145 ], [ 5.39258337020874, 7.216244220733643, 0.5130301713943481 ], [ 0, 0, 36.092620849609375 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N" ], "system_name": "Ngas" } ]
[ -8.083 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 13.97886848449707, 4.931100368499756, 19.65629959106445 ], [ 20.420854568481445, 3.5466439723968506, 22.42049217224121 ], [ 7.570886135101318, 6.374349117279054, 16.819591522216797 ], [ 8.07569694519043, 2.1940784454345703, 22.31234359741211 ], [ 14.486568450927734, 0.601353645324707, 16.306560516357422 ], [ 9.556930541992188, 6.724141597747804, 21.20168685913086 ], [ 15.998240470886229, 5.09006929397583, 24.123853683471676 ], [ 16.537946701049805, 0.8418951630592346, 20.81813812255859 ], [ 3.7219805717468257, 3.7283928394317627, 15.144721984863281 ], [ 10.129962921142578, 2.285144090652466, 17.981430053710938 ], [ 7.710018634796143, 4.196024417877197, 19.656299591064453 ], [ 13.991410255432127, 2.743624448776245, 22.461107254028317 ], [ 20.01828384399414, 5.639273166656494, 19.656299591064453 ], [ 2.0322968959808345, 1.8188790082931519, 22.797695159912106 ], [ 13.610301971435547, 7.082521915435791, 16.819591522216797 ], [ 11.036237716674805, 3.6723763942718506, 21.257884979248047 ], [ 17.6364631652832, 2.0205078125, 24.134273529052734 ], [ 4.685201168060303, 4.877294063568115, 18.317262649536133 ], [ 5.192900657653809, 0.5475473403930664, 14.967524528503418 ], [ 16.993467330932617, 6.320542812347412, 18.317262649536133 ], [ 10.825138092041016, 5.719982624053955, 18.158628463745117 ], [ 17.23311996459961, 4.276733875274658, 20.995336532592773 ], [ 23.133403778076172, 7.163231372833252, 18.158628463745117 ], [ 4.8949856758117685, 2.9866783618927, 21.119739532470703 ], [ 10.991989135742186, 1.6601821184158325, 23.746288299560547 ], [ 10.498530387878416, 0.13372235000133514, 20.818138122558594 ], [ 22.199291229248047, 6.030900955200195, 24.33370590209961 ], [ 4.090547561645508, 1.576971173286438, 17.981430053710938 ], [ 9.990830421447754, 4.4634690284729, 15.144721984863281 ], [ 16.39881324768066, 3.0202200412750244, 17.981430053710934 ], [ 7.1153650283813485, 0.89570152759552, 19.320466995239254 ], [ 19.173463821411133, 6.677885055541992, 22.942323684692383 ], [ 19.42363166809082, 2.3389503955841064, 19.320466995239258 ], [ 6.605519771575928, 5.410379886627197, 22.846128463745117 ], [ 13.015647888183594, 3.7821991443634033, 16.4837589263916 ], [ 12.667129516601562, 6.041662693023682, 22.91495704650879 ], [ 19.183977127075195, 4.3827595710754395, 16.642393112182617 ], [ 0.9754279851913452, 0.05301276594400406, 19.479101181030273 ], [ 6.875710964202882, 2.939510583877564, 16.642393112182617 ], [ 13.283693313598633, 1.4962615966796875, 19.479101181030273 ], [ 12.019171714782717, -0.33368816971778875, 23.71656036376953 ] ], "chemical_formula_anonymous": "AB10C30", "chemical_formula_descriptive": "Sr10Hg30N1", "chemical_formula_reduced": "Hg30NSr10", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "N", "Sr" ], "elements_ratios": [ 0.7317073170731707, 0.024390243902439025, 0.24390243902439024 ], "immutable_id": "oc20-829304", "lattice_vectors": [ [ 18.71624755859375, 0, 2.8367085456848145 ], [ 5.39258337020874, 7.216244220733643, 0.5130301713943481 ], [ 0, 0, 36.092620849609375 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 41, "species": [ { "attached": null, "chemical_symbols": [ "Hg" ], "concentration": [ 1 ], "mass": null, "name": "Hg", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sr" ], "concentration": [ 1 ], "mass": null, "name": "Sr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Sr", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 2 ]
{ "shift": 0.1, "sites_coords": [ [ 13, 0.24, 23.95 ] ], "top": true }
25,147
oc20-is2re_all_val_ood_cat_data
-1.970713
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, 1 ]
{ "shift": 0.088, "sites_coords": [ [ 7.51, 5.71, 24.44 ] ], "top": false }
25,271
oc20-is2re_all_val_ood_cat_data
1.634744
[]
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Ngas + star -> Nstar
[ 2, 1, 2 ]
{ "shift": 0.018, "sites_coords": [ [ 12.21, 6.42, 22.11 ] ], "top": true }
25,305
oc20-is2re_all_val_ood_cat_data
-3.121989
[]
[]
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[ -1353.58432525 ]
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[ -8.083 ]
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"Hf90NRe40Se10", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hf", "N", "Re", "Se" ], "elements_ratios": [ 0.6382978723404256, 0.0070921985815602835, 0.28368794326241137, 0.07092198581560284 ], "immutable_id": "oc20-758275", "lattice_vectors": [ [ 22.726638793945312, 0, 3.072263717651367 ], [ 6.2049479484558105, 10.09711742401123, 3.011021137237549 ], [ 0, 0, 36.68343734741211 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 141, "species": [ { "attached": null, "chemical_symbols": [ "Hf" ], "concentration": [ 1 ], "mass": null, "name": "Hf", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Hf", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Re", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 2 ]
{ "shift": 0.071, "sites_coords": [ [ 9.83, 2.09, 26.49 ] ], "top": true }
25,384
oc20-is2re_all_val_ood_cat_data
-0.502805
[]
[]
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[ -392.7450051 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.842149257659911, 7.274530410766602, 26.257942199707035 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "N1", "chemical_formula_reduced": "N", "dimension_types": [ 0, 0, 0 ], "elements": [ "N" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-77", "lattice_vectors": [ [ 11.684298515319824, 0, 0 ], [ -2.921074628829956, 8.432415962219238, 2.385047435760498 ], [ 0, 0, 35.77571105957031 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N" ], "system_name": "Ngas" } ]
[ -8.083 ]
[]
[]
[]
[]
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"chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 5.84, 7.27, 26.26 ] ], "top": false }
25,428
oc20-is2re_all_val_ood_cat_data
1.830975
[]
[]
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[ -122.65767418 ]
[]
[]
[ { "cartesian_site_positions": [ [ 3.0995523929595947, 3.4646098613739014, 16.87974548339844 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "N1", "chemical_formula_reduced": "N", "dimension_types": [ 0, 0, 0 ], "elements": [ "N" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-77", "lattice_vectors": [ [ 10.113296508789062, 0, 0 ], [ 0, 13.009136199951172, 0 ], [ 0, 0, 29.434606552124023 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N" ], "system_name": "Ngas" } ]
[ -8.083 ]
[]
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[]
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[ { "cartesian_site_positions": [ [ 0.2642821669578552, 2.2945570945739746, 16.6555233001709 ], [ 9.621766090393066, 10.988286972045898, 12.352022171020508 ], [ 5.064729690551759, 4.141791820526123, 16.767427444458008 ], [ 4.565118312835693, 8.52541732788086, 12.352022171020508 ], [ 3.6215825080871586, 11.2542085647583, 16.218082427978516 ], [ 6.601292133331299, 1.4737615585327148, 12.352022171020508 ], [ 8.719191551208496, 8.470816612243652, 16.309688568115234 ], [ 1.5446438789367676, 5.030807018280029, 12.352022171020508 ], [ 7.620309352874757, 12.187417030334473, 16.018198013305664 ], [ 7.557919502258301, 5.63464879989624, 12.352022171020508 ], [ 2.584005832672119, 7.454737663269043, 16.068639755249023 ], [ 2.5012712478637695, 0.8699193000793457, 12.352022171020508 ], [ 2.8112614154815674, 11.53290843963623, 12.352022171020508 ], [ 7.8679094314575195, 7.980796813964844, 12.352022171020508 ], [ 2.042119026184082, 5.1903157234191895, 16.268346786499027 ], [ 4.8935747146606445, 7.752235889434815, 15.888007164001467 ], [ 9.945351600646973, 11.875556945800781, 15.889344215393066 ], [ 0.1955794245004654, 1.4468294382095337, 12.352022171020508 ], [ 1.504718065261841, 8.289600372314453, 14.132622718811035 ], [ 5.252227306365968, 5.057738780975342, 12.352022171020508 ], [ 6.793764591217041, 11.156755447387695, 17.928998947143555 ], [ 3.5519299507141113, 1.785032033920288, 14.250746726989746 ], [ 1.8025599718093874, 8.625262260437012, 17.92265319824219 ], [ 8.188541412353516, 5.190916061401367, 16.585487365722656 ], [ 3.373324394226074, 1.4834309816360474, 19.70159912109375 ], [ 6.561366081237793, 11.224104881286621, 14.132622718811035 ], [ 8.608577728271484, 4.719536304473877, 14.250746726989746 ], [ 7.1015849113464355, 1.4535551071166992, 16.069808959960938 ], [ 2.7592358589172363, 1.8705140352249146, 18.169109344482425 ] ], "chemical_formula_anonymous": "AB4C8D16", "chemical_formula_descriptive": "K8W4Se16N1", "chemical_formula_reduced": "K8NSe16W4", "dimension_types": [ 1, 1, 1 ], "elements": [ "K", "N", "Se", "W" ], "elements_ratios": [ 0.27586206896551724, 0.034482758620689655, 0.5517241379310345, 0.13793103448275862 ], "immutable_id": "oc20-1093577", "lattice_vectors": [ [ 10.113296508789062, 0, 0 ], [ 0, 13.009136199951172, 0 ], [ 0, 0, 29.434606552124023 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 29, "species": [ { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "W" ], "concentration": [ 1 ], "mass": null, "name": "W", "nattached": null, "original_name": null } ], "species_at_sites": [ "K", "K", "K", "K", "K", "K", "K", "K", "W", "W", "W", "W", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.129, "sites_coords": [ [ 3.1, 3.46, 16.88 ] ], "top": true }
25,442
oc20-is2re_all_val_ood_cat_data
-1.799544
[]
[]
[ { "cartesian_site_positions": [ [ 5.78995574, 0.1175415, 17.54904998 ], [ 2.53110727, 7.64019691, 14.19675257 ], [ 4.16053144, 3.87886916, 15.87290127 ], [ 0.49192639, 5.68290691, 23.71897296 ], [ 2.30801045, 4.81920108, 19.78391453 ], [ 3.82027315, 0.94381207, 21.67372223 ], [ 0.0092957, 0.1175415, 17.31822673 ], [ 8.31176731, 7.64019691, 14.42757582 ], [ 9.94119148, 3.87886916, 16.10372452 ], [ 6.27226953, 5.68285427, 23.94980303 ], [ 8.08867048, 4.81920108, 20.01473778 ], [ 9.60110043, 0.94412435, 21.90463928 ], [ 3.06694833, 2.23328833, 13.24326697 ], [ 5.36566308, 6.93494791, 15.70895477 ], [ 1.21442722, 3.17362025, 17.15428022 ], [ 1.32597564, 4.58411817, 14.36069907 ], [ 2.95539992, 0.82279042, 16.03684777 ], [ 5.47721149, 8.34544583, 12.91537396 ], [ 5.90150415, 1.52803942, 14.75546883 ], [ 2.41955886, 6.229699, 16.99033372 ], [ 4.27207986, 5.28936708, 13.07932046 ], [ 3.51314198, 7.87527991, 19.61996803 ], [ 5.12834579, 3.99268585, 21.31781839 ], [ 0.84534763, 0.24512171, 22.45512534 ], [ 1.10287881, 1.76312233, 19.94786103 ], [ 3.47948288, 6.33391324, 22.41170481 ], [ 5.25411468, 5.52445008, 18.50253558 ], [ 0.56703775, 7.17003091, 20.90134698 ], [ 2.16273267, 3.40506569, 22.48789808 ], [ 4.04898304, 2.46837133, 18.66648208 ], [ 8.84760837, 2.23328833, 13.47409022 ], [ 11.14632312, 6.93494791, 15.93977802 ], [ 6.99508726, 3.17362025, 17.38510347 ], [ 7.10663567, 4.58411817, 14.59152232 ], [ 8.73605996, 0.82279042, 16.26767102 ], [ 11.25787153, 8.34544583, 13.14619721 ], [ 0.12084411, 1.52803942, 14.52464558 ], [ 8.2002189, 6.229699, 17.22115697 ], [ 10.05273989, 5.28936708, 13.31014371 ], [ 9.29380201, 7.87527991, 19.85079128 ], [ 10.9092645, 3.9925358, 21.54868127 ], [ 6.62586047, 0.24500298, 22.68635674 ], [ 6.88353885, 1.76312233, 20.17868428 ], [ 9.26026443, 6.33392788, 22.64250159 ], [ 11.03477471, 5.52445008, 18.73335883 ], [ 6.34769778, 7.17003091, 21.13217023 ], [ 7.9435167, 3.40480325, 22.71870193 ], [ 9.82964307, 2.46837133, 18.89730533 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Pb12Zr36", "chemical_formula_reduced": "PbZr3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Pb", "Zr" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-117515", "lattice_vectors": [ [ 11.56132007, 0, 0.4616465 ], [ 0.66929046, 8.46298733, 0.78953944 ], [ 0, 0, 35.10204997 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr" ], "system_name": "star" } ]
[ -316.89065083 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.422606468200684, 2.2407948970794678, 24.68330192565918 ] ], "chemical_formula_anonymous": "A", "chemical_formula_descriptive": "N1", "chemical_formula_reduced": "N", "dimension_types": [ 0, 0, 0 ], "elements": [ "N" ], "elements_ratios": [ 1 ], "immutable_id": "oc20-77", "lattice_vectors": [ [ 11.561320304870605, 0, 0.46164649724960327 ], [ 0.6692904829978943, 8.462986946105957, 0.7895394563674927 ], [ 0, 0, 35.10205078125 ] ], "nelements": 1, "nperiodic_dimensions": 0, "nsites": 1, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "N" ], "system_name": "Ngas" } ]
[ -8.083 ]
[]
[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.7899556159973145, 0.11754149943590164, 17.549049377441406 ], [ 2.531107187271118, 7.640196800231934, 14.196752548217772 ], [ 4.160531520843505, 3.87886905670166, 15.872900962829588 ], [ 0.4502099752426147, 5.698235511779785, 23.70646095275879 ], [ 2.3080103397369385, 4.8192009925842285, 19.78391456604004 ], [ 3.800853729248047, 0.9580206871032715, 21.64157485961914 ], [ 0.00929570198059082, 0.11754149943590164, 17.318225860595703 ], [ 8.311767578124998, 7.640196800231934, 14.427576065063477 ], [ 9.941191673278809, 3.87886905670166, 16.10372543334961 ], [ 6.262490749359131, 5.842836856842041, 23.979965209960938 ], [ 8.08867073059082, 4.8192009925842285, 20.014738082885742 ], [ 9.624456405639648, 1.0162022113800049, 21.835325241088867 ], [ 3.0669484138488774, 2.233288288116455, 13.243267059326172 ], [ 5.365663051605225, 6.934947967529297, 15.708954811096191 ], [ 1.2144272327423096, 3.1736202239990234, 17.154279708862305 ], [ 1.3259756565093994, 4.584118366241455, 14.360698699951172 ], [ 2.955399990081787, 0.8227904438972473, 16.036848068237305 ], [ 5.4772114753723145, 8.34544563293457, 12.915373802185057 ], [ 5.901504039764403, 1.5280394554138184, 14.755468368530273 ], [ 2.419558763504028, 6.22969913482666, 16.990333557128906 ], [ 4.272079944610596, 5.289367198944092, 13.079320907592773 ], [ 3.513141870498657, 7.875279903411866, 19.61996841430664 ], [ 5.13470458984375, 3.9947781562805176, 21.302915573120117 ], [ 0.8339589834213257, 0.2552039325237274, 22.45294952392578 ], [ 1.1028788089752197, 1.763122320175171, 19.947860717773434 ], [ 3.501243591308594, 6.344590187072754, 22.3577823638916 ], [ 5.254114627838134, 5.524450302124023, 18.502534866333008 ], [ 0.5670377612113953, 7.1700310707092285, 20.901346206665036 ], [ 2.1585688591003422, 3.4203467369079594, 22.49392318725586 ], [ 4.048983097076415, 2.4683713912963867, 18.66648292541504 ], [ 8.847608566284178, 2.233288288116455, 13.474090576171875 ], [ 11.146323204040527, 6.934947967529297, 15.939778327941895 ], [ 6.995087146759032, 3.1736202239990234, 17.385103225708008 ], [ 7.106635570526123, 4.584118366241455, 14.591522216796875 ], [ 8.736060142517088, 0.8227904438972473, 16.267671585083008 ], [ 11.257871627807617, 8.34544563293457, 13.146197319030762 ], [ 0.12084411084651947, 1.5280394554138184, 14.524645805358885 ], [ 8.20021915435791, 6.22969913482666, 17.22115707397461 ], [ 10.052740097045897, 5.289367198944092, 13.31014347076416 ], [ 9.293802261352539, 7.875279903411866, 19.85079193115234 ], [ 10.94010066986084, 4.01495885848999, 21.548051834106445 ], [ 6.543399810791016, 0.5115413069725037, 23.02625274658203 ], [ 6.8835387229919425, 1.763122320175171, 20.17868423461914 ], [ 9.221125602722168, 6.491891860961914, 22.604888916015625 ], [ 11.034774780273436, 5.524450302124023, 18.73335838317871 ], [ 6.347697734832764, 7.1700310707092285, 21.132169723510742 ], [ 7.895836353302, 3.3887155055999756, 23.0554256439209 ], [ 9.829643249511719, 2.4683713912963867, 18.89730453491211 ], [ 7.2463293075561515, 1.9290202856063843, 24.143627166748047 ] ], "chemical_formula_anonymous": "AB12C36", "chemical_formula_descriptive": "Pb12Zr36N1", "chemical_formula_reduced": "NPb12Zr36", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Pb", "Zr" ], "elements_ratios": [ 0.02040816326530612, 0.24489795918367346, 0.7346938775510204 ], "immutable_id": "oc20-1017478", "lattice_vectors": [ [ 11.561320304870605, 0, 0.46164649724960327 ], [ 0.6692904829978943, 8.462986946105957, 0.7895394563674927 ], [ 0, 0, 35.10205078125 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 49, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 7.42, 2.24, 24.68 ] ], "top": true }
25,449
oc20-is2re_all_val_ood_cat_data
0.025933
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[]
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Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 4.88, 1.09, 19.64 ] ], "top": false }
25,469
oc20-is2re_all_val_ood_cat_data
-1.524484
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.356, "sites_coords": [ [ 8.2, 8.99, 24.93 ] ], "top": true }
25,489
oc20-is2re_all_val_ood_cat_data
4.011574
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 2 ]
{ "shift": 0.142, "sites_coords": [ [ 6.07, 20.46, 15.44 ] ], "top": false }
25,552
oc20-is2re_all_val_ood_cat_data
-0.688258
[]
[]
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Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.071, "sites_coords": [ [ 11.23, 15.27, 17.93 ] ], "top": true }
25,554
oc20-is2re_all_val_ood_cat_data
0.881768
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[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.044, "sites_coords": [ [ 0.98, 4.73, 20.25 ] ], "top": true }
25,556
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