Datasets:
Entalpic
/
LeMat-Cat-oc20-N

Dataset card Data Studio Files
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[]
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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
oc20-is2re_all_val_ood_cat_data
2.96998
[]
[]
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[ -269.53254397 ]
[]
[]
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[ -8.083 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 2, 1 ]
{ "shift": 0.032, "sites_coords": [ [ 15.16, 1.59, 39.16 ] ], "top": true }
25,570
oc20-is2re_all_val_ood_cat_data
-1.230812
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[]
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Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 1.88, 2.12, 20.13 ] ], "top": false }
25,594
oc20-is2re_all_val_ood_cat_data
1.551773
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27.052995681762695, 15.018168449401854 ], [ 8.255973815917969, 3.8541598320007324, 8.043618202209474 ], [ 8.255973815917969, 19.27079963684082, 8.043618202209474 ], [ 7.223977088928223, 11.562479019165039, 9.83108901977539 ], [ 7.223977088928223, 26.979118347167972, 6.256147384643554 ], [ 8.255973815917969, 3.8541598320007324, 11.61855983734131 ], [ 8.255973815917969, 19.27079963684082, 11.618559837341309 ], [ 7.223977088928223, 11.562479019165039, 13.406030654907227 ], [ 7.223977088928223, 26.979118347167972, 9.83108901977539 ], [ 8.252433776855469, 3.8527572154998784, 15.166218757629395 ], [ 8.160825729370117, 19.237590789794922, 15.02945899963379 ], [ 6.564562797546387, 11.543291091918947, 15.842719078063967 ], [ 7.169815540313721, 27.000219345092773, 13.252491950988771 ], [ 3.175668239593506, 11.536118507385254, 20.688716888427734 ] ], "chemical_formula_anonymous": "AB36C72", "chemical_formula_descriptive": "Te72Mo36N1", "chemical_formula_reduced": "Mo36NTe72", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "N", "Te" ], "elements_ratios": [ 0.3302752293577982, 0.009174311926605505, 0.6605504587155964 ], "immutable_id": "oc20-1580391", "lattice_vectors": [ [ 9.287970542907715, 0, -5.362411975860596 ], [ 0, 30.83327865600586, -3.574941396713257 ], [ 0, 0, 35.749412536621094 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 109, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "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": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 3.06, 9.86, 20.6 ] ], "top": true }
25,609
oc20-is2re_all_val_ood_cat_data
1.158971
[]
[]
[ { "cartesian_site_positions": [ [ 0, 10.07539756, 15.73940378 ], [ 0, 3.25512844, 17.9315213 ], [ -0.00021408, 7.45461776, 23.71534334 ], [ 0, 8.83534863, 19.68521531 ], [ -0.00003896, 2.19602224, 22.34696251 ], [ 2.06803953, 12.24548318, 18.58915656 ], [ 2.06803953, 5.42521407, 20.78127407 ], [ 2.06803953, 6.665263, 16.83546254 ], [ 2.0680306, 11.13974829, 22.32956138 ], [ 2.06803953, 1.08504281, 15.08176852 ], [ 4.13607906, 10.07539756, 15.73940378 ], [ 4.13607906, 3.25512844, 17.9315213 ], [ 4.1363853, 7.45462049, 23.7153413 ], [ 4.13607906, 8.83534863, 19.68521531 ], [ 4.13600213, 2.19598281, 22.34708565 ], [ 6.20411859, 12.24548318, 18.58915656 ], [ 6.20411859, 5.42521407, 20.78127407 ], [ 6.20411859, 6.665263, 16.83546254 ], [ 6.2041224, 11.13933337, 22.32935715 ], [ 6.20411859, 1.08504281, 15.08176852 ], [ 2.06803953, 9.45537309, 17.71230955 ], [ 2.06803953, 2.63510398, 19.90442706 ], [ 2.06803953, 3.87515291, 15.95861553 ], [ 2.06813904, 8.18702984, 21.97510836 ], [ 2.06771104, 1.27095517, 24.0416187 ], [ 0, 11.62545872, 20.56206232 ], [ 4.13615789, 4.99863674, 22.53552439 ], [ 0, 6.04523853, 18.80836831 ], [ 0, 7.28528746, 14.86255677 ], [ 0, 0.46501835, 17.05467429 ], [ 6.20411859, 9.45537309, 17.71230955 ], [ 6.20411859, 2.63510398, 19.90442706 ], [ 6.20411859, 3.87515291, 15.95861553 ], [ 6.20423324, 8.18683267, 21.97330482 ], [ 6.20410064, 1.27004001, 24.04125383 ], [ 4.13607906, 11.62545872, 20.56206232 ], [ -0.00004558, 4.99864381, 22.53551946 ], [ 4.13607906, 6.04523853, 18.80836831 ], [ 4.13607906, 7.28528746, 14.86255677 ], [ 4.13607906, 0.46501835, 17.05467429 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "As20Sn20", "chemical_formula_reduced": "AsSn", "dimension_types": [ 1, 1, 0 ], "elements": [ "As", "Sn" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-4114", "lattice_vectors": [ [ 8.27215812, 0, 0 ], [ 0, 12.4004893, -0.4384235 ], [ 0, 0, 39.01969182 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 40, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn" ], "system_name": "star" } ]
[ -151.95741941 ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.372325420379639, 7.587740421295166, 23.655080795288086 ] ], "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": [ [ 8.272157669067383, 0, 0 ], [ 0, 12.40048885345459, -0.4384235143661499 ], [ 0, 0, 39.019691467285156 ] ], "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": [ [ 0, 10.075397491455078, 15.739403724670408 ], [ 0, 3.2551283836364746, 17.931520462036133 ], [ -0.20097357034683225, 6.803641319274902, 24.48176002502441 ], [ 0, 8.835349082946777, 19.68521499633789 ], [ -0.01094414759427309, 2.122734308242798, 22.29132080078125 ], [ 2.0680394172668457, 12.2454833984375, 18.589157104492188 ], [ 2.0680394172668457, 5.4252142906188965, 20.781274795532227 ], [ 2.0680394172668457, 6.665263175964355, 16.835462570190426 ], [ 2.0690295696258545, 11.210108757019043, 22.350824356079098 ], [ 2.0680394172668457, 1.0850428342819214, 15.081768989562988 ], [ 4.136078834533691, 10.075397491455078, 15.739403724670408 ], [ 4.136078834533691, 3.2551283836364746, 17.931520462036133 ], [ 4.607359886169434, 6.994647979736328, 24.401016235351562 ], [ 4.136078834533691, 8.835349082946777, 19.68521499633789 ], [ 4.163111686706543, 2.163825750350952, 22.302339553833008 ], [ 6.204118728637695, 12.2454833984375, 18.589157104492188 ], [ 6.204118728637695, 5.4252142906188965, 20.781274795532227 ], [ 6.204118728637695, 6.665263175964355, 16.835462570190426 ], [ 6.204918384552001, 11.189610481262207, 22.348606109619137 ], [ 6.204118728637695, 1.0850428342819214, 15.081768989562988 ], [ 2.0680394172668457, 9.45537281036377, 17.712308883666992 ], [ 2.0680394172668457, 2.635103940963745, 19.90442657470703 ], [ 2.0680394172668457, 3.875152826309204, 15.95861530303955 ], [ 2.0547800064086914, 8.348763465881348, 21.590261459350586 ], [ 2.0779659748077393, 1.3341251611709595, 24.017000198364254 ], [ 0, 11.625458717346191, 20.562063217163082 ], [ 4.147367000579834, 4.869260311126709, 22.555337905883786 ], [ 0, 6.045238494873047, 18.808368682861328 ], [ 0, 7.285287380218506, 14.86255645751953 ], [ 0, 0.4650183618068695, 17.05467414855957 ], [ 6.204118728637695, 9.45537281036377, 17.712308883666992 ], [ 6.204118728637695, 2.635103940963745, 19.90442657470703 ], [ 6.204118728637695, 3.875152826309204, 15.95861530303955 ], [ 6.168824672698974, 8.336288452148438, 21.644420623779297 ], [ 6.206087589263916, 1.3098504543304443, 24.042623519897457 ], [ 4.136078834533691, 11.625458717346191, 20.562063217163082 ], [ -0.004958414472639561, 4.817699432373047, 22.52325630187988 ], [ 4.136078834533691, 6.045238494873047, 18.808368682861328 ], [ 4.136078834533691, 7.285287380218506, 14.86255645751953 ], [ 4.136078834533691, 0.4650183618068695, 17.05467414855957 ], [ 6.336976528167725, 6.972016334533691, 24.684574127197262 ] ], "chemical_formula_anonymous": "AB20C20", "chemical_formula_descriptive": "As20Sn20N1", "chemical_formula_reduced": "As20NSn20", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "N", "Sn" ], "elements_ratios": [ 0.4878048780487805, 0.024390243902439025, 0.4878048780487805 ], "immutable_id": "oc20-2316633", "lattice_vectors": [ [ 8.272157669067383, 0, 0 ], [ 0, 12.40048885345459, -0.4384235143661499 ], [ 0, 0, 39.019691467285156 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 41, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "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": [ "Sn" ], "concentration": [ 1 ], "mass": null, "name": "Sn", "nattached": null, "original_name": null } ], "species_at_sites": [ "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 2, 1 ]
{ "shift": 0.05, "sites_coords": [ [ 6.37, 7.59, 23.66 ] ], "top": true }
25,625
oc20-is2re_all_val_ood_cat_data
-1.492014
[]
[]
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[ -78.63060391 ]
[]
[]
[ { "cartesian_site_positions": [ [ -2.636572122573853, 8.517647743225098, 18.106359481811523 ] ], "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": [ [ 9.125009536743164, 0, -0.2827484607696533 ], [ -3.481510877609253, 9.68786334991455, -0.997222363948822 ], [ 0, 0, 30.211387634277344 ] ], "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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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, -1 ]
{ "shift": 0.25, "sites_coords": [ [ -2.64, 8.52, 18.11 ] ], "top": true }
25,638
oc20-is2re_all_val_ood_cat_data
0.133038
[]
[]
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[ -317.25915966 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0.7886816263198851, 2.805881261825561, 30.752443313598633 ] ], "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": [ [ 8.022017478942871, 0, 2.466005802154541 ], [ -5.747832298278809, 12.30444049835205, 4.416954517364502 ], [ 0, 0, 42.842933654785156 ] ], "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": [ "Rh" ], "concentration": [ 1 ], "mass": null, "name": "Rh", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.229, "sites_coords": [ [ 0.79, 2.81, 30.75 ] ], "top": false }
25,654
oc20-is2re_all_val_ood_cat_data
-0.193084
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 1.91, 4.36, 22.28 ] ], "top": false }
25,658
oc20-is2re_all_val_ood_cat_data
1.183484
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 2 ]
{ "shift": 0.12, "sites_coords": [ [ 10.23, 4.8, 23.05 ] ], "top": false }
25,662
oc20-is2re_all_val_ood_cat_data
-0.704017
[]
[]
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[ -161.53038076 ]
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[]
[]
[]
[]
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Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.23, "sites_coords": [ [ 5.48, 2.49, 18.13 ] ], "top": false }
25,697
oc20-is2re_all_val_ood_cat_data
1.249749
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"chemical_formula_reduced": "Cl36N37Zr36", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cl", "N", "Zr" ], "elements_ratios": [ 0.3302752293577982, 0.3394495412844037, 0.3302752293577982 ], "immutable_id": "oc20-2291921", "lattice_vectors": [ [ 10.965020179748535, 0, 0 ], [ -1.8275033235549927, 19.173450469970703, -1.0551095008850098 ], [ 0, 0, 31.65328598022461 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 109, "species": [ { "attached": null, "chemical_symbols": [ "Cl" ], "concentration": [ 1 ], "mass": null, "name": "Cl", "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": [ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "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": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, -1 ]
{ "shift": 0.147, "sites_coords": [ [ 0.61, 3.17, 22.49 ] ], "top": true }
25,708
oc20-is2re_all_val_ood_cat_data
-1.090561
[]
[]
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[ -372.93024652 ]
[]
[]
[ { "cartesian_site_positions": [ [ 9.051279067993162, 6.120737075805664, 23.911985397338867 ] ], "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": [ [ 13.828161239624023, 0, 2.6612308025360107 ], [ 4.609386920928955, 8.841014862060547, -2.6612308025360107 ], [ 0, 0, 37.257232666015625 ] ], "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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20.8463077545166 ], [ 9.103781700134277, 4.551619529724121, 23.357986450195316 ], [ 13.24129009246826, 2.3569200038909908, 24.826826095581055 ], [ 3.823022365570068, 2.2102537155151367, 19.48428535461426 ], [ 8.424479484558104, 2.2129924297332764, 22.24531364440918 ], [ 16.92066383361816, 6.678398609161377, 23.49618911743164 ], [ 7.646044731140137, 6.63076114654541, 18.185077667236328 ], [ 12.21875762939453, 6.660576343536377, 20.892683029174805 ], [ 10.323344230651855, 5.900030136108398, 23.905315399169922 ] ], "chemical_formula_anonymous": "AB24C48", "chemical_formula_descriptive": "Zr24Al48N1", "chemical_formula_reduced": "Al48NZr24", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "N", "Zr" ], "elements_ratios": [ 0.6575342465753424, 0.0136986301369863, 0.3287671232876712 ], "immutable_id": "oc20-1679892", "lattice_vectors": [ [ 13.828161239624023, 0, 2.6612308025360107 ], [ 4.609386920928955, 8.841014862060547, -2.6612308025360107 ], [ 0, 0, 37.257232666015625 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "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": [ "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", "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", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 2 ]
{ "shift": 0.089, "sites_coords": [ [ 9.05, 6.12, 23.91 ] ], "top": true }
25,811
oc20-is2re_all_val_ood_cat_data
0.727483
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[]
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Ngas + star -> Nstar
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{ "shift": 0.101, "sites_coords": [ [ 2.22, 1.8, 17.86 ] ], "top": false }
25,901
oc20-is2re_all_val_ood_cat_data
1.430206
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 1 ]
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25,914
oc20-is2re_all_val_ood_cat_data
1.352135
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"mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0.084, "sites_coords": [ [ 3.26, 12.65, 24.11 ] ], "top": true }
25,969
oc20-is2re_all_val_ood_cat_data
0.091672
[]
[]
[ { "cartesian_site_positions": [ [ 0, 0, 16.96472208 ], [ -4.5e-7, -1.3e-7, 21.59643792 ], [ 2.26196294, 3.19889867, 14.70275913 ], [ 2.26196294, 3.19889867, 19.22668502 ], [ 0, 6.39779734, 16.96472208 ], [ -7.2e-7, 6.3977976, 21.59643792 ], [ 2.26196294, 9.59669602, 14.70275913 ], [ 2.26196294, 9.59669602, 19.22668502 ], [ 4.52392588, 0, 16.96472208 ], [ 4.52392588, 1.3e-7, 21.59643647 ], [ 6.78588883, 3.19889867, 14.70275913 ], [ 6.78588883, 3.19889867, 19.22668502 ], [ 4.52392588, 6.39779734, 16.96472208 ], [ 4.52392643, 6.39779798, 21.59643792 ], [ 6.78588883, 9.59669602, 14.70275913 ], [ 6.78588883, 9.59669602, 19.22668502 ], [ 2.26196294, 0, 14.70275913 ], [ 2.26196294, 6.39779734, 19.22668502 ], [ 6.3e-7, 3.19889829, 21.23919182 ], [ 0, 3.19889867, 16.96472208 ], [ 2.26196294, 6.39779734, 14.70275913 ], [ 2.26196294, 0, 19.22668502 ], [ 4.5e-7, 9.59669653, 21.2391929 ], [ 0, 9.59669602, 16.96472208 ], [ 6.78588883, 0, 14.70275913 ], [ 6.78588883, 6.39779734, 19.22668502 ], [ 4.52392561, 3.19889893, 21.23919182 ], [ 4.52392588, 3.19889867, 16.96472208 ], [ 6.78588883, 6.39779734, 14.70275913 ], [ 6.78588883, 0, 19.22668502 ], [ 4.52392579, 9.59669563, 21.23919363 ], [ 4.52392588, 9.59669602, 16.96472208 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Bi16Y16", "chemical_formula_reduced": "BiY", "dimension_types": [ 1, 1, 0 ], "elements": [ "Bi", "Y" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-19037", "lattice_vectors": [ [ 9.04785177, 0, 0 ], [ 0, 12.79559469, 0 ], [ 0, 0, 36.1914071 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Bi" ], "concentration": [ 1 ], "mass": null, "name": "Bi", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y" ], "system_name": "star" } ]
[ -169.58577758 ]
[]
[]
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[ -8.083 ]
[]
[]
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 2.26, 4.8, 22.69 ] ], "top": true }
26,084
oc20-is2re_all_val_ood_cat_data
-1.896805
[]
[]
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[ -652.61733124 ]
[]
[]
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[ -8.083 ]
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"dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "N", "V" ], "elements_ratios": [ 0.24691358024691357, 0.012345679012345678, 0.7407407407407407 ], "immutable_id": "oc20-2174652", "lattice_vectors": [ [ 8.36660099029541, 0, 0 ], [ 0, 12.542065620422363, -0.44342896342277527 ], [ 0, 0, 39.465179443359375 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 81, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "V", "V", "V", "V", "V", "V", "V", "V", 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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 2, 1 ]
{ "shift": 0.025, "sites_coords": [ [ 0.52, 8.07, 24.16 ] ], "top": false }
26,089
oc20-is2re_all_val_ood_cat_data
-0.808865
[]
[]
[ { "cartesian_site_positions": [ [ -1.50071343, 7.25874127, 26.11312672 ], [ 0.49412902, 3.18406565, 18.77368378 ], [ -2.87734871, 6.56654592, 21.0521631 ], [ -0.84503993, 2.59450591, 23.70162239 ], [ -3.62497915, 8.08741994, 23.80349053 ], [ -1.6296697, 4.02844355, 16.4606244 ], [ 1.74180803, 0.64596328, 14.18214548 ], [ -0.25350143, 4.70493967, 21.52501161 ], [ 3.62572464, 7.25875109, 27.50619076 ], [ 5.62028854, 3.18406565, 20.16663775 ], [ 2.24881081, 6.56654592, 22.44511707 ], [ 4.2811682, 2.59460787, 25.0946503 ], [ 1.50118037, 8.08741994, 25.1964445 ], [ 3.49648983, 4.02844355, 17.85357837 ], [ 6.86796755, 0.64596328, 15.57509946 ], [ 4.8726581, 4.70493967, 22.91796559 ], [ -0.69852413, 7.28150133, 23.16200717 ], [ 1.30137781, 3.22620294, 15.80295678 ], [ 0.77661724, 8.03085478, 27.85929982 ], [ 2.68924113, 3.98630626, 20.8243054 ], [ 3.65342253, 1.89863897, 22.31739876 ], [ 1.7224111, 5.95308904, 19.47439005 ], [ -2.21979238, 5.31989578, 23.88782336 ], [ -0.21568003, 1.25942017, 16.47791471 ], [ 0.24706685, 5.31981517, 24.55788236 ], [ 2.26820784, 1.25942017, 17.15287253 ], [ 1.10077086, 1.89768284, 21.62348806 ], [ -0.91986065, 5.95308904, 18.75639387 ], [ 1.04234238, 5.70633298, 26.88533327 ], [ 2.99296422, 1.57676637, 19.70658504 ], [ 4e-8, 7.66523095, 20.59211016 ], [ 1.98861425, 3.74618509, 23.40476695 ], [ 4.42780665, 7.28149979, 24.55500499 ], [ 6.42753734, 3.22620294, 17.19591075 ], [ 5.90281779, 8.03068852, 29.25248406 ], [ 7.81540065, 3.98630626, 22.21725937 ], [ 8.77970741, 1.89851306, 23.71035765 ], [ 6.84857062, 5.95308904, 20.86734402 ], [ 2.90639453, 5.31993434, 25.28064465 ], [ 4.91047949, 1.25942017, 17.87086868 ], [ 5.37326118, 5.31983676, 25.95101354 ], [ 7.39436737, 1.25942017, 18.54582651 ], [ 6.22700358, 1.89780778, 23.01646812 ], [ 4.20629887, 5.95308904, 20.14934785 ], [ 6.16834681, 5.70650833, 28.27873929 ], [ 8.11912374, 1.57676637, 21.09953902 ], [ 5.12615956, 7.66523095, 21.98506413 ], [ 7.11474833, 3.7461941, 24.79782885 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Re32Sc16", "chemical_formula_reduced": "Re2Sc", "dimension_types": [ 1, 1, 0 ], "elements": [ "Re", "Sc" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-48206", "lattice_vectors": [ [ 10.25231905, 0, 2.78590795 ], [ -3.99061891, 8.11795278, 4.55695818 ], [ 0, 0, 40.51509634 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "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" ], "system_name": "star" } ]
[ -456.08995021 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.004830121994019, 3.327101707458496, 25.58037757873535 ] ], "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": [ [ 10.2523193359375, 0, 2.7859079837799072 ], [ -3.990618944168091, 8.117952346801758, 4.556958198547363 ], [ 0, 0, 40.51509475708008 ] ], "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": [ [ -1.526691913604736, 7.295744895935059, 26.11543083190918 ], [ 0.49412900209426874, 3.184065580368042, 18.773683547973633 ], [ -2.877348661422729, 6.5665459632873535, 21.05216217041016 ], [ -0.9177662730216979, 2.5941879749298096, 23.6765308380127 ], [ -3.624979257583618, 8.087419509887695, 23.803489685058597 ], [ -1.6296696662902832, 4.028443336486816, 16.46062469482422 ], [ 1.7418080568313596, 0.6459632515907288, 14.182145118713379 ], [ -0.2535014152526854, 4.704939842224121, 21.52501106262207 ], [ 3.614115715026855, 7.279623031616211, 27.55495071411133 ], [ 5.620288372039795, 3.184065580368042, 20.166637420654297 ], [ 2.2488107681274423, 6.5665459632873535, 22.445117950439457 ], [ 4.427414417266847, 2.467756509780884, 25.212799072265625 ], [ 1.5011804103851325, 8.087419509887695, 25.196443557739258 ], [ 3.496489763259888, 4.028443336486816, 17.853578567504883 ], [ 6.86796760559082, 0.6459632515907288, 15.575098991394043 ], [ 4.8726582527160645, 4.704939842224121, 22.917964935302734 ], [ -0.686775922775268, 7.285403728485107, 23.15513420104981 ], [ 1.3013777732849126, 3.226202964782715, 15.802956581115724 ], [ 0.752134203910828, 8.095970153808594, 27.869600296020508 ], [ 2.689241170883179, 3.9863061904907227, 20.824304580688477 ], [ 3.6465620994567876, 1.9147725105285645, 22.271541595458988 ], [ 1.7224111557006845, 5.953089237213135, 19.47439002990723 ], [ -2.2339813709259033, 5.318508148193359, 23.893148422241214 ], [ -0.21568003296852103, 1.2594201564788818, 16.477914810180664 ], [ 0.22843840718269393, 5.390182018280029, 24.498121261596683 ], [ 2.2682077884674072, 1.2594201564788818, 17.15287208557129 ], [ 1.069435954093933, 1.9043835401535034, 21.585693359375 ], [ -0.9198606610298152, 5.953089237213135, 18.756393432617188 ], [ 1.0102541446685795, 5.7811174392700195, 26.873079299926758 ], [ 2.9929642677307133, 1.5767663717269897, 19.706584930419922 ], [ 3.6507725106581765e-8, 7.6652307510375985, 20.592109680175785 ], [ 1.9185748100280768, 3.566680669784546, 23.501260757446293 ], [ 4.405148983001709, 7.266638278961182, 24.581272125244144 ], [ 6.427537441253662, 3.226202964782715, 17.195911407470707 ], [ 5.878007411956787, 8.016714096069336, 29.255840301513675 ], [ 7.815400600433351, 3.9863061904907227, 22.217258453369144 ], [ 8.777972221374513, 1.9076541662216187, 23.702049255371094 ], [ 6.848570823669434, 5.953089237213135, 20.86734390258789 ], [ 2.8791351318359375, 5.282697677612305, 25.39974021911621 ], [ 4.910479545593262, 1.2594201564788818, 17.87086868286133 ], [ 5.400204658508301, 5.354012489318848, 25.958368301391605 ], [ 7.394367218017579, 1.2594201564788818, 18.545825958251953 ], [ 6.231614112854005, 1.9135680198669434, 22.982961654663086 ], [ 4.206298828125, 5.953089237213135, 20.14934730529785 ], [ 6.1658554077148455, 5.713730812072754, 28.30063247680664 ], [ 8.119123458862305, 1.5767663717269897, 21.099538803100586 ], [ 5.12615966796875, 7.6652307510375985, 21.985063552856445 ], [ 7.108094215393066, 3.766225099563599, 24.8070240020752 ], [ 2.574404716491699, 3.2851042747497563, 25.28675079345703 ] ], "chemical_formula_anonymous": "AB16C32", "chemical_formula_descriptive": "Sc16Re32N1", "chemical_formula_reduced": "NRe32Sc16", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Re", "Sc" ], "elements_ratios": [ 0.02040816326530612, 0.6530612244897959, 0.32653061224489793 ], "immutable_id": "oc20-696452", "lattice_vectors": [ [ 10.2523193359375, 0, 2.7859079837799072 ], [ -3.990618944168091, 8.117952346801758, 4.556958198547363 ], [ 0, 0, 40.51509475708008 ] ], "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": [ "Re" ], "concentration": [ 1 ], "mass": null, "name": "Re", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sc" ], "concentration": [ 1 ], "mass": null, "name": "Sc", "nattached": null, "original_name": null } ], "species_at_sites": [ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "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", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.227, "sites_coords": [ [ 2, 3.33, 25.58 ] ], "top": false }
26,099
oc20-is2re_all_val_ood_cat_data
2.693459
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[]
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Ngas + star -> Nstar
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26,261
oc20-is2re_all_val_ood_cat_data
-4.764714
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11.404294967651365 ], [ 7.742371082305909, 13.118040084838865, 15.697994232177733 ], [ 7.340951442718506, 6.838742733001709, 20.278390884399414 ], [ 9.462898254394531, 10.896552085876465, 13.60354423522949 ], [ 9.462898254394531, 4.892904281616211, 16.475238800048828 ], [ 9.462898254394531, 16.90019989013672, 10.731850624084473 ], [ 9.462898254394531, 4.3773322105407715, 10.327130317687987 ], [ 9.462898254394531, 16.384628295898438, 14.620828628540039 ], [ 9.499329566955566, 10.460948944091797, 17.49945831298828 ], [ 7.742371082305909, 7.6299638748168945, 14.68070888519287 ], [ 7.745245456695557, 2.074808359146118, 17.906356811523434 ], [ 7.742371082305909, 13.633611679077148, 11.809015274047852 ], [ 4.039023399353027, 9.322178840637207, 20.870483398437496 ] ], "chemical_formula_anonymous": "AB36C54", "chemical_formula_descriptive": "Ta36Se54N1", "chemical_formula_reduced": "NSe54Ta36", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Se", "Ta" ], "elements_ratios": [ 0.01098901098901099, 0.5934065934065934, 0.3956043956043956 ], "immutable_id": "oc20-454795", "lattice_vectors": [ [ 10.323161125183105, 0, 0 ], [ 0, 18.010944366455078, 1.4220048189163208 ], [ 0, 0, 30.11125946044922 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 91, "species": [ { "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "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, 0, 2 ]
{ "shift": 0.102, "sites_coords": [ [ 2.58, 9.74, 22.06 ] ], "top": false }
26,263
oc20-is2re_all_val_ood_cat_data
-1.180388
[]
[]
[ { "cartesian_site_positions": [ [ 5.67209281, 5.15998349, 11.91647121 ], [ 5.67209281, 2.06399336, 13.70394209 ], [ 5.67209281, 8.25597353, 13.703942 ], [ 13.38041238, 7.22397685, 15.49141286 ], [ 13.38041238, 4.12798672, 13.70394206 ], [ 13.38041238, 1.03199668, 11.91647127 ], [ 9.74454634, 7.22397685, 15.49141286 ], [ 9.74454634, 4.12798672, 13.70394206 ], [ 9.74454634, 1.03199668, 11.91647127 ], [ 2.03622677, 5.15998349, 11.91647121 ], [ 2.03622677, 2.06399336, 13.70394209 ], [ 2.03622677, 8.25597353, 13.703942 ], [ 5.80182999, 5.24416454, 15.34910237 ], [ 5.22457521, 2.22206625, 17.676621 ], [ 5.63011962, 8.16104304, 17.45366686 ], [ 12.92424652, 7.6166491, 19.37260904 ], [ 12.94382796, 4.06004958, 17.54132768 ], [ 13.76304134, 0.87326332, 15.41886887 ], [ 10.19969194, 7.61638774, 19.37210687 ], [ 10.18110456, 4.06004967, 17.54131569 ], [ 9.36088802, 0.87339001, 15.41731169 ], [ 1.90637658, 5.24332213, 15.34951166 ], [ 2.48920663, 2.22081173, 17.67747435 ], [ 2.07844339, 8.16095583, 17.45367954 ], [ 11.56247936, 5.15998349, 11.91647121 ], [ 11.56247936, 2.06399336, 13.70394209 ], [ 11.56247936, 8.25597353, 13.703942 ], [ 3.85415979, 7.22397685, 15.49141286 ], [ 3.85415979, 4.12798672, 13.70394206 ], [ 3.85415979, 1.03199668, 11.91647127 ], [ 11.56249293, 5.18010857, 15.38824365 ], [ 11.56190879, 2.05932411, 16.14933471 ], [ 11.56208716, 8.56754843, 17.09171547 ], [ 3.85440861, 6.32889758, 18.37632483 ], [ 3.85458267, 4.70637361, 17.08613643 ], [ 3.85452316, 1.05979344, 15.43192159 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Mo12Te24", "chemical_formula_reduced": "MoTe2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Mo", "Te" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-258131", "lattice_vectors": [ [ 15.41663915, 0, 0 ], [ 0, 9.28797021, 1.7874707 ], [ 0, 0, 28.5995312 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo" ], "system_name": "star" } ]
[ -181.52885899 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.846561908721924, 3.0012612342834473, 18.95462989807129 ] ], "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": [ [ 15.41663932800293, 0, 0 ], [ 0, 9.287970542907715, 1.7874706983566284 ], [ 0, 0, 28.599531173706055 ] ], "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": [ [ 5.6720929145813, 5.1599836349487305, 11.916471481323242 ], [ 5.6720929145813, 2.063993453979492, 13.70394229888916 ], [ 5.6720929145813, 8.255973815917969, 13.703942298889158 ], [ 13.380412101745607, 7.223977088928223, 15.491413116455076 ], [ 13.380412101745607, 4.127986907958984, 13.703942298889158 ], [ 13.380412101745607, 1.031996726989746, 11.916471481323242 ], [ 9.744545936584474, 7.223977088928223, 15.491413116455076 ], [ 9.744545936584474, 4.127986907958984, 13.703942298889158 ], [ 9.744545936584474, 1.031996726989746, 11.916471481323242 ], [ 2.0362267494201665, 5.1599836349487305, 11.916471481323242 ], [ 2.0362267494201665, 2.063993453979492, 13.70394229888916 ], [ 2.0362267494201665, 8.255973815917969, 13.703942298889158 ], [ 5.580716609954835, 5.063070774078369, 15.67880344390869 ], [ 5.843329429626466, 1.7301431894302368, 17.287158966064453 ], [ 5.558370590209962, 8.0717191696167, 17.522451400756836 ], [ 12.158621788024902, 9.180566787719727, 19.7230281829834 ], [ 13.00008010864258, 4.111092567443848, 17.599281311035156 ], [ 13.82726573944092, 0.9274045825004578, 15.20311450958252 ], [ 10.053256988525392, 7.470217227935791, 19.10225486755371 ], [ 10.260170936584473, 4.043361663818359, 17.611064910888672 ], [ 9.45681381225586, 0.9900659322738647, 15.322335243225098 ], [ 2.0851414203643803, 5.086902141571045, 15.729020118713379 ], [ 1.9266755580902102, 1.7027493715286255, 17.379243850708008 ], [ 1.9770756959915163, 8.13975715637207, 17.40144157409668 ], [ 11.562479019165039, 5.1599836349487305, 11.916471481323242 ], [ 11.562479019165039, 2.063993453979492, 13.70394229888916 ], [ 11.562479019165039, 8.255973815917969, 13.703942298889158 ], [ 3.8541598320007324, 7.223977088928223, 15.491413116455076 ], [ 3.8541598320007324, 4.127986907958984, 13.703942298889158 ], [ 3.8541598320007324, 1.031996726989746, 11.916471481323242 ], [ 11.576756477355959, 5.175536632537842, 15.402832984924315 ], [ 11.671507835388185, 2.0763282775878906, 16.245765686035156 ], [ 11.579226493835451, 8.607397079467773, 17.065095901489258 ], [ 3.7268910408020024, 6.056936264038086, 17.80109405517578 ], [ 3.882577180862427, 3.4837965965270996, 17.30374717712402 ], [ 3.8305242061614995, 0.9423696994781494, 15.455580711364744 ], [ 4.155957698822022, 4.45032262802124, 18.837459564208984 ] ], "chemical_formula_anonymous": "AB12C24", "chemical_formula_descriptive": "Te24Mo12N1", "chemical_formula_reduced": "Mo12NTe24", "dimension_types": [ 1, 1, 1 ], "elements": [ "Mo", "N", "Te" ], "elements_ratios": [ 0.32432432432432434, 0.02702702702702703, 0.6486486486486487 ], "immutable_id": "oc20-649860", "lattice_vectors": [ [ 15.41663932800293, 0, 0 ], [ 0, 9.287970542907715, 1.7874706983566284 ], [ 0, 0, 28.599531173706055 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Mo" ], "concentration": [ 1 ], "mass": null, "name": "Mo", "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": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0.167, "sites_coords": [ [ 4.85, 3, 18.95 ] ], "top": true }
26,268
oc20-is2re_all_val_ood_cat_data
1.863291
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[]
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[]
[]
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Ngas + star -> Nstar
[ 2, 2, 1 ]
{ "shift": 0, "sites_coords": [ [ 13.68, 8.2, 21.08 ] ], "top": true }
26,347
oc20-is2re_all_val_ood_cat_data
-1.623018
[]
[]
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[ -691.45972676 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.708, "sites_coords": [ [ 4.63, 18.91, 22.13 ] ], "top": false }
26,389
oc20-is2re_all_val_ood_cat_data
1.499341
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.383, "sites_coords": [ [ 3.06, 9.85, 20.3 ] ], "top": true }
26,429
oc20-is2re_all_val_ood_cat_data
-0.19456
[]
[]
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], [ 8.0204439163208, 6.390886783599853, 18.35955238342285 ], [ 8.0204439163208, 9.802192687988281, 16.591323852539062 ], [ 8.04401683807373, 3.1754508018493652, 20.32488250732422 ], [ 7.896612644195556, 6.611135959625244, 22.736974716186523 ], [ 7.879484176635741, 9.802192687988281, 20.766019821166992 ], [ 7.879484176635741, 2.9795811176300044, 15.953085899353027 ], [ 11.059470176696777, 7.254335880279541, 15.850641250610352 ], [ 11.075348854064941, 0.33263188600540156, 19.565200805664062 ], [ 11.059470176696777, 3.8430304527282715, 17.61886978149414 ], [ 6.399754047393799, 0.5550347566604614, 20.20380401611328 ] ], "chemical_formula_anonymous": "AB24C24D24", "chemical_formula_descriptive": "Ti24Cu24Ge24N1", "chemical_formula_reduced": "Cu24Ge24NTi24", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cu", "Ge", "N", "Ti" ], "elements_ratios": [ 0.3287671232876712, 0.3287671232876712, 0.0136986301369863, 0.3287671232876712 ], "immutable_id": "oc20-508479", "lattice_vectors": [ [ 12.719943046569824, 0, 0 ], [ 0, 10.233917236328125, 3.044705390930176 ], [ 0, 0, 33.3975715637207 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "Cu" ], "concentration": [ 1 ], "mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "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": [ "Ti" ], "concentration": [ 1 ], "mass": null, "name": "Ti", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Ti", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 2 ]
{ "shift": 0.02, "sites_coords": [ [ 6.14, 1.5, 20.25 ] ], "top": true }
26,516
oc20-is2re_all_val_ood_cat_data
1.486782
[]
[]
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[ -464.18848457 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.292243003845215, 6.555543422698974, 18.16567993164062 ] ], "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": [ [ 12.052558898925781, 0, 0 ], [ 3.0131397247314453, 10.898482322692871, -1.7396371364593506 ], [ 0, 0, 31.313467025756836 ] ], "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": [ [ 2.21317982673645, 4.4691500663757315, 18.393836975097656 ], [ 8.512120246887207, 9.953325271606445, 15.077773094177244 ], [ 5.609766960144043, 2.1407566070556636, 19.796371459960938 ], [ 5.498980045318604, 7.472690582275391, 16.81740951538086 ], [ 5.4989800453186035, 4.45884895324707, 16.81740951538086 ], [ 8.790446281433105, 10.087249755859375, 17.891286849975582 ], [ 2.485840320587158, 4.553878307342528, 15.077773094177244 ], [ 5.4989800453186035, 10.003119468688963, 16.81740951538086 ], [ 5.4989800453186035, 4.50408411026001, 13.338135719299316 ], [ 5.4989800453186035, 9.953325271606445, 9.858861923217773 ], [ 2.485840320587158, 2.023449182510376, 15.077773094177246 ], [ 2.485840320587158, 7.472690582275391, 11.598499298095703 ], [ 2.485840320587158, 4.45884895324707, 11.598499298095703 ], [ 5.4989800453186035, 9.908089637756348, 13.338136672973633 ], [ 5.4989800453186035, 4.553878307342528, 9.858861923217773 ], [ 8.512120246887207, 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5.95567512512207, 9.859087944030762 ], [ 8.005965232849121, 5.520927906036377, 18.954172134399414 ] ], "chemical_formula_anonymous": "AB24C24D32", "chemical_formula_descriptive": "Cr32S24Se24N1", "chemical_formula_reduced": "Cr32NS24Se24", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "N", "S", "Se" ], "elements_ratios": [ 0.3950617283950617, 0.012345679012345678, 0.2962962962962963, 0.2962962962962963 ], "immutable_id": "oc20-1433992", "lattice_vectors": [ [ 12.052558898925781, 0, 0 ], [ 3.0131397247314453, 10.898482322692871, -1.7396371364593506 ], [ 0, 0, 31.313467025756836 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 81, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "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
[ 2, 0, -1 ]
{ "shift": 0.19, "sites_coords": [ [ 8.29, 6.56, 18.17 ] ], "top": false }
26,591
oc20-is2re_all_val_ood_cat_data
-1.27505
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Ngas + star -> Nstar
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26,635
oc20-is2re_all_val_ood_cat_data
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.02, "sites_coords": [ [ 5.47, 15.38, 21.22 ] ], "top": true }
26,650
oc20-is2re_all_val_ood_cat_data
1.076157
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11.619792938232424, 0.9605553746223449, 28.572898864746094 ], [ 8.898786544799805, 0.29712143540382385, 26.34699249267578 ] ], "chemical_formula_anonymous": "AB48C48", "chemical_formula_descriptive": "Al48Au48N1", "chemical_formula_reduced": "Al48Au48N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "Au", "N" ], "elements_ratios": [ 0.4948453608247423, 0.4948453608247423, 0.010309278350515464 ], "immutable_id": "oc20-1479824", "lattice_vectors": [ [ 12.890949249267578, 0, 6.858351707458496 ], [ 7.009903430938721, 12.96774673461914, 0 ], [ 0, 0, 34.2917594909668 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 97, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "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 } ], "species_at_sites": [ "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", "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", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 2, 1 ]
{ "shift": 0.186, "sites_coords": [ [ 16.07, 12.1, 26.61 ] ], "top": true }
26,668
oc20-is2re_all_val_ood_cat_data
0.066217
[]
[]
[ { "cartesian_site_positions": [ [ 0.82668019, 1.16918736, 16.80380695 ], [ 2.4398164, 3.45042144, 12.74945119 ], [ 2.4395906, 0.0002453, 18.91692967 ], [ -0.81327213, 2.30028096, 14.74155294 ], [ -0.81270775, 2.30022437, 18.9173469 ], [ 2.4398164, 0, 14.74155294 ], [ 2.42609813, 3.43132451, 16.80336295 ], [ 0.81327213, 1.15014048, 12.74945119 ], [ -0.80008213, 5.76934553, 16.80509655 ], [ 0.81327214, 8.05098336, 12.74945119 ], [ 0.81328469, 4.60045022, 18.91701095 ], [ -2.4398164, 6.90084288, 14.74155294 ], [ -2.44019037, 6.90123374, 18.91721207 ], [ 0.81327214, 4.60056192, 14.74155294 ], [ 0.80016274, 8.03214562, 16.80485846 ], [ -0.81327213, 5.7507024, 12.74945119 ], [ 5.70593941, 1.16889393, 16.80493113 ], [ 7.3194492, 3.45042144, 12.74945119 ], [ 7.31950398, -0.00041773, 18.91711008 ], [ 4.06636067, 2.30028096, 14.74155294 ], [ 4.06614076, 2.29986148, 18.91715757 ], [ 7.3194492, 0, 14.74155294 ], [ 7.30595458, 3.43158959, 16.80563745 ], [ 5.69290493, 1.15014048, 12.74945119 ], [ 4.0796025, 5.7693171, 16.80387484 ], [ 5.69290494, 8.05098336, 12.74945119 ], [ 5.69308496, 4.60091892, 18.91719805 ], [ 2.4398164, 6.90084288, 14.74155294 ], [ 2.43992805, 6.90095881, 18.91699342 ], [ 5.69290494, 4.60056192, 14.74155294 ], [ 5.68003139, 8.03247033, 16.80430672 ], [ 4.06636067, 5.7507024, 12.74945119 ], [ 1.62654427, 2.30028096, 14.74155294 ], [ -0.00018959, -0.00002217, 18.6202203 ], [ 0, 6.90084288, 14.74155294 ], [ -1.62666902, 4.60048942, 18.62175629 ], [ 6.50617707, 2.30028096, 14.74155294 ], [ 4.87971849, 0.00001215, 18.62069936 ], [ 4.8796328, 6.90084288, 14.74155294 ], [ 3.25327562, 4.60062596, 18.62011512 ] ], "chemical_formula_anonymous": "AB4", "chemical_formula_descriptive": "Ga32Mn8", "chemical_formula_reduced": "Ga4Mn", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "Mn" ], "elements_ratios": [ 0.8, 0.2 ], "immutable_id": "oc20-89438", "lattice_vectors": [ [ 9.7592656, 0, 0 ], [ -3.25308853, 9.20112384, 0 ], [ 0, 0, 31.87362797 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 40, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn" ], "system_name": "star" } ]
[ -143.53333831 ]
[]
[]
[ { "cartesian_site_positions": [ [ 2.5000002465208685e-9, 6.900842666625977, 18.052997589111328 ] ], "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": [ [ 9.759265899658203, 0, 0 ], [ -3.2530884742736816, 9.20112419128418, 0 ], [ 0, 0, 31.873628616333008 ] ], "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": [ [ 0.7545639276504515, 1.1619262695312502, 16.7620735168457 ], [ 2.439816474914551, 3.4504213333129883, 12.749451637268066 ], [ 2.2973787784576416, 0.09015509486198425, 18.96536064147949 ], [ -0.8132721185684204, 2.300281047821045, 14.74155330657959 ], [ -0.8210064768791199, 2.293281078338623, 18.985166549682614 ], [ 2.439816474914551, 0, 14.74155330657959 ], [ 2.418112277984619, 3.3956730365753174, 16.789373397827145 ], [ 0.8132721185684204, 1.1501405239105225, 12.749451637268066 ], [ -0.8033488988876345, 5.762696266174317, 16.81334686279297 ], [ 0.8132721185684202, 8.050983428955078, 12.749451637268066 ], [ 0.8459799289703371, 4.579204559326172, 18.923854827880856 ], [ -2.439816474914551, 6.900842666625977, 14.74155330657959 ], [ -2.4684572219848633, 6.922085285186768, 18.922460556030273 ], [ 0.8132721185684204, 4.60056209564209, 14.74155330657959 ], [ 0.792053043842316, 8.021491050720215, 16.82546997070312 ], [ -0.8132721185684204, 5.750702381134033, 12.749451637268066 ], [ 5.677853107452392, 1.121686339378357, 16.78244590759277 ], [ 7.319449424743652, 3.4504213333129883, 12.749451637268066 ], [ 7.3168697357177725, 0.027209563180804253, 18.94467735290527 ], [ 4.0663604736328125, 2.300281047821045, 14.74155330657959 ], [ 4.099035263061523, 2.30706787109375, 18.933525085449215 ], [ 7.319449424743652, 0, 14.74155330657959 ], [ 7.2890725135803205, 3.4082458019256596, 16.83864402770996 ], [ 5.692904949188232, 1.1501405239105225, 12.749451637268066 ], [ 4.097874641418457, 5.6982951164245605, 16.759672164916992 ], [ 5.692904949188232, 8.050983428955078, 12.749451637268066 ], [ 5.691728115081786, 4.591643333435059, 18.98603820800781 ], [ 2.4398164749145503, 6.900842666625977, 14.74155330657959 ], [ 2.576606273651124, 6.7979841232299805, 18.951997756958008 ], [ 5.692904949188232, 4.60056209564209, 14.74155330657959 ], [ 5.648746967315675, 8.014049530029297, 16.792743682861328 ], [ 4.0663604736328125, 5.750702381134033, 12.749451637268066 ], [ 1.6265442371368408, 2.300281047821045, 14.74155330657959 ], [ -0.053213436156511314, 0.0043744901195168495, 18.590560913085934 ], [ 2.5000002465208685e-9, 6.900842666625977, 14.74155330657959 ], [ -1.621305465698242, 4.605689525604248, 18.644840240478516 ], [ 6.506176948547364, 2.300281047821045, 14.74155330657959 ], [ 4.80155086517334, -0.11203582584857942, 18.86888885498047 ], [ 4.879632949829102, 6.900842666625977, 14.74155330657959 ], [ 3.277801036834717, 4.550682544708252, 18.589971542358395 ], [ 1.1523782014846804, 8.596942901611328, 20.33905029296875 ] ], "chemical_formula_anonymous": "AB8C32", "chemical_formula_descriptive": "Ga32Mn8N1", "chemical_formula_reduced": "Ga32Mn8N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "Mn", "N" ], "elements_ratios": [ 0.7804878048780488, 0.1951219512195122, 0.024390243902439025 ], "immutable_id": "oc20-2458070", "lattice_vectors": [ [ 9.759265899658203, 0, 0 ], [ -3.2530884742736816, 9.20112419128418, 0 ], [ 0, 0, 31.873628616333008 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 41, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Mn" ], "concentration": [ 1 ], "mass": null, "name": "Mn", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0, 6.9, 18.05 ] ], "top": true }
26,683
oc20-is2re_all_val_ood_cat_data
-0.982684
[]
[]
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"concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 22.25, 3.01, 21.09 ] ], "top": true }
26,737
oc20-is2re_all_val_ood_cat_data
0.270951
[]
[]
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[ -368.55768169 ]
[]
[]
[ { "cartesian_site_positions": [ [ -0.5505402088165282, 5.865453720092773, 26.293193817138672 ] ], "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": [ [ 9.8662691116333, 0, -1.4698740243911743 ], [ -3.2887563705444336, 7.412740707397461, -1.9868875741958618 ], [ 0, 0, 37.15268325805664 ] ], "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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[]
[]
[]
[ { "cartesian_site_positions": [ [ 5.837440967559815, 1.3396003246307373, 22.417686462402344 ], [ 9.094351768493652, 1.3304730653762817, 24.282705307006832 ], [ 2.5486841201782227, 1.3396003246307373, 20.430797576904297 ], [ 7.48181915283203, 2.366770029067993, 19.69586181640625 ], [ 0.9043059945106509, 2.366770029067993, 23.15262222290039 ], [ 4.045408248901368, 2.2877440452575684, 25.014589309692383 ], [ -2.5684070587158203, 5.944924354553223, 25.10711288452148 ], [ 0.7400721907615663, 6.073140621185303, 19.709199905395508 ], [ 4.0288286209106445, 6.073140621185303, 21.696086883544922 ], [ 5.673206806182862, 5.045970916748047, 18.974262237548828 ], [ -0.9043059945106507, 5.045970916748047, 22.431024551391598 ], [ 2.2543158531188965, 4.7563934326171875, 24.40047836303711 ], [ 5.837440967559815, 1.3396003246307373, 14.987149238586424 ], [ 9.12619686126709, 1.3396003246307373, 16.974037170410153 ], [ 2.5486841201782227, 1.3396003246307373, 13.000261306762694 ], [ 7.48181915283203, 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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 2, 1 ]
{ "shift": 0.082, "sites_coords": [ [ -0.55, 5.87, 26.29 ] ], "top": false }
26,738
oc20-is2re_all_val_ood_cat_data
-1.63318
[]
[]
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[ -8.083 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, 1 ]
{ "shift": 0.075, "sites_coords": [ [ 5.06, 11.82, 17.02 ] ], "top": false }
26,754
oc20-is2re_all_val_ood_cat_data
2.004519
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 2, 2 ]
{ "shift": 0.004, "sites_coords": [ [ 10.06, 4.5, 16.83 ] ], "top": true }
26,781
oc20-is2re_all_val_ood_cat_data
-0.817833
[]
[]
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[ -72.28487373 ]
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, 1 ]
{ "shift": 0.028, "sites_coords": [ [ 3.7, 6.54, 23.6 ] ], "top": false }
26,838
oc20-is2re_all_val_ood_cat_data
0.945587
[]
[]
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[ -319.91606427 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.161705493927002, 4.4097747802734375, 24.99416160583496 ] ], "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": [ [ 8.828896522521973, 0, 2.046011209487915 ], [ -1.982037901878357, 10.199505805969238, -4.350832939147949 ], [ 0, 0, 37.824462890625 ] ], "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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], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "In", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, -1 ]
{ "shift": 0.191, "sites_coords": [ [ 4.16, 4.41, 24.99 ] ], "top": true }
26,853
oc20-is2re_all_val_ood_cat_data
2.299477
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[]
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Ngas + star -> Nstar
[ 2, 0, 1 ]
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26,916
oc20-is2re_all_val_ood_cat_data
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null } ], "species_at_sites": [ "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.031, "sites_coords": [ [ 1.12, 7.09, 21.47 ] ], "top": true }
27,015
oc20-is2re_all_val_ood_cat_data
0.838932
[]
[]
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[ -682.62795531 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.107413291931152, 4.246890068054199, 19.31608200073242 ] ], "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": [ [ 9.4530611038208, 0, 0.7796753644943237 ], [ 2.2507288455963135, 9.570008277893066, 1.5593507289886475 ], [ 0, 0, 28.84798812866211 ] ], "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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7.059124469757081, 17.708106994628903 ], [ 8.323412895202637, 4.388545989990235, 19.67757225036621 ] ], "chemical_formula_anonymous": "A11B16", "chemical_formula_descriptive": "Cr48N33", "chemical_formula_reduced": "Cr16N11", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "N" ], "elements_ratios": [ 0.5925925925925926, 0.4074074074074074 ], "immutable_id": "oc20-699850", "lattice_vectors": [ [ 9.4530611038208, 0, 0.7796753644943237 ], [ 2.2507288455963135, 9.570008277893066, 1.5593507289886475 ], [ 0, 0, 28.84798812866211 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 81, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, -1 ]
{ "shift": 0.065, "sites_coords": [ [ 8.11, 4.25, 19.32 ] ], "top": true }
27,088
oc20-is2re_all_val_ood_cat_data
-2.910442
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[ "Zr" ], "concentration": [ 1 ], "mass": null, "name": "Zr", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "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", "Zr", "Zr", "Zr", "Zr", "N" ], "system_name": "Nstar" } ]
[]
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[]
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Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.234, "sites_coords": [ [ 2.23, 5.12, 23.25 ] ], "top": false }
27,097
oc20-is2re_all_val_ood_cat_data
-0.036247
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0.047, "sites_coords": [ [ 7.22, 6.69, 19.47 ] ], "top": true }
27,231
oc20-is2re_all_val_ood_cat_data
-2.063029
[]
[]
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[ -431.72606641 ]
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27.072725296020508 ], [ 0, 7.2183499336242685, 20.003297805786136 ], [ 0.0687383785843849, 2.3946888446807866, 23.275243759155277 ], [ 4.643252372741699, 2.0944976806640625, 20.262983322143555 ], [ 4.713307857513428, 6.87227487564087, 27.284358978271488 ], [ 12.019216537475586, 9.312847137451172, 20.4812068939209 ], [ 12.019216537475586, 4.5006141662597665, 23.7766056060791 ], [ 11.236152648925781, 1.0193829536437988, 26.15111541748047 ] ], "chemical_formula_anonymous": "AB32C40", "chemical_formula_descriptive": "Zr40Al32N1", "chemical_formula_reduced": "Al32NZr40", "dimension_types": [ 1, 1, 1 ], "elements": [ "Al", "N", "Zr" ], "elements_ratios": [ 0.4383561643835616, 0.0136986301369863, 0.547945205479452 ], "immutable_id": "oc20-820983", "lattice_vectors": [ [ 14.751928329467773, 0, 0 ], [ 0, 9.624466896057129, 3.7318482398986816 ], [ 0, 0, 41.29058837890625 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "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": [ "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", "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", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, -1, 2 ]
{ "shift": 0.046, "sites_coords": [ [ 11.47, 1.41, 27.07 ] ], "top": true }
27,309
oc20-is2re_all_val_ood_cat_data
0.236203
[]
[]
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[ -403.28812057 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.3121161460876465, 9.173802375793455, 17.8453483581543 ] ], "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": [ [ 9.921454429626465, 0, 0 ], [ 0, 15.892431259155273, -1.5602279901504517 ], [ 0, 0, 30.170551300048828 ] ], "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": [ [ 1.653575778007507, 13.141098976135252, 13.567730903625488 ], [ 1.6505889892578123, 4.757684230804443, 17.881261825561523 ], [ 1.653575778007507, 10.697547912597656, 12.048543930053711 ], [ 1.7046562433242796, 2.827883720397949, 16.644741058349613 ], [ -0.029730333015322685, 9.193516731262205, 15.8422269821167 ], [ 0, 1.221775412559509, 12.852241516113283 ], [ 0.023731524124741554, 14.929257392883299, 17.11787986755371 ], [ 0, 6.724440097808837, 14.324259757995607 ], [ 4.960727214813232, 13.141098976135252, 13.567730903625488 ], [ 4.944046974182129, 3.4717218875885005, 18.12725257873535 ], [ 4.960727214813232, 10.697547912597656, 12.048543930053711 ], [ 4.959357738494873, 2.835766315460205, 16.48134994506836 ], [ 3.4151673316955566, 9.212884902954102, 15.875982284545898 ], [ 3.3071513175964355, 1.221775412559509, 12.852241516113283 ], [ 3.3259952068328857, 14.953711509704588, 17.12459182739258 ], [ 3.3071513175964355, 6.724440097808837, 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11.05925464630127 ], [ 6.614302635192871, 12.681866645812987, 11.565814971923828 ], [ 6.614302635192871, 4.735650539398193, 16.11724662780762 ], [ 8.36000919342041, 10.693989753723145, 17.276737213134766 ], [ 8.267878532409668, 2.79621148109436, 14.000493049621582 ], [ 8.308917045593262, 13.13273239135742, 16.342117309570312 ], [ 8.267878532409668, 5.150003910064697, 13.176008224487305 ], [ 4.859957218170166, 9.908667564392088, 16.857358932495117 ] ], "chemical_formula_anonymous": "AB24C48", "chemical_formula_descriptive": "V24As48N1", "chemical_formula_reduced": "As48NV24", "dimension_types": [ 1, 1, 1 ], "elements": [ "As", "N", "V" ], "elements_ratios": [ 0.6575342465753424, 0.0136986301369863, 0.3287671232876712 ], "immutable_id": "oc20-701904", "lattice_vectors": [ [ 9.921454429626465, 0, 0 ], [ 0, 15.892431259155273, -1.5602279901504517 ], [ 0, 0, 30.170551300048828 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "As" ], "concentration": [ 1 ], "mass": null, "name": "As", "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": [ "V" ], "concentration": [ 1 ], "mass": null, "name": "V", "nattached": null, "original_name": null } ], "species_at_sites": [ "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "V", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, -2 ]
{ "shift": 0.106, "sites_coords": [ [ 4.31, 9.17, 17.85 ] ], "top": false }
27,314
oc20-is2re_all_val_ood_cat_data
1.945715
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[ -8.083 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, -1 ]
{ "shift": 0.154, "sites_coords": [ [ 2.49, 15.74, 17.36 ] ], "top": false }
27,326
oc20-is2re_all_val_ood_cat_data
-0.086868
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 5.75, 35.12, 14.69 ] ], "top": true }
27,330
oc20-is2re_all_val_ood_cat_data
1.951866
[]
[]
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1.5098057985305786 ], [ 0, 0, 34.172855377197266 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "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 } ], "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", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.153, "sites_coords": [ [ 4.92, 4.1, 23.49 ] ], "top": true }
27,353
oc20-is2re_all_val_ood_cat_data
2.14849
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 1, 0 ]
{ "shift": 0.152, "sites_coords": [ [ 1.41, 11.82, 22.26 ] ], "top": false }
27,377
oc20-is2re_all_val_ood_cat_data
1.242836
[]
[]
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], [ 1.584358215332031, 11.301734924316408, 15.162023544311523 ], [ 6.605811119079589, 9.396557807922363, 12.202293395996094 ], [ 9.116538047790527, 11.301734924316408, 11.475551605224611 ], [ 5.947821617126464, 4.402304649353027, 15.162023544311525 ], [ 8.458547592163086, 2.4971265792846684, 14.43528175354004 ], [ 8.458547592163086, 4.402304649353027, 11.475551605224611 ], [ 5.947821617126464, 2.4971265792846684, 12.202293395996094 ], [ 9.116538047790527, 9.396557807922363, 8.515821456909181 ], [ 6.605811119079589, 11.301734924316408, 9.24256229400635 ], [ 6.698690414428711, 9.259589195251465, 18.2263298034668 ], [ 9.02098274230957, 11.400174140930176, 17.240535736083984 ], [ 5.846188068389893, 4.528343677520752, 21.16852951049805 ], [ 8.458547592163086, 2.4971265792846684, 20.35474395751953 ], [ 8.458547592163086, 4.402304649353027, 17.395011901855472 ], [ 5.947821617126464, 2.4971265792846684, 18.121753692626953 ], [ 9.116538047790527, 9.396557807922363, 14.435282707214355 ], [ 6.605811119079589, 11.301734924316408, 15.162023544311523 ], [ 0.442112535238266, 9.75627326965332, 18.539659500122074 ] ], "chemical_formula_anonymous": "AB32C32D64", "chemical_formula_descriptive": "Si32Ni64P32N1", "chemical_formula_reduced": "NNi64P32Si32", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Ni", "P", "Si" ], "elements_ratios": [ 0.007751937984496124, 0.49612403100775193, 0.24806201550387597, 0.24806201550387597 ], "immutable_id": "oc20-1514565", "lattice_vectors": [ [ 10.042905807495117, 0, 0 ], [ 0, 13.798861503601074, -5.919461250305176 ], [ 0, 0, 35.51676559448242 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 129, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "P" ], "concentration": [ 1 ], "mass": null, "name": "P", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Si" ], "concentration": [ 1 ], "mass": null, "name": "Si", "nattached": null, "original_name": null } ], "species_at_sites": [ "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 1, 1 ]
{ "shift": 0, "sites_coords": [ [ 0.46, 9.67, 19.44 ] ], "top": true }
27,443
oc20-is2re_all_val_ood_cat_data
-0.515726
[]
[]
[ { "cartesian_site_positions": [ [ -0.00070709, 6.90893791, 13.63295239 ], [ 0.00034509, 2.9919329, 16.12052734 ], [ 0, 6.90631896, 10.913758 ], [ 0, 3.04708666, 13.58513517 ], [ 0, 6.90631896, 8.24238069 ], [ 0, 3.04708666, 10.91375786 ], [ 2.67200826, 6.90863326, 13.63344572 ], [ 2.67215964, 2.9917279, 16.12073112 ], [ 2.6713773, 6.90631896, 10.913758 ], [ 2.6713773, 3.04708666, 13.58513517 ], [ 2.6713773, 6.90631896, 8.24238069 ], [ 2.6713773, 3.04708666, 10.91375786 ], [ 5.34271894, 6.90854797, 13.63309587 ], [ 5.34167574, 2.99162308, 16.12082704 ], [ 5.34275469, 6.90631896, 10.913758 ], [ 5.34275469, 3.04708666, 13.58513517 ], [ 5.34275469, 6.90631896, 8.24238069 ], [ 5.34275469, 3.04708666, 10.91375786 ], [ 1.33699259, 4.85707857, 14.97128113 ], [ 1.33567266, 1.15091199, 17.56764041 ], [ 1.33568869, 4.97670281, 12.24944658 ], [ 1.33568869, 1.11747051, 14.92082375 ], [ 1.33568869, 4.97670281, 9.57806928 ], [ 1.33568869, 1.11747051, 12.24944645 ], [ 4.00637269, 4.85700223, 14.97121969 ], [ 4.00701783, 1.15061768, 17.56804729 ], [ 4.00706599, 4.97670281, 12.24944658 ], [ 4.00706599, 1.11747051, 14.92082375 ], [ 4.00706599, 4.97670281, 9.57806928 ], [ 4.00706599, 1.11747051, 12.24944645 ], [ 6.67774431, 4.85696179, 14.97140441 ], [ 6.67848409, 1.15111846, 17.56766445 ], [ 6.6784433, 4.97670281, 12.24944658 ], [ 6.6784433, 1.11747051, 14.92082375 ], [ 6.6784433, 4.97670281, 9.57806928 ], [ 6.6784433, 1.11747051, 12.24944645 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Cr18Pt18", "chemical_formula_reduced": "CrPt", "dimension_types": [ 1, 1, 0 ], "elements": [ "Cr", "Pt" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-147509", "lattice_vectors": [ [ 8.01413199, 0, 0 ], [ 0, 7.7184646, -2.67137733 ], [ 0, 0, 29.38515063 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ], "system_name": "star" } ]
[ -244.29255551 ]
[]
[]
[ { "cartesian_site_positions": [ [ 1.3356887102127075, 6.9063191413879395, 15.205609321594238 ] ], "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": [ [ 8.014131546020508, 0, 0 ], [ 0, 7.718464374542236, -2.671377420425415 ], [ 0, 0, 29.385150909423828 ] ], "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": [ [ -0.08442319184541702, 6.905523300170898, 13.65122985839844 ], [ -0.020848844200372696, 2.976835727691651, 16.129932403564453 ], [ 0, 6.9063191413879395, 10.913758277893068 ], [ 0, 3.047086715698242, 13.585135459899902 ], [ 0, 6.9063191413879395, 8.24238109588623 ], [ 0, 3.047086715698242, 10.913758277893066 ], [ 2.7540457248687744, 6.905414581298829, 13.651280403137207 ], [ 2.6927816867828374, 2.976738929748535, 16.12991714477539 ], [ 2.671377420425415, 6.9063191413879395, 10.913758277893068 ], [ 2.671377420425415, 3.047086715698242, 13.585135459899902 ], [ 2.671377420425415, 6.9063191413879395, 8.24238109588623 ], [ 2.671377420425415, 3.047086715698242, 10.913758277893066 ], [ 5.341785430908203, 6.929757118225098, 13.673235893249513 ], [ 5.341985702514648, 2.980487108230591, 16.140193939208984 ], [ 5.34275484085083, 6.9063191413879395, 10.913758277893068 ], [ 5.34275484085083, 3.047086715698242, 13.585135459899902 ], [ 5.34275484085083, 6.9063191413879395, 8.24238109588623 ], [ 5.34275484085083, 3.047086715698242, 10.913758277893066 ], [ 1.335333228111267, 4.824440002441406, 15.064957618713379 ], [ 1.3360120058059692, 1.3726049661636353, 17.619205474853516 ], [ 1.3356887102127075, 4.976702690124512, 12.249446868896486 ], [ 1.3356887102127075, 1.1174705028533938, 14.92082405090332 ], [ 1.3356887102127075, 4.976702690124512, 9.57806968688965 ], [ 1.3356887102127075, 1.1174705028533938, 12.249446868896486 ], [ 4.026576995849609, 4.83316707611084, 14.975055694580078 ], [ 4.028336524963379, 1.2442531585693362, 17.591957092285156 ], [ 4.007065773010254, 4.976702690124512, 12.249446868896486 ], [ 4.007065773010254, 1.1174705028533938, 14.92082405090332 ], [ 4.007065773010254, 4.976702690124512, 9.57806968688965 ], [ 4.007065773010254, 1.1174705028533938, 12.249446868896486 ], [ 6.658432483673096, 4.832605361938477, 14.975196838378908 ], [ 6.65755033493042, 1.2447282075881958, 17.59183120727539 ], [ 6.678443431854248, 4.976702690124512, 12.249446868896486 ], [ 6.678443431854248, 1.1174705028533938, 14.92082405090332 ], [ 6.678443431854248, 4.976702690124512, 9.57806968688965 ], [ 6.678443431854248, 1.1174705028533938, 12.249446868896486 ], [ 1.3347243070602417, 6.949885845184326, 14.836888313293459 ] ], "chemical_formula_anonymous": "AB18C18", "chemical_formula_descriptive": "Cr18Pt18N1", "chemical_formula_reduced": "Cr18NPt18", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "N", "Pt" ], "elements_ratios": [ 0.4864864864864865, 0.02702702702702703, 0.4864864864864865 ], "immutable_id": "oc20-2387944", "lattice_vectors": [ [ 8.014131546020508, 0, 0 ], [ 0, 7.718464374542236, -2.671377420425415 ], [ 0, 0, 29.385150909423828 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 37, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "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": [ "Pt" ], "concentration": [ 1 ], "mass": null, "name": "Pt", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 1.34, 6.91, 15.21 ] ], "top": false }
27,489
oc20-is2re_all_val_ood_cat_data
-1.134157
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.187, "sites_coords": [ [ 1.19, 0.57, 24.03 ] ], "top": false }
27,490
oc20-is2re_all_val_ood_cat_data
1.834732
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[ { "cartesian_site_positions": [ [ 2.12351015, 3.99610017, 18.24342141 ], [ 6.37053046, 0.75777755, 20.99122928 ], [ 2.14749996, 7.9319091, 22.50480656 ], [ 6.37053046, 7.2344228, 15.49561354 ], [ 6.5395121, 3.71263616, 18.17053467 ], [ 2.29249179, 0.47431354, 20.91834254 ], [ 6.52158619, 7.47484053, 22.62226294 ], [ 2.29249179, 6.95095879, 15.4227268 ], [ 0.02719681, 4.09166986, 22.07255084 ], [ 4.24702031, 3.41457339, 14.79833888 ], [ 0, 0.17625076, 17.54614675 ], [ 4.24702031, 7.30056054, 19.37801866 ], [ 8.32505899, 7.27479105, 19.08647063 ], [ 4.09830325, 4.15042505, 21.83854622 ], [ 8.32505899, 3.3888039, 14.50679085 ], [ 4.07803868, 0.15048128, 17.25459872 ], [ 3.23319116, 4.94528341, 16.34111928 ], [ 7.48021147, 1.70696079, 19.08892715 ], [ 3.30939876, 8.88002001, 20.89625167 ], [ 7.40364678, 5.5139195, 23.61725824 ], [ 7.38435962, 8.5074383, 17.25705524 ], [ 3.13733931, 5.26911568, 20.0048631 ], [ 7.32303893, 2.12165137, 22.75216589 ], [ 3.13733931, 1.38312853, 15.42518333 ], [ 6.37053046, 3.08381091, 15.86247927 ], [ 2.12351015, 10.20812068, 17.69435118 ], [ 6.37053046, 6.96979806, 20.44215905 ], [ 2.17244908, 3.64654019, 23.15210555 ], [ 0, 5.09989088, 18.09030353 ], [ 4.24702031, 1.86156826, 20.83811139 ], [ 0.04692635, 8.76967155, 22.79680736 ], [ 4.24702031, 8.33821351, 15.34249566 ], [ 5.34985749, 5.91364913, 17.48234949 ], [ 1.10283718, 2.67532651, 20.23015736 ], [ 5.32698788, 9.81602997, 22.1679787 ], [ 1.10283718, 9.15197176, 14.73454162 ], [ 1.02067297, 2.35149424, 16.56641353 ], [ 5.26769328, 9.47580402, 18.39828544 ], [ 1.02067297, 6.23748139, 21.14609331 ], [ 5.60643605, 3.72513081, 23.8704868 ], [ 0, 5.74546806, 15.57959752 ], [ 4.24702031, 2.50714544, 18.32740538 ], [ -0.02531275, 9.60881545, 20.39328111 ], [ 4.16588549, 6.52769541, 23.15607924 ], [ 2.12351015, 7.62581196, 17.92259718 ], [ 6.37053046, 4.38748934, 20.67040505 ], [ 2.1449932, 1.16012478, 23.37300684 ], [ 6.37053046, 0.50150219, 16.09072527 ] ], "chemical_formula_anonymous": "ABC", "chemical_formula_descriptive": "Ni16S16Sb16", "chemical_formula_reduced": "NiSSb", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ni", "S", "Sb" ], "elements_ratios": [ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ], "immutable_id": "oc20-117392", "lattice_vectors": [ [ 8.49404062, 0, 0 ], [ 0, 10.3626324, -0.91593596 ], [ 0, 0, 39.38524608 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ], "system_name": "star" } ]
[ -205.81360295 ]
[]
[]
[ { "cartesian_site_positions": [ [ 7.986879348754883, 7.292464256286621, 23.17881584167481 ] ], "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": [ [ 8.494040489196777, 0, 0 ], [ 0, 10.362632751464844, -0.9159359335899353 ], [ 0, 0, 39.38524627685547 ] ], "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": [ [ 2.1235101222991943, 3.9961001873016357, 18.24342155456543 ], [ 6.370530605316162, 0.7577775716781615, 20.991230010986328 ], [ 2.1377334594726567, 7.958472728729248, 22.478822708129883 ], [ 6.370530605316162, 7.234422683715819, 15.495613098144533 ], [ 6.5395121574401855, 3.712636232376098, 18.170534133911136 ], [ 2.2924916744232178, 0.4743135273456573, 20.918342590332035 ], [ 6.544732093811035, 7.641210079193114, 22.645166397094727 ], [ 2.2924916744232178, 6.950958728790282, 15.422726631164553 ], [ -0.02668997459113598, 4.010726928710937, 22.13920402526856 ], [ 4.247020244598389, 3.4145734310150146, 14.798338890075685 ], [ 0, 0.17625075578689572, 17.546146392822266 ], [ 4.247020244598389, 7.300560474395751, 19.378019332885746 ], [ 8.325058937072754, 7.274791240692138, 19.08647155761719 ], [ 4.051784515380859, 4.187026500701904, 21.821691513061523 ], [ 8.325058937072754, 3.388803958892822, 14.506791114807129 ], [ 4.078038692474365, 0.15048128366470337, 17.25459861755371 ], [ 3.233191251754761, 4.94528341293335, 16.34111976623535 ], [ 7.48021125793457, 1.7069607973098753, 19.088926315307617 ], [ 3.302229881286621, 8.881508827209473, 20.869626998901367 ], [ 7.574214458465576, 4.9799652099609375, 24.009164810180668 ], [ 7.384359836578369, 8.507438659667969, 17.257055282592773 ], [ 3.1373393535614014, 5.269115447998047, 20.004863739013675 ], [ 7.195472717285156, 2.0525591373443604, 22.777259826660156 ], [ 3.1373393535614014, 1.383128523826599, 15.425183296203615 ], [ 6.370530605316162, 3.083810806274414, 15.862479209899902 ], [ 2.1235101222991943, 10.208120346069336, 17.694351196289062 ], [ 6.370530605316162, 6.9697980880737305, 20.442159652709964 ], [ 2.0862364768981934, 3.74705958366394, 23.135839462280273 ], [ 0, 5.09989070892334, 18.090303421020508 ], [ 4.247020244598389, 1.861568212509155, 20.838111877441406 ], [ 0.0911935493350029, 8.937826156616211, 22.756084442138675 ], [ 4.247020244598389, 8.338213920593262, 15.342495918273928 ], [ 5.349857330322266, 5.913649082183838, 17.482349395751957 ], [ 1.1028372049331665, 2.675326585769653, 20.230157852172855 ], [ 5.348955154418945, 9.82841682434082, 22.084087371826172 ], [ 1.1028372049331665, 9.1519718170166, 14.734541893005371 ], [ 1.0206729173660278, 2.351494312286377, 16.56641387939453 ], [ 5.267693042755127, 9.475804328918455, 18.39828491210938 ], [ 1.0206729173660278, 6.2374815940856925, 21.146093368530277 ], [ 5.152047157287598, 3.121556282043457, 23.863983154296875 ], [ 0, 5.7454681396484375, 15.579597473144533 ], [ 4.247020244598389, 2.507145404815674, 18.327405929565433 ], [ 0.007056593894958497, 9.633184432983398, 20.347486495971683 ], [ 4.1039581298828125, 6.494401454925536, 23.126165390014652 ], [ 2.1235101222991943, 7.62581205368042, 17.92259788513184 ], [ 6.370530605316162, 4.387489318847656, 20.670404434204105 ], [ 2.596269369125366, 1.2709451913833618, 23.432201385498047 ], [ 6.370530605316162, 0.5015021562576294, 16.09072494506836 ], [ 7.004429817199708, 6.405032157897949, 23.869689941406254 ] ], "chemical_formula_anonymous": "AB16C16D16", "chemical_formula_descriptive": "Ni16S16Sb16N1", "chemical_formula_reduced": "NNi16S16Sb16", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Ni", "S", "Sb" ], "elements_ratios": [ 0.02040816326530612, 0.32653061224489793, 0.32653061224489793, 0.32653061224489793 ], "immutable_id": "oc20-1348612", "lattice_vectors": [ [ 8.494040489196777, 0, 0 ], [ 0, 10.362632751464844, -0.9159359335899353 ], [ 0, 0, 39.38524627685547 ] ], "nelements": 4, "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": [ "Ni" ], "concentration": [ 1 ], "mass": null, "name": "Ni", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Sb" ], "concentration": [ 1 ], "mass": null, "name": "Sb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.215, "sites_coords": [ [ 7.99, 7.29, 23.18 ] ], "top": false }
27,513
oc20-is2re_all_val_ood_cat_data
2.992239
[]
[]
[ { "cartesian_site_positions": [ [ 3.43954756, 0.42915696, 16.36756766 ], [ 1.45892704, 0, 12.06037495 ], [ 8.08159484, 0.42915696, 16.75043698 ], [ 6.10096754, 0, 12.443244 ], [ 3.25608121, 15.29889465, 18.64758829 ], [ 3.44837291, 11.50164717, 16.2719346 ], [ 0.98904119, 7.99394331, 17.60033664 ], [ 1.22190981, 3.88669941, 14.91419978 ], [ 5.87991798, 15.40014456, 15.12332726 ], [ 1.45892703, 11.50164717, 12.06037488 ], [ 3.66942254, 7.6453156, 13.59185121 ], [ 3.89047208, 3.74681821, 10.91176788 ], [ 7.89812297, 15.29887991, 19.03044308 ], [ 8.09041341, 11.50164717, 16.65480365 ], [ 5.6311091, 7.99397165, 17.98311135 ], [ 5.86393655, 3.88670171, 15.29706473 ], [ 10.52195848, 15.40014456, 15.5061963 ], [ 6.10096753, 11.50164717, 12.44324393 ], [ 8.31146304, 7.6453156, 13.97472025 ], [ 8.53251258, 3.74681821, 11.29463692 ], [ 1.0243108, 1.87267157, 17.40366182 ], [ 3.22781859, 9.6891838, 18.84381253 ], [ 3.46635325, 5.93399664, 16.03219837 ], [ 3.44837298, 17.23514869, 16.27193442 ], [ 5.64411158, 13.44239863, 18.0897807 ], [ 3.66942247, 1.91181408, 13.59185111 ], [ 1.23787743, 9.57348138, 14.74045824 ], [ 1.45892701, 5.75902672, 12.0603751 ], [ 6.1009675, 17.23514869, 12.44324402 ], [ 3.66942246, 13.38793605, 13.59185127 ], [ 5.66635215, 1.87267808, 17.78653564 ], [ 7.86984271, 9.68922209, 19.22671777 ], [ 8.10839793, 5.93399913, 16.41507021 ], [ 8.09041348, 17.23514869, 16.65480346 ], [ 10.28610585, 13.44239863, 18.47264479 ], [ 8.31146297, 1.91181408, 13.97472015 ], [ 5.87991793, 9.57348138, 15.12332728 ], [ 6.10096751, 5.75902672, 12.44324414 ], [ 10.743008, 17.23514869, 12.82611307 ], [ 8.31146296, 13.38793605, 13.97472032 ] ], "chemical_formula_anonymous": "AB4C5", "chemical_formula_descriptive": "In4Pb16Te20", "chemical_formula_reduced": "InPb4Te5", "dimension_types": [ 1, 1, 0 ], "elements": [ "In", "Pb", "Te" ], "elements_ratios": [ 0.1, 0.4, 0.5 ], "immutable_id": "oc20-672872", "lattice_vectors": [ [ 9.284081, 0, 0.76573809 ], [ 2.21049548, 19.14696277, 1.53147619 ], [ 0, 0, 28.3323095 ] ], "nelements": 3, "nperiodic_dimensions": 2, "nsites": 40, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "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": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "In", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ], "system_name": "star" } ]
[ -124.73757226 ]
[]
[]
[ { "cartesian_site_positions": [ [ 8.04107093811035, 3.7090244293212895, 17.253053665161136 ] ], "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": [ [ 9.28408145904541, 0, 0.7657380700111389 ], [ 2.2104954719543457, 19.146963119506836, 1.5314761400222778 ], [ 0, 0, 28.33230972290039 ] ], "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": [ [ 3.4330642223358154, 0.4362746477127075, 16.263412475585938 ], [ 1.458927035331726, 0, 12.060375213623047 ], [ 8.076033592224121, 0.24221692979335788, 16.685691833496097 ], [ 6.100967407226562, 0, 12.443243980407715 ], [ 3.253068685531616, 15.315065383911133, 18.672525405883793 ], [ 3.4483728408813477, 11.501646995544434, 16.271934509277347 ], [ 1.1034365892410278, 8.025482177734375, 17.863800048828125 ], [ 0.9437018632888793, 3.786872386932373, 15.099201202392578 ], [ 5.879918098449706, 15.400144577026367, 15.123327255249025 ], [ 1.458927035331726, 11.501646995544434, 12.060375213623049 ], [ 3.669422626495361, 7.645315647125245, 13.591851234436037 ], [ 3.8904721736907955, 3.7468183040618896, 10.911767959594728 ], [ 7.889214038848877, 15.322612762451174, 19.056524276733402 ], [ 8.090413093566895, 11.501646995544434, 16.65480422973633 ], [ 5.415112018585205, 7.9709744453430185, 18.313194274902347 ], [ 6.067504882812499, 3.7769479751586914, 15.497351646423342 ], [ 10.521958351135256, 15.400144577026367, 15.506196022033691 ], [ 6.1009674072265625, 11.501646995544434, 12.443243980407715 ], [ 8.311463356018066, 7.645315647125245, 13.974720001220705 ], [ 8.532512664794922, 3.7468183040618896, 11.294636726379396 ], [ 1.0461422204971313, 1.6006169319152834, 17.465023040771484 ], [ 3.196447372436523, 9.975653648376467, 18.97096061706543 ], [ 3.473426580429077, 5.997792720794679, 16.071365356445312 ], [ 3.4483730792999263, 17.235149383544922, 16.271934509277347 ], [ 5.640315055847167, 13.476247787475586, 18.08428192138672 ], [ 3.6694223880767827, 1.9118140935897827, 13.591851234436035 ], [ 1.2378774881362915, 9.573481559753418, 14.740458488464357 ], [ 1.458927035331726, 5.759026527404785, 12.060375213623047 ], [ 6.100967407226562, 17.235149383544922, 12.443243980407715 ], [ 3.6694223880767822, 13.387935638427736, 13.591851234436035 ], [ 5.600363731384277, 1.6018002033233643, 17.830764770507816 ], [ 7.84468126296997, 9.694886207580566, 19.211914062500004 ], [ 8.032109260559082, 6.529753684997559, 16.719444274902344 ], [ 8.090413093566895, 17.235149383544922, 16.65480422973633 ], [ 10.272343635559082, 13.476165771484377, 18.480293273925785 ], [ 8.311463356018065, 1.9118140935897827, 13.974720001220705 ], [ 5.879918098449707, 9.573481559753418, 15.123327255249025 ], [ 6.100967407226561, 5.759026527404785, 12.443243980407717 ], [ 10.74300765991211, 17.235149383544922, 12.826112747192383 ], [ 8.311463356018066, 13.387935638427736, 13.974720001220703 ], [ 8.076337814331053, 4.531466007232666, 16.43811798095703 ] ], "chemical_formula_anonymous": "AB4C16D20", "chemical_formula_descriptive": "In4Pb16Te20N1", "chemical_formula_reduced": "In4NPb16Te20", "dimension_types": [ 1, 1, 1 ], "elements": [ "In", "N", "Pb", "Te" ], "elements_ratios": [ 0.0975609756097561, 0.024390243902439025, 0.3902439024390244, 0.4878048780487805 ], "immutable_id": "oc20-672872", "lattice_vectors": [ [ 9.28408145904541, 0, 0.7657380700111389 ], [ 2.2104954719543457, 19.146963119506836, 1.5314761400222778 ], [ 0, 0, 28.33230972290039 ] ], "nelements": 4, "nperiodic_dimensions": 3, "nsites": 41, "species": [ { "attached": null, "chemical_symbols": [ "In" ], "concentration": [ 1 ], "mass": null, "name": "In", "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": [ "Pb" ], "concentration": [ 1 ], "mass": null, "name": "Pb", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Te" ], "concentration": [ 1 ], "mass": null, "name": "Te", "nattached": null, "original_name": null } ], "species_at_sites": [ "In", "In", "In", "In", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Pb", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.449, "sites_coords": [ [ 8.04, 3.71, 17.25 ] ], "top": true }
27,607
oc20-is2re_all_val_ood_cat_data
4.147897
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[]
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[ -139.63277308 ]
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[]
[ { "cartesian_site_positions": [ [ 6.7819132804870605, 2.7762444019317627, 19.724935531616207 ] ], "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": [ [ 8.482982635498047, 0, 0 ], [ 0, 16.34646987915039, -1.316035270690918 ], [ 0, 0, 33.815269470214844 ] ], "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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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 2 ]
{ "shift": 0.023, "sites_coords": [ [ 6.78, 2.78, 19.72 ] ], "top": false }
27,646
oc20-is2re_all_val_ood_cat_data
0.981601
[]
[]
[ { "cartesian_site_positions": [ [ -0.00003041, 1.16619984, 22.77101819 ], [ 0, 4.02704765, 20.04323891 ], [ 0.00015832, 6.90690872, 22.95044382 ], [ 2.01625291, 8.30591403, 24.32105535 ], [ 2.01625259, 2.60134175, 18.61753295 ], [ 2.01625259, 5.45275348, 21.46894485 ], [ 2.01625299, 2.62400012, 21.5203481 ], [ 2.01625315, 5.50834668, 24.17697094 ], [ 2.01625259, 8.30416529, 21.46894479 ], [ 0, 1.17563584, 17.19182732 ], [ 0, 4.02704765, 14.34041562 ], [ 0, 6.87845938, 17.19182718 ], [ 2.01625259, 8.30416529, 18.61753315 ], [ 2.01625259, 2.60134175, 12.91470966 ], [ 2.01625259, 5.45275348, 15.76612122 ], [ 2.01625259, 2.60134175, 15.7661213 ], [ 2.01625259, 5.45275348, 18.6175332 ], [ 2.01625259, 8.30416529, 15.7661215 ], [ 4.03253542, 1.16619966, 22.77101916 ], [ 4.03250518, 4.02704765, 20.04323891 ], [ 4.03234686, 6.90690897, 22.95044322 ], [ 6.04875737, 8.30568546, 24.32118856 ], [ 6.04875777, 2.60134175, 18.61753295 ], [ 6.04875777, 5.45275348, 21.46894485 ], [ 6.04875729, 2.62408703, 21.52028195 ], [ 6.04875729, 5.50854035, 24.17703789 ], [ 6.04875777, 8.30416529, 21.46894479 ], [ 4.03250518, 1.17563584, 17.19182732 ], [ 4.03250518, 4.02704765, 14.34041562 ], [ 4.03250518, 6.87845938, 17.19182718 ], [ 6.04875777, 8.30416529, 18.61753315 ], [ 6.04875777, 2.60134175, 12.91470966 ], [ 6.04875777, 5.45275348, 15.76612122 ], [ 6.04875777, 2.60134175, 15.7661213 ], [ 6.04875777, 5.45275348, 18.6175332 ], [ 6.04875777, 8.30416529, 15.7661215 ], [ 0, 1.17563584, 20.04323897 ], [ -0.00005355, 3.99602153, 22.97146317 ], [ 0, 6.87845938, 20.04323883 ], [ 0, 1.17563584, 14.34041534 ], [ 0, 4.02704765, 17.19182727 ], [ 0, 6.87845938, 14.34041554 ], [ 4.03250518, 1.17563584, 20.04323897 ], [ 4.03255873, 3.9960217, 22.97146323 ], [ 4.03250518, 6.87845938, 20.04323883 ], [ 4.03250518, 1.17563584, 14.34041534 ], [ 4.03250518, 4.02704765, 17.19182727 ], [ 4.03250518, 6.87845938, 14.34041554 ] ], "chemical_formula_anonymous": "AB3", "chemical_formula_descriptive": "Au12Pd36", "chemical_formula_reduced": "AuPd3", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Pd" ], "elements_ratios": [ 0.25, 0.75 ], "immutable_id": "oc20-4612", "lattice_vectors": [ [ 8.06501036, 0, 0 ], [ 0, 8.55423527, 2.85141176 ], [ 0, 0, 34.2169411 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 48, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Pd" ], "concentration": [ 1 ], "mass": null, "name": "Pd", "nattached": null, "original_name": null } ], "species_at_sites": [ "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", "Pd", "Pd", "Pd", "Pd", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au" ], "system_name": "star" } ]
[ -189.28166774 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 5.430817127227782, 24.415943145751953 ] ], "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": [ [ 8.065010070800781, 0, 0 ], [ 0, 8.554235458374023, 2.851411819458008 ], [ 0, 0, 34.216941833496094 ] ], "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": [ [ 0.000040889601223170764, 1.086916208267212, 22.74888801574707 ], [ 0, 4.027047634124756, 20.043239593505856 ], [ 0.000018791473848978058, 6.926566123962402, 22.957033157348633 ], [ 2.077486753463745, 8.32613468170166, 24.326496124267575 ], [ 2.0162525177001953, 2.601341724395752, 18.61753273010254 ], [ 2.0162525177001953, 5.452753543853759, 21.468944549560547 ], [ 2.0308921337127686, 2.617889404296875, 21.513261795043945 ], [ 1.9766361713409424, 5.510053634643555, 24.298873901367184 ], [ 2.0162525177001953, 8.30416488647461, 21.468944549560547 ], [ 0, 1.1756358146667478, 17.19182777404785 ], [ 0, 4.027047634124756, 14.340415954589842 ], [ 0, 6.878459453582764, 17.19182777404785 ], [ 2.0162525177001953, 8.30416488647461, 18.61753273010254 ], [ 2.0162525177001953, 2.601341724395752, 12.91471004486084 ], [ 2.0162525177001953, 5.452753543853759, 15.76612091064453 ], [ 2.0162525177001953, 2.601341724395752, 15.766120910644531 ], [ 2.0162525177001953, 5.452753543853759, 18.617532730102536 ], [ 2.0162525177001953, 8.30416488647461, 15.766121864318846 ], [ 4.032467842102051, 1.2312064170837402, 22.808626174926758 ], [ 4.032505035400391, 4.027047634124756, 20.043239593505856 ], [ 4.032502174377441, 6.871453285217284, 22.981580734252926 ], [ 5.987558841705322, 8.326138496398926, 24.326505661010742 ], [ 6.048757553100586, 2.601341724395752, 18.61753273010254 ], [ 6.048757553100586, 5.452753543853759, 21.468944549560547 ], [ 6.034112453460694, 2.61788535118103, 21.513296127319336 ], [ 6.088404178619386, 5.509913921356201, 24.298723220825195 ], [ 6.048757553100586, 8.30416488647461, 21.468944549560547 ], [ 4.032505035400391, 1.1756358146667478, 17.19182777404785 ], [ 4.032505035400391, 4.027047634124756, 14.340415954589842 ], [ 4.032505035400391, 6.878459453582764, 17.19182777404785 ], [ 6.048757553100586, 8.30416488647461, 18.61753273010254 ], [ 6.048757553100586, 2.601341724395752, 12.91471004486084 ], [ 6.048757553100586, 5.452753543853759, 15.76612091064453 ], [ 6.048757553100586, 2.601341724395752, 15.766120910644531 ], [ 6.048757553100586, 5.452753543853759, 18.617532730102536 ], [ 6.048757553100586, 8.30416488647461, 15.766121864318846 ], [ 0, 1.1756358146667478, 20.043239593505856 ], [ 0.000028711436243611388, 3.7986941337585445, 22.99765396118164 ], [ 0, 6.878459453582764, 20.04323959350586 ], [ 0, 1.1756358146667478, 14.340415000915526 ], [ 0, 4.027047634124756, 17.19182777404785 ], [ 0, 6.878459453582764, 14.340415954589844 ], [ 4.032505035400391, 1.1756358146667478, 20.043239593505856 ], [ 4.032476425170898, 4.036547660827637, 23.009429931640625 ], [ 4.032505035400391, 6.878459453582764, 20.04323959350586 ], [ 4.032505035400391, 1.1756358146667478, 14.340415000915526 ], [ 4.032505035400391, 4.027047634124756, 17.19182777404785 ], [ 4.032505035400391, 6.878459453582764, 14.340415954589844 ], [ 0.000022420728782890365, 5.474672794342041, 24.272947311401367 ] ], "chemical_formula_anonymous": "AB12C36", "chemical_formula_descriptive": "Pd36Au12N1", "chemical_formula_reduced": "Au12NPd36", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "N", "Pd" ], "elements_ratios": [ 0.24489795918367346, 0.02040816326530612, 0.7346938775510204 ], "immutable_id": "oc20-1749035", "lattice_vectors": [ [ 8.065010070800781, 0, 0 ], [ 0, 8.554235458374023, 2.851411819458008 ], [ 0, 0, 34.216941833496094 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 49, "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": [ "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", "Pd", "Pd", "Pd", "Pd", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 0, 5.43, 24.42 ] ], "top": false }
27,692
oc20-is2re_all_val_ood_cat_data
1.562951
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[]
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[ -15.53001326 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0, 3.96733021736145, 23.15741539001465 ] ], "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": [ [ 11.286301612854004, 0, 0 ], [ 0, 9.200017929077148, 1.7659443616867065 ], [ 0, 0, 37.471885681152344 ] ], "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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[ { "cartesian_site_positions": [ [ 2.4386026859283447, 5.988735675811767, 21.92122459411621 ], [ 2.821575403213501, 1.5879237651824951, 16.252836227416992 ], [ 0, 5.312089920043945, 17.85952377319336 ], [ -0.002517296699807048, 0.2762991786003113, 21.635534286499023 ], [ 8.851676940917969, 5.989158630371094, 21.92141342163086 ], [ 8.464725494384766, 1.5879237651824951, 16.252836227416992 ], [ 5.643150806427002, 5.312089920043945, 17.85952377319336 ], [ 5.645293235778809, 0.515478789806366, 21.52714729309082 ], [ 2.821575403213501, 5.018595218658447, 15.799394607543945 ], [ 2.821575403213501, 0.41858628392219543, 19.60040855407715 ], [ 2.8511309623718257, 2.3445823192596436, 22.424959182739258 ], [ 2.821575403213501, 7.279956340789795, 18.536108016967773 ], [ 3.013807773590088, 8.028230667114256, 24.890926361083984 ], [ 2.821575403213501, 3.7210702896118164, 19.174190521240234 ], [ 0.000058575904404278845, 3.568365573883056, 21.617488861083984 ], [ 0, 8.820075035095215, 17.342195510864258 ], [ 0.0038482900708913807, 6.403574466705321, 25.21620559692383 ], [ 0, 1.881418228149414, 18.312963485717773 ], [ 0, 3.178943157196045, 14.938167572021484 ], [ 0, 7.778952121734619, 20.505125045776367 ], [ 8.464725494384766, 5.018595218658447, 15.799394607543945 ], [ 8.464725494384766, 0.41858628392219543, 19.60040855407715 ], [ 8.437751770019531, 2.346498966217041, 22.431203842163086 ], [ 8.464725494384766, 7.279956340789795, 18.536108016967773 ], [ 8.27956771850586, 8.021794319152832, 24.898269653320312 ], [ 8.464725494384766, 3.7210702896118164, 19.174190521240234 ], [ 5.650124549865723, 4.051167964935303, 21.377342224121097 ], [ 5.643150806427002, 8.820075035095215, 17.342195510864258 ], [ 5.65251922607422, 6.230982303619384, 23.946287155151367 ], [ 5.643150806427002, 1.881418228149414, 18.312963485717773 ], [ 5.643150806427002, 3.178943157196045, 14.938167572021484 ], [ 5.643150806427002, 7.778952121734619, 20.505125045776367 ], [ 0.0030292433220893145, 5.924497604370116, 21.931961059570312 ] ], "chemical_formula_anonymous": "AB8C24", "chemical_formula_descriptive": "Sr8Hg24N1", "chemical_formula_reduced": "Hg24NSr8", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "N", "Sr" ], "elements_ratios": [ 0.7272727272727273, 0.030303030303030304, 0.24242424242424243 ], "immutable_id": "oc20-1040127", "lattice_vectors": [ [ 11.286301612854004, 0, 0 ], [ 0, 9.200017929077148, 1.7659443616867065 ], [ 0, 0, 37.471885681152344 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 33, "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", "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
[ 0, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 0, 3.97, 23.16 ] ], "top": true }
27,701
oc20-is2re_all_val_ood_cat_data
0.216177
[]
[]
[ { "cartesian_site_positions": [ [ 1.06545371, 5.4596271, 18.33911682 ], [ 3.76244135, 3.88750618, 22.41933431 ], [ 6.54897779, 4.83566978, 20.58489705 ], [ 0.88990515, 4.04988825, 21.51019372 ], [ 3.8072157, 5.14764838, 19.4620071 ], [ 6.79714751, 3.67785725, 23.35038964 ], [ 1.43075214, 7.33149929, 12.69424824 ], [ 3.98986492, 6.08358454, 16.63957264 ], [ 6.91427619, 6.70754186, 14.9400288 ], [ 1.24810291, 6.39556314, 15.5166827 ], [ 4.17251412, 7.01952057, 13.81713852 ], [ 6.73162699, 5.77160582, 17.76246293 ], [ 8.51730351, 1.87361225, 23.25529263 ], [ 2.76477763, 2.8059307, 20.28889183 ], [ 5.68918892, 3.42988814, 18.58934766 ], [ 7.34618962, 0.40788615, 20.33108011 ], [ 1.86266555, 1.03184347, 18.08529989 ], [ 6.82490466, 10.74185171, 23.1337211 ], [ 3.01082193, 8.44520138, 22.5756607 ], [ 5.75176595, 9.26345341, 20.83871398 ], [ 8.67617714, 9.88741073, 19.13917014 ], [ 1.92524258, 6.86540874, 20.33466621 ], [ 4.84965379, 7.48936618, 18.63512203 ], [ 7.62781751, 5.97265623, 22.79992242 ], [ 8.43095091, 3.11790942, 19.71223793 ], [ 2.87555366, 1.53201688, 23.03158941 ], [ 5.57147893, 2.16706179, 21.79689455 ], [ 1.65050964, -0.06873908, 21.0300631 ], [ 4.60442753, 0.71986475, 19.20819017 ], [ 9.62579242, 10.52619407, 23.80896944 ], [ 3.01000386, 9.57543202, 19.71582404 ], [ 5.77750084, 8.14126692, 23.39561822 ], [ 8.45957695, 8.64947235, 22.10386236 ], [ 4.70702073, 6.19749417, 21.70413176 ], [ 7.59141585, 7.17738746, 19.75801231 ], [ 2.09694738, 5.73368087, 23.00301812 ], [ 8.61360011, 4.05384546, 16.88980381 ], [ 3.13007605, 4.6778029, 14.64402325 ], [ 6.05448732, 5.30176022, 12.94447942 ], [ 7.71148803, 2.27975822, 14.68621187 ], [ 2.22796397, 2.90371566, 12.44043131 ], [ 4.78707676, 1.6558009, 16.38575571 ], [ 3.19265308, 10.51136817, 16.89338958 ], [ 6.11706435, 11.13532549, 15.19384574 ], [ 6.84968506, 0.52805001, 12.56019588 ], [ 2.290541, 8.73728093, 14.68979763 ], [ 5.21495219, 9.36123825, 12.99025379 ], [ 7.77406506, 8.1133235, 16.93557819 ], [ 8.79624931, 4.9897815, 14.06736969 ], [ 2.94742683, 3.74186674, 17.46645771 ], [ 5.87183812, 4.36582418, 15.76691354 ], [ 2.04531475, 1.96777951, 15.26286577 ], [ 4.96972596, 2.59173694, 13.56332159 ], [ 7.52883882, 1.34382219, 17.50864599 ], [ 1.18351179, 0.21607129, 13.13684978 ], [ 5.93441515, 10.19938945, 18.01627986 ], [ 8.85882634, 10.82334677, 16.31673602 ], [ 5.03230299, 8.42530222, 15.81268791 ], [ 7.95671428, 9.04925965, 14.11314374 ], [ 2.10789178, 7.80134478, 17.51223209 ] ], "chemical_formula_anonymous": "AB4", "chemical_formula_descriptive": "Al12Au48", "chemical_formula_reduced": "AlAu4", "dimension_types": [ 1, 1, 0 ], "elements": [ "Al", "Au" ], "elements_ratios": [ 0.2, 0.8 ], "immutable_id": "oc20-727382", "lattice_vectors": [ [ 8.40793526, 0, 0.54623638 ], [ 2.1917905, 11.23123292, 0.93410568 ], [ 0, 0, 34.80331648 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 60, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null } ], "species_at_sites": [ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "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" ], "system_name": "star" } ]
[ -167.75061641 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.290459632873535, 5.908349514007569, 23.223142623901367 ] ], "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": [ [ 8.40793514251709, 0, 0.5462363958358765 ], [ 2.1917905807495117, 11.231232643127441, 0.9341056942939758 ], [ 0, 0, 34.80331802368164 ] ], "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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[ { "cartesian_site_positions": [ [ 1.0654537677764893, 5.459627151489258, 18.3391170501709 ], [ 3.360029697418213, 2.6344192028045654, 22.891633987426754 ], [ 6.548977851867676, 4.835669994354248, 20.584897994995117 ], [ 0.7540671229362487, 3.8989508152008057, 21.575551986694336 ], [ 3.807215690612793, 5.147648334503174, 19.462007522583004 ], [ 5.538165092468263, 4.474042892456055, 23.20838165283203 ], [ 1.4307521581649778, 7.331499099731445, 12.69424819946289 ], [ 3.989864826202392, 6.083584308624268, 16.639572143554688 ], [ 6.914276123046874, 6.707541942596436, 14.94002914428711 ], [ 1.2481029033660889, 6.395563125610352, 15.516682624816895 ], [ 4.172513961791992, 7.01952075958252, 13.817138671875 ], [ 6.731626987457275, 5.771605968475343, 17.762462615966797 ], [ 7.388085842132568, 2.5570194721221924, 23.419584274291992 ], [ 2.7647776603698726, 2.8059306144714355, 20.28889274597168 ], [ 5.689188957214356, 3.4298882484436035, 18.58934783935547 ], [ 7.346189498901366, 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1, 1, 1 ], "elements": [ "Al", "Au", "N" ], "elements_ratios": [ 0.19672131147540983, 0.7868852459016393, 0.01639344262295082 ], "immutable_id": "oc20-1103058", "lattice_vectors": [ [ 8.40793514251709, 0, 0.5462363958358765 ], [ 2.1917905807495117, 11.231232643127441, 0.9341056942939758 ], [ 0, 0, 34.80331802368164 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Al" ], "concentration": [ 1 ], "mass": null, "name": "Al", "nattached": null, "original_name": null }, { "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 } ], "species_at_sites": [ "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "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", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.099, "sites_coords": [ [ 4.29, 5.91, 23.22 ] ], "top": true }
27,840
oc20-is2re_all_val_ood_cat_data
0.435664
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null, "original_name": null } ], "species_at_sites": [ "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "Rh", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.044, "sites_coords": [ [ 8.02, 5.6, 17.1 ] ], "top": true }
27,843
oc20-is2re_all_val_ood_cat_data
-0.360283
[]
[]
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[ -1049.32150315 ]
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[ -8.083 ]
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9.313189506530762, 17.233444213867184 ], [ 10.242043495178223, 9.244587898254395, 23.19772338867187 ] ], "chemical_formula_anonymous": "AB32C96", "chemical_formula_descriptive": "Cr32Ir96N1", "chemical_formula_reduced": "Cr32Ir96N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Cr", "Ir", "N" ], "elements_ratios": [ 0.24806201550387597, 0.7441860465116279, 0.007751937984496124 ], "immutable_id": "oc20-1185590", "lattice_vectors": [ [ 10.03199291229248, 0, -4.269351959228516 ], [ 4.581222057342529, 12.761174201965332, -3.1562952995300293 ], [ 0, 0, 41.763336181640625 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 129, "species": [ { "attached": null, "chemical_symbols": [ "Cr" ], "concentration": [ 1 ], "mass": null, "name": "Cr", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.127, "sites_coords": [ [ 10.35, 9.35, 23.44 ] ], "top": true }
27,872
oc20-is2re_all_val_ood_cat_data
-0.183338
[]
[]
[ { "cartesian_site_positions": [ [ -0.56050188, 2.45456723, 17.25632558 ], [ -3.96067033, 9.82310947, 21.09520893 ], [ -2.25575737, 6.1231834, 14.76465128 ], [ 0.33126788, 0.87474046, 13.94561228 ], [ -3.14265429, 7.74929599, 18.05574209 ], [ -1.40142257, 4.44345608, 20.38676271 ], [ 3.85111146, 2.4545708, 18.44587215 ], [ 0.45094106, 9.82309876, 22.28475857 ], [ 2.15585438, 6.1231834, 15.95419604 ], [ 4.74287963, 0.87474046, 15.13515704 ], [ 1.26895333, 7.74929273, 19.24528796 ], [ 3.01018983, 4.4434501, 21.57630522 ], [ 1.4770104, 4.51703106, 18.47179468 ], [ 3.20169394, 1.01806903, 12.07553788 ], [ -0.24767309, 8.01599299, 16.09270528 ], [ 0.29392039, 3.93387069, 14.08412144 ], [ 2.01860388, 0.43490876, 16.46321119 ], [ -1.51509309, 7.53080992, 20.80754878 ], [ 1.04616919, 2.41267742, 20.07885937 ], [ -2.43925513, 9.47881686, 15.44518143 ], [ -0.71457159, 5.97985483, 17.82427082 ], [ 2.19320195, 3.06405317, 15.81568726 ], [ -1.17878314, 9.80589006, 19.55911303 ], [ 0.46851842, 6.5630152, 13.43659752 ], [ 5.88862215, 4.51703106, 19.66133944 ], [ 7.61330569, 1.01806903, 13.26508264 ], [ 4.16393866, 8.01599299, 17.28225004 ], [ 4.70553214, 3.93387069, 15.2736662 ], [ 6.43021563, 0.43490876, 17.65275595 ], [ 2.89647754, 7.53130432, 21.99728956 ], [ 5.45778473, 2.41266902, 21.26840588 ], [ 1.97235662, 9.47881686, 16.63472619 ], [ 3.69704016, 5.97985483, 19.01381558 ], [ 6.6048137, 3.06405317, 17.00523202 ], [ 3.23282694, 9.80588271, 20.74865205 ], [ 4.88013017, 6.5630152, 14.62614228 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Ca12Ga24", "chemical_formula_reduced": "CaGa2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ca", "Ga" ], "elements_ratios": [ 0.3333333333333333, 0.6666666666666666 ], "immutable_id": "oc20-766313", "lattice_vectors": [ [ 8.8232235, 0, 2.37908952 ], [ -5.17405051, 10.49688589, 1.63807799 ], [ 0, 0, 35.10138615 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ca" ], "concentration": [ 1 ], "mass": null, "name": "Ca", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga" ], "system_name": "star" } ]
[ -86.18747134 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.701582908630371, 7.367369651794434, 22.54152488708496 ] ], "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": [ [ 8.823223114013672, 0, 2.379089593887329 ], [ -5.174050331115723, 10.496886253356934, 1.638077974319458 ], [ 0, 0, 35.10138702392578 ] ], "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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[]
[]
[]
[]
[]
Ngas + star -> Nstar
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{ "shift": 0.153, "sites_coords": [ [ 4.7, 7.37, 22.54 ] ], "top": false }
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Ngas + star -> Nstar
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"mass": null, "name": "Cu", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 0.45, 1.87, 18.3 ] ], "top": true }
27,966
oc20-is2re_all_val_ood_cat_data
0.598453
[]
[]
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[ -409.35893894 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.690006732940674, 2.2621872425079346, 19.771120071411133 ] ], "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": [ [ 11.076452255249023, 0, 0.6184015274047852 ], [ 5.377685070037842, 9.683403015136719, 0.6184015274047852 ], [ 0, 0, 30.907445907592773 ] ], "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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9.683403015136719, 0.6184015274047852 ], [ 0, 0, 30.907445907592773 ] ], "nelements": 2, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Na" ], "concentration": [ 1 ], "mass": null, "name": "Na", "nattached": null, "original_name": null } ], "species_at_sites": [ "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 0, 1 ]
{ "shift": 0.385, "sites_coords": [ [ 5.69, 2.26, 19.77 ] ], "top": true }
27,988
oc20-is2re_all_val_ood_cat_data
0.550077
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 1, 2 ]
{ "shift": 0.055, "sites_coords": [ [ 9.06, 7.34, 21.15 ] ], "top": false }
27,989
oc20-is2re_all_val_ood_cat_data
3.154406
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 0, 1 ]
{ "shift": 0.25, "sites_coords": [ [ 7.73, 0, 19.56 ] ], "top": true }
28,012
oc20-is2re_all_val_ood_cat_data
-1.691199
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3.396493911743164, 23.075246810913086 ], [ 9.393413543701172, 4.430755615234375, 14.857595443725586 ], [ 10.860639572143555, 16.89781379699707, 14.302035331726074 ], [ 9.500262260437012, 13.335797309875488, 8.92805290222168 ], [ 11.095962524414062, 7.887788772583008, 20.19445991516113 ], [ 12.727698326110842, 2.972574234008789, 12.727767944335938 ], [ 14.194924354553224, 15.439633369445803, 12.172208786010742 ], [ 8.992423057556154, 18.95212173461914, 17.284198760986328 ], [ 7.499889850616456, 6.534590721130372, 17.983034133911133 ], [ 12.351207733154299, 2.8222672939300537, 17.321537017822266 ], [ 13.818433761596681, 15.28932571411133, 16.76597785949707 ], [ 12.458056449890137, 11.727309226989748, 11.391994476318358 ], [ 6.361854076385499, 7.014534950256348, 22.591234207153317 ], [ 11.130281448364258, 8.143078804016113, 15.637809753417969 ], [ 12.59750747680664, 20.610137939453125, 15.082249641418459 ], [ 11.2371301651001, 17.048120498657227, 9.708266258239746 ], [ 12.491637229919434, 11.627373695373535, 20.720802307128906 ], [ 5.38839340209961, 8.750597953796387, 21.775320053100586 ] ], "chemical_formula_anonymous": "AB48C80", "chemical_formula_descriptive": "Tl80Y48N1", "chemical_formula_reduced": "NTl80Y48", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Tl", "Y" ], "elements_ratios": [ 0.007751937984496124, 0.6201550387596899, 0.37209302325581395 ], "immutable_id": "oc20-771605", "lattice_vectors": [ [ 13.176371574401855, 0, 0.23743556439876556 ], [ 1.5740751028060913, 21.372100830078125, -6.485102653503418 ], [ 0, 0, 38.61028289794922 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 129, "species": [ { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Tl" ], "concentration": [ 1 ], "mass": null, "name": "Tl", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Y" ], "concentration": [ 1 ], "mass": null, "name": "Y", "nattached": null, "original_name": null } ], "species_at_sites": [ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "Y", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 2, 1 ]
{ "shift": 0.042, "sites_coords": [ [ 6.93, 9.69, 22.26 ] ], "top": false }
28,018
oc20-is2re_all_val_ood_cat_data
1.749176
[]
[]
[ { "cartesian_site_positions": [ [ 5.5727782, 0.90259974, 18.65397984 ], [ 15.21134723, 0.69655239, 18.75832402 ], [ 4.9110671, 3.86942108, 20.90468988 ], [ -4.67135101, 4.19029317, 20.84279252 ], [ 10.52803706, 0.84330122, 20.13991434 ], [ 0.78430821, 0.90259974, 20.54299044 ], [ 9.83805585, 4.24839222, 18.7257092 ], [ -0.02105313, 3.98313763, 18.53971903 ], [ 5.5727782, 0.90259974, 14.87595863 ], [ 15.14971819, 0.90259974, 14.87595863 ], [ 4.78846994, 4.05643071, 16.76496923 ], [ -4.78847004, 4.05643071, 16.76496923 ], [ 10.36124819, 0.90259974, 16.76496923 ], [ 0.78430821, 0.90259974, 16.76496923 ], [ 9.57693994, 4.05643071, 14.87595863 ], [ -5e-8, 4.05643071, 14.87595863 ], [ -1.78864399, 5.640333, 18.5060275 ], [ 8.23766023, 6.07497121, 18.98188099 ], [ 6.35315896, 1.89226906, 20.8832883 ], [ -3.15191059, 2.2796574, 20.76502838 ], [ -6.15831128, 6.15004336, 20.91964865 ], [ 3.65408102, 5.93590152, 20.88705544 ], [ 1.47938065, 1.78773016, 22.78966035 ], [ 11.46597599, 2.4569478, 18.45379991 ], [ -1.74316308, 5.79743389, 14.87595859 ], [ 7.8337769, 5.79743389, 14.87595859 ], [ 6.53163298, 2.31542752, 16.76496927 ], [ -3.04530701, 2.31542752, 16.76496927 ], [ -6.53163307, 5.79743389, 16.76496919 ], [ 3.04530691, 5.79743389, 16.76496919 ], [ 1.76800813, 2.37176219, 18.70980433 ], [ 11.32010297, 2.31542752, 14.87595867 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Au16Se16", "chemical_formula_reduced": "AuSe", "dimension_types": [ 1, 1, 0 ], "elements": [ "Au", "Se" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-181515", "lattice_vectors": [ [ 19.15387997, 0, -3.77802121 ], [ -11.1455565, 6.30766193, 0 ], [ 0, 0, 30.22416968 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 32, "species": [ { "attached": null, "chemical_symbols": [ "Au" ], "concentration": [ 1 ], "mass": null, "name": "Au", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ], "system_name": "star" } ]
[ -89.40012009 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0.9264641404151923, 5.725425720214843, 19.99223709106445 ] ], "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": [ [ 19.153879165649414, 0, -3.7780210971832275 ], [ -11.145556449890137, 6.307662010192871, 0 ], [ 0, 0, 30.22416877746582 ] ], "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": [ [ 5.572778224945068, 0.9025997519493103, 18.653980255126953 ], [ 15.325171470642093, 0.9971287250518798, 18.523151397705078 ], [ 4.709906101226807, 3.8801562786102295, 20.91862869262695 ], [ -4.728695869445801, 4.317756175994873, 20.74998664855957 ], [ 11.700051307678223, 0.4617274105548858, 20.11539649963379 ], [ 0.7843081951141355, 0.9025997519493103, 20.54298973083496 ], [ 9.824365615844725, 4.149535179138184, 18.81244468688965 ], [ -0.03608065098524155, 4.070287704467773, 18.70431518554687 ], [ 5.572778224945068, 0.9025997519493103, 14.875958442687987 ], [ 15.149718284606932, 0.9025997519493103, 14.875958442687987 ], [ 4.788469791412354, 4.056430816650391, 16.764968872070312 ], [ -4.788470268249512, 4.056430816650391, 16.764968872070312 ], [ 10.36124801635742, 0.9025997519493103, 16.764968872070312 ], [ 0.7843081951141355, 0.9025997519493103, 16.764968872070312 ], [ 9.576939582824707, 4.056430816650391, 14.875958442687988 ], [ -4.879604219659349e-8, 4.056430816650391, 14.875958442687987 ], [ -1.5181857347488408, 6.007746696472168, 18.865154266357422 ], [ 8.243303298950197, 6.015574932098388, 18.970827102661133 ], [ 6.1770272254943865, 1.9090902805328367, 20.95989990234375 ], [ -3.059297084808349, 2.556663274765014, 20.54216766357422 ], [ -6.32594633102417, 6.171348571777343, 20.88033103942871 ], [ 3.74082899093628, 6.162996768951416, 20.700647354125973 ], [ 1.453099727630615, 1.747294306755066, 22.81522941589355 ], [ 11.501319885253908, 2.413556337356567, 18.436094284057617 ], [ -1.7431631088256838, 5.797433853149413, 14.875958442687987 ], [ 7.833776950836183, 5.797433853149413, 14.875958442687988 ], [ 6.531632900238036, 2.3154275417327876, 16.76496887207031 ], [ -3.0453069210052486, 2.3154275417327876, 16.764968872070312 ], [ -6.531632900238037, 5.797433853149413, 16.764968872070312 ], [ 3.045306921005251, 5.797433853149413, 16.764968872070312 ], [ 1.7158391475677495, 2.3966898918151855, 18.71988868713379 ], [ 11.320102691650392, 2.3154275417327876, 14.875958442687987 ], [ 2.062727928161621, 6.236855506896972, 21.275461196899414 ] ], "chemical_formula_anonymous": "AB16C16", "chemical_formula_descriptive": "Au16Se16N1", "chemical_formula_reduced": "Au16NSe16", "dimension_types": [ 1, 1, 1 ], "elements": [ "Au", "N", "Se" ], "elements_ratios": [ 0.48484848484848486, 0.030303030303030304, 0.48484848484848486 ], "immutable_id": "oc20-592560", "lattice_vectors": [ [ 19.153879165649414, 0, -3.7780210971832275 ], [ -11.145556449890137, 6.307662010192871, 0 ], [ 0, 0, 30.22416877746582 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 33, "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": [ "Se" ], "concentration": [ 1 ], "mass": null, "name": "Se", "nattached": null, "original_name": null } ], "species_at_sites": [ "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "Au", "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, 1 ]
{ "shift": 0.035, "sites_coords": [ [ 0.93, 5.73, 19.99 ] ], "top": false }
28,120
oc20-is2re_all_val_ood_cat_data
1.203078
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Ngas + star -> Nstar
[ 1, 1, 1 ]
{ "shift": 0.125, "sites_coords": [ [ 0, 0, 21.84 ] ], "top": true }
28,161
oc20-is2re_all_val_ood_cat_data
1.264603
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[]
Ngas + star -> Nstar
[ 1, 0, 1 ]
{ "shift": 0.187, "sites_coords": [ [ 6.36, 5.51, 23.15 ] ], "top": true }
28,205
oc20-is2re_all_val_ood_cat_data
0.303252
[]
[]
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[ -102.35251281 ]
[]
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[ -8.083 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 5.99, 9.27, 20.76 ] ], "top": true }
28,225
oc20-is2re_all_val_ood_cat_data
-0.697777
[]
[]
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[ -552.60615279 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 0, 1 ]
{ "shift": 0.155, "sites_coords": [ [ 6.46, 7.17, 18.31 ] ], "top": false }
28,234
oc20-is2re_all_val_ood_cat_data
-1.296375
[]
[]
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[ -8.083 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 1, 0 ]
{ "shift": 0.75, "sites_coords": [ [ 2.94, 2.86, 23.39 ] ], "top": true }
28,474
oc20-is2re_all_val_ood_cat_data
1.094818
[]
[]
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[ -539.5237363 ]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 1, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 2.47, 5.71, 23.72 ] ], "top": true }
28,510
oc20-is2re_all_val_ood_cat_data
-2.390806
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.167, "sites_coords": [ [ 0.43, 2.4, 17.94 ] ], "top": true }
28,529
oc20-is2re_all_val_ood_cat_data
-1.584156
[]
[]
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[ -8.083 ]
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7.759703636169433, 18.00160026550293 ], [ 11.729490280151369, 11.915816307067871, 15.602067947387697 ], [ 11.729490280151369, 3.6035909652709956, 13.264768600463867 ], [ 11.729490280151369, 7.759703636169433, 15.664300918579102 ], [ 11.729490280151369, 11.915816307067871, 18.063833236694336 ], [ 3.909830093383789, 0.12219855934381486, 16.832950592041016 ], [ 3.909830093383789, 4.278311252593994, 14.433418273925781 ], [ 3.909830093383789, 8.434423446655273, 16.832950592041016 ], [ 3.909830093383789, 2.254150867462158, 13.264768600463869 ], [ 3.909830093383789, 6.4102630615234375, 15.664300918579103 ], [ 3.909830093383789, 10.566375732421875, 18.06383323669434 ], [ 3.909830093383789, 2.254150867462158, 15.602067947387695 ], [ 3.909830093383789, 6.4102630615234375, 18.00160026550293 ], [ 3.909830093383789, 10.566375732421875, 15.602067947387695 ], [ 7.864999771118164, 7.527437686920166, 23.037412643432617 ] ], "chemical_formula_anonymous": "AB48C96", "chemical_formula_descriptive": "Nb48Fe96N1", "chemical_formula_reduced": "Fe96NNb48", "dimension_types": [ 1, 1, 1 ], "elements": [ "Fe", "N", "Nb" ], "elements_ratios": [ 0.6620689655172414, 0.006896551724137931, 0.3310344827586207 ], "immutable_id": "oc20-1498833", "lattice_vectors": [ [ 15.639320373535156, 0, 0 ], [ 0, 12.468338012695312, 2.3995327949523926 ], [ 0, 0, 33.59345626831055 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 145, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "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": [ "Nb" ], "concentration": [ 1 ], "mass": null, "name": "Nb", "nattached": null, "original_name": null } ], "species_at_sites": [ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0.031, "sites_coords": [ [ 7.82, 7.24, 23.48 ] ], "top": false }
28,585
oc20-is2re_all_val_ood_cat_data
1.326711
[]
[]
[ { "cartesian_site_positions": [ [ 4.5952951, 5.26728498, 16.95450452 ], [ 4.5952951, 1.05345695, 19.60284603 ], [ 4.55516689, 9.54684052, 23.55463641 ], [ 3.91548921, 3.22609758, 22.8506261 ], [ 3.87536083, 11.58802691, 17.65851472 ], [ 3.87536083, 7.37419888, 20.30685623 ], [ 0.35996713, 1.05345695, 14.92632336 ], [ 0.35996713, 9.48111289, 18.98268566 ], [ 0.24971223, 5.33039178, 21.64889289 ], [ 8.1106888, 3.16037096, 18.27867546 ], [ 8.22094413, 11.65113409, 22.35290276 ], [ 8.1106888, 7.37419888, 15.63033356 ], [ 2.84958871, 2.33253442, 16.96148843 ], [ 2.84958871, 10.76019037, 21.01785073 ], [ 2.88293768, 6.45252219, 23.45419296 ], [ 5.62106722, 1.88129349, 16.24351039 ], [ 5.62106722, 10.30894944, 20.29987232 ], [ 5.62687402, 6.15857862, 22.85325948 ], [ 7.08491668, 3.98820751, 14.91933945 ], [ 7.08491668, 12.41586333, 18.97570136 ], [ 7.08346616, 8.32397366, 21.68962068 ], [ 1.38573925, 4.43944844, 15.63731786 ], [ 1.38573925, 0.22562053, 18.28565938 ], [ 1.3959757, 8.58922385, 22.28180517 ], [ 7.07468175, 2.26848318, 21.57779923 ], [ 7.08491668, 10.76019037, 16.34132806 ], [ 7.08491668, 6.54636246, 18.98966958 ], [ 1.38573925, 6.0951214, 18.27169116 ], [ 1.38718985, 2.0032273, 20.98560699 ], [ 1.38573925, 10.30894944, 15.62334965 ], [ 2.84958871, 3.98820751, 19.59586212 ], [ 2.84378064, 12.479316, 23.55727292 ], [ 2.84958871, 8.20203542, 16.94752059 ], [ 5.5877174, 0.13178077, 22.75018095 ], [ 5.62106722, 8.65327635, 17.66549863 ], [ 5.62106722, 4.43944844, 20.31384053 ] ], "chemical_formula_anonymous": "AB2", "chemical_formula_descriptive": "Ag24Sr12", "chemical_formula_reduced": "Ag2Sr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ag", "Sr" ], "elements_ratios": [ 0.6666666666666666, 0.3333333333333333 ], "immutable_id": "oc20-590920", "lattice_vectors": [ [ 8.47065593, 0, 0 ], [ 0, 12.64148386, 1.4080204 ], [ 0, 0, 37.41218136 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 36, "species": [ { "attached": null, "chemical_symbols": [ "Ag" ], "concentration": [ 1 ], "mass": null, "name": "Ag", "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", "Sr", "Sr", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag" ], "system_name": "star" } ]
[ -75.49150186 ]
[]
[]
[ { "cartesian_site_positions": [ [ 6.908926963806152, 8.477248191833496, 23.861684799194336 ] ], "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": [ [ 8.470656394958496, 0, 0 ], [ 0, 12.641484260559082, 1.4080203771591187 ], [ 0, 0, 37.41218185424805 ] ], "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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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 2, 0 ]
{ "shift": 0.083, "sites_coords": [ [ 6.91, 8.48, 23.86 ] ], "top": true }
28,694
oc20-is2re_all_val_ood_cat_data
1.406619
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 0 ]
{ "shift": 0, "sites_coords": [ [ 9.57, 5.68, 29.93 ] ], "top": true }
28,700
oc20-is2re_all_val_ood_cat_data
1.066472
[]
[]
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[ { "cartesian_site_positions": [ [ 3.6885244846343994, 4.768142223358154, 16.474754333496094 ] ], "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": [ [ 10.522499084472656, 0, -1.328193187713623 ], [ -3.4980785846710205, 11.647004127502441, -1.3022655248641968 ], [ 0, 0, 31.869876861572266 ] ], "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": [ [ 6.343773365020752, 0.47337001562118536, 16.321535110473633 ], [ -0.49920290708541826, 8.212928771972656, 18.4167537689209 ], [ -1.0719265937805176, 4.3112335205078125, 14.062527656555176 ], [ 9.912601470947266, 1.2760151624679565, 15.219780921936035 ], [ 2.905799150466919, 9.498556137084961, 17.429019927978516 ], [ 2.608451128005982, 5.158349990844727, 12.904648780822756 ], [ 6.597916603088379, 10.329360961914064, 15.940001487731935 ], [ 5.995303630828857, 6.494988918304444, 11.362656593322754 ], [ 2.7769553661346436, 2.612653970718384, 15.005981445312502 ], [ -0.8487358689308168, 7.3294363021850595, 11.517776489257814 ], [ 6.45541524887085, 3.4471015930175786, 13.832908630371094 ], [ -0.07268265634775155, 11.153397560119629, 16.218957901000977 ], [ -2.163089275360107, 7.335770606994629, 15.675132751464846 ], [ 5.163156509399415, 3.4015321731567383, 17.743907928466797 ], [ 1.055259346961975, 11.21810531616211, 12.031806945800781 ], [ 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[ 7.547938346862793, 8.279116630554201, 10.789721488952638 ], [ 4.32958984375, 4.39678192138672, 14.433046340942385 ], [ 7.882936000823975, 8.443049430847168, 16.409080505371094 ], [ 7.23286533355713, 4.473784446716309, 11.768075942993166 ], [ 4.014516830444336, 0.5914495587348938, 15.411401748657228 ], [ -1.2217837572097774, 9.444835662841797, 14.908430099487303 ], [ 6.006779193878175, 5.549545764923097, 17.30398941040039 ], [ 5.494643211364746, 1.6801655292510986, 12.567370414733887 ], [ 6.067811965942385, 7.190401077270508, 13.633752822875977 ], [ 2.925799608230591, 3.2890014648437504, 17.2624568939209 ], [ -1.2363390922546384, 11.072735786437988, 11.318620681762695 ], [ 2.9578936100006104, 7.2502222061157235, 13.976420402526855 ], [ -0.38564145565032953, 3.4623441696166997, 17.631193161010742 ], [ 6.1762423515319815, 11.132556915283205, 10.333094596862793 ], [ 3.272966861724854, 11.05555534362793, 12.998064994812013 ], [ 0.10489181429147726, 7.06692123413086, 16.591672897338867 ], [ -0.5331055521965027, 3.290885448455811, 11.985198974609377 ], [ 0.8225759267807012, 8.90913200378418, 12.344873428344727 ], [ 8.126727104187012, 5.026797294616699, 14.660005569458006 ], [ 5.1685380935668945, 1.0971330404281616, 18.35796356201172 ], [ 6.325042724609377, 10.502542495727539, 13.591797828674318 ], [ 2.796234607696533, 7.421137809753418, 18.198484420776367 ], [ 2.518970251083374, 2.7378726005554204, 12.578930854797363 ], [ 6.4649076461792, 2.7378726005554204, 16.064594268798828 ], [ 0.5905020833015447, 10.125493049621584, 18.31167984008789 ], [ -0.8392432332038876, 6.6202073097229, 13.74946117401123 ], [ 4.688748836517334, 8.901347160339355, 15.98493480682373 ], [ 4.180789470672607, 5.026797294616699, 11.17434310913086 ], [ 0.9624409079551696, 1.14446222782135, 14.817668914794924 ], [ 3.092171430587769, 6.334793567657471, 17.023509979248047 ] ], "chemical_formula_anonymous": "AB24C36", "chemical_formula_descriptive": "Ir24S36N1", "chemical_formula_reduced": "Ir24NS36", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ir", "N", "S" ], "elements_ratios": [ 0.39344262295081966, 0.01639344262295082, 0.5901639344262295 ], "immutable_id": "oc20-1008609", "lattice_vectors": [ [ 10.522499084472656, 0, -1.328193187713623 ], [ -3.4980785846710205, 11.647004127502441, -1.3022655248641968 ], [ 0, 0, 31.869876861572266 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 61, "species": [ { "attached": null, "chemical_symbols": [ "Ir" ], "concentration": [ 1 ], "mass": null, "name": "Ir", "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": [ "S" ], "concentration": [ 1 ], "mass": null, "name": "S", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0.07, "sites_coords": [ [ 3.69, 4.77, 16.47 ] ], "top": true }
28,715
oc20-is2re_all_val_ood_cat_data
1.855083
[]
[]
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[ -458.19615625 ]
[]
[]
[ { "cartesian_site_positions": [ [ 5.078258991241455, 7.2204370498657235, 18.144714355468754 ] ], "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": [ [ 12.187821388244629, 0, 0 ], [ 3.0469553470611572, 21.66131019592285, -1.7591605186462402 ], [ 0, 0, 28.146568298339844 ] ], "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": [ [ 0, 0, 13.975553512573242 ], [ 3.0469553470611572, 0, 12.216392517089844 ], [ 5.078258991241455, 7.2204370498657235, 12.216392517089844 ], [ 2.031303644180298, 7.2204370498657235, 10.457232475280762 ], [ 7.109562873840331, 14.440874099731447, 12.216392517089844 ], [ 4.062607288360596, 14.440874099731447, 10.457232475280762 ], [ -0.4215733110904694, 0.3252266049385071, 17.03607749938965 ], [ 3.4390182495117188, 0.07423721253871918, 15.627538681030275 ], [ 5.082196235656738, 7.189692974090576, 15.719349861145021 ], [ 2.1185579299926762, 7.126256942749024, 14.140522956848145 ], [ 7.103402614593506, 14.445466041564941, 15.111331939697266 ], [ 4.058553218841553, 14.4395227432251, 14.063924789428711 ], [ 6.0939106941223145, 0, 13.975553512573242 ], [ 9.14086627960205, 0, 12.216392517089844 ], [ 11.172169685363771, 7.2204370498657235, 12.216392517089844 ], [ 8.125214576721191, 7.2204370498657235, 10.457232475280762 ], [ 13.203474044799805, 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11.339900970458984, 13.151168823242188, 16.025924682617188 ], [ 8.247822761535646, 12.620450973510744, 13.858532905578612 ], [ 13.071092605590819, 8.460320472717285, 16.10819435119629 ], [ 10.130846977233887, 9.050877571105957, 13.838131904602053 ], [ 12.866934776306152, 21.108190536499027, 16.41522979736328 ], [ 10.256334304809572, 20.32093620300293, 14.270109176635742 ], [ 12.056588172912598, 16.2679386138916, 13.85560417175293 ], [ 8.966108322143556, 15.728418350219728, 16.02858924865723 ], [ 5.138485431671143, 7.120300769805908, 17.482717514038086 ] ], "chemical_formula_anonymous": "AB24C48", "chemical_formula_descriptive": "Ta24Se48N1", "chemical_formula_reduced": "NSe48Ta24", "dimension_types": [ 1, 1, 1 ], "elements": [ "N", "Se", "Ta" ], "elements_ratios": [ 0.0136986301369863, 0.6575342465753424, 0.3287671232876712 ], "immutable_id": "oc20-1348317", "lattice_vectors": [ [ 12.187821388244629, 0, 0 ], [ 3.0469553470611572, 21.66131019592285, -1.7591605186462402 ], [ 0, 0, 28.146568298339844 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 73, "species": [ { "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": [ "Ta" ], "concentration": [ 1 ], "mass": null, "name": "Ta", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "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, 1, 1 ]
{ "shift": 0.019, "sites_coords": [ [ 5.08, 7.22, 18.14 ] ], "top": true }
28,754
oc20-is2re_all_val_ood_cat_data
1.644719
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.453, "sites_coords": [ [ 7.79, 1.83, 25.27 ] ], "top": false }
28,767
oc20-is2re_all_val_ood_cat_data
-2.90005
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.125, "sites_coords": [ [ 0.06, 0.06, 25.93 ] ], "top": true }
28,884
oc20-is2re_all_val_ood_cat_data
2.327047
[]
[]
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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 1, 0 ]
{ "shift": 0.189, "sites_coords": [ [ 4.56, 7.51, 26.71 ] ], "top": true }
28,903
oc20-is2re_all_val_ood_cat_data
0.011006
[]
[]
[ { "cartesian_site_positions": [ [ -0.20510635, 6.16118221, 19.81631471 ], [ 1.93862433, 11.35399116, 17.02710988 ], [ 6.07273647, 4.10998607, 14.09335237 ], [ 7.26200661, 1.57852742, 14.49143669 ], [ 0.39278918, 3.53111982, 20.40374024 ], [ 3.12789439, 8.8225325, 17.42519421 ], [ 6.95883358, 4.314327, 18.98929513 ], [ 0.55799271, 9.22201327, 16.32195453 ], [ 4.69210485, 1.97800818, 13.38819702 ], [ 0.73292835, 8.35217631, 18.89890841 ], [ 4.8425025, 1.06430335, 15.85624114 ], [ 6.93253847, 6.23859277, 12.86128157 ], [ -0.48087978, 10.83976709, 18.39191433 ], [ 3.65323244, 3.59576201, 15.45815681 ], [ 5.74326835, 8.7700513, 12.46319759 ], [ 6.22313412, 3.19628124, 16.56139649 ], [ -0.51203307, 8.37057066, 14.10422741 ], [ 2.1780256, 10.45816048, 19.52924296 ], [ -0.35293642, 12.17771116, 14.09625198 ], [ 2.46748504, 0.5995226, 21.20210567 ], [ 6.38223075, 7.00342187, 16.55342105 ], [ 5.60835407, 10.60729327, 15.54318782 ], [ 0.91726323, 3.36328806, 13.14722012 ], [ 3.40858494, 5.3380609, 19.0917462 ], [ 6.64106595, 0.66991843, 19.04601845 ], [ 0.39889608, 5.41487264, 16.32992997 ], [ 2.48893205, 10.58916206, 13.33497074 ], [ 1.34829703, 1.75975628, 17.43032712 ], [ 3.26280865, 6.98529066, 14.34520397 ], [ 6.02942022, 8.92182012, 19.91654547 ] ], "chemical_formula_anonymous": "A2B3", "chemical_formula_descriptive": "Ga18K12", "chemical_formula_reduced": "Ga3K2", "dimension_types": [ 1, 1, 0 ], "elements": [ "Ga", "K" ], "elements_ratios": [ 0.6, 0.4 ], "immutable_id": "oc20-141041", "lattice_vectors": [ [ 8.82520308, 0, -0.53779015 ], [ -2.04407625, 12.41829451, -0.06120171 ], [ 0, 0, 33.48234288 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 30, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "K" ], "concentration": [ 1 ], "mass": null, "name": "K", "nattached": null, "original_name": null } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K" ], "system_name": "star" } ]
[ -56.17912776 ]
[]
[]
[ { "cartesian_site_positions": [ [ -0.5967371463775636, 4.537287235260011, 20.93259620666504 ] ], "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": [ [ 8.825202941894531, 0, -0.5377901792526245 ], [ -2.0440762042999268, 12.418294906616211, -0.061201710253953934 ], [ 0, 0, 33.48234176635742 ] ], "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": [ [ -0.23893555998802202, 6.281779766082764, 19.640207290649414 ], [ 1.9386243820190423, 11.353991508483888, 17.027109146118164 ], [ 6.072736263275146, 4.109986305236816, 14.093352317810059 ], [ 7.262006759643555, 1.5785274505615234, 14.491436958312988 ], [ 0.6436617970466613, 3.0699002742767334, 20.62496566772461 ], [ 3.1278944015502925, 8.822532653808594, 17.425193786621094 ], [ 7.141244411468505, 4.101220607757568, 19.068937301635742 ], [ 0.5579926967620848, 9.222013473510744, 16.32195472717285 ], [ 4.692104816436768, 1.9780081510543823, 13.38819694519043 ], [ 0.8052312135696407, 8.494390487670898, 18.90046882629394 ], [ 4.842502593994141, 1.0643033981323242, 15.856241226196289 ], [ 6.9325385093688965, 6.238592624664307, 12.861281394958496 ], [ -0.4808797836303713, 10.839767456054688, 18.39191436767578 ], [ 3.6532323360443115, 3.595762014389038, 15.45815658569336 ], [ 5.743268489837646, 8.770051002502443, 12.463197708129883 ], [ 6.223134040832518, 3.1962811946868896, 16.5613956451416 ], [ -0.5120330452919009, 8.37057113647461, 14.104227066040039 ], [ 2.344064235687256, 10.4878511428833, 19.53240394592285 ], [ -0.35293641686439553, 12.177711486816408, 14.09625244140625 ], [ 2.4516162872314453, 0.14144735038280487, 21.405216217041016 ], [ 6.382230758666991, 7.0034217834472665, 16.553421020507812 ], [ 5.608354091644286, 10.607293128967285, 15.543188095092773 ], [ 0.9172632098197935, 3.3632881641387944, 13.14721965789795 ], [ 3.367970705032348, 5.297506332397461, 18.983463287353516 ], [ 6.671723842620849, 0.6134510636329651, 18.994812011718746 ], [ 0.3988960683345794, 5.414872646331787, 16.32992935180664 ], [ 2.4889321327209473, 10.58916187286377, 13.334970474243164 ], [ 1.4211273193359375, 1.810823440551758, 17.464204788208008 ], [ 3.2628085613250724, 6.985290527343751, 14.345204353332518 ], [ 5.995685577392578, 8.987598419189453, 19.85149574279785 ], [ 0.6608147025108334, 4.560157775878906, 19.39858818054199 ] ], "chemical_formula_anonymous": "AB12C18", "chemical_formula_descriptive": "Ga18K12N1", "chemical_formula_reduced": "Ga18K12N", "dimension_types": [ 1, 1, 1 ], "elements": [ "Ga", "K", "N" ], "elements_ratios": [ 0.5806451612903226, 0.3870967741935484, 0.03225806451612903 ], "immutable_id": "oc20-2116494", "lattice_vectors": [ [ 8.825202941894531, 0, -0.5377901792526245 ], [ -2.0440762042999268, 12.418294906616211, -0.061201710253953934 ], [ 0, 0, 33.48234176635742 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 31, "species": [ { "attached": null, "chemical_symbols": [ "Ga" ], "concentration": [ 1 ], "mass": null, "name": "Ga", "nattached": null, "original_name": null }, { "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 } ], "species_at_sites": [ "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "K", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 1, 1 ]
{ "shift": 0, "sites_coords": [ [ -0.6, 4.54, 20.93 ] ], "top": true }
29,164
oc20-is2re_all_val_ood_cat_data
-0.41135
[]
[]
[ { "cartesian_site_positions": [ [ 3.99948408, 3.16220138, 11.63505592 ], [ 3.92716828, 5.48721756, 13.07674985 ], [ 6.87433679, 5.43521036, 13.88102248 ], [ 5.26350357, 1.65359589, 15.42596609 ], [ 1.23593568, 0.97667879, 16.76864322 ], [ 4.09892597, 0.79076657, 17.61207736 ], [ 2.15339212, 1.70258449, 11.83924056 ], [ 6.24511826, 2.55552443, 13.07674985 ], [ 2.82313389, 4.74012281, 15.42596609 ], [ 1.71512207, 3.80724941, 17.61289152 ], [ 0.90070343, 3.19685935, 15.37447619 ], [ 3.31841183, 0.13899393, 15.37447619 ], [ 5.44929789, 9.27793223, 11.73803572 ], [ 5.37698209, 11.60294841, 13.17972965 ], [ 8.3241506, 11.55094121, 13.98400228 ], [ 6.71331738, 7.76932674, 15.52894589 ], [ 2.6861955, 7.09329153, 16.87150285 ], [ 5.54956324, 6.90601048, 17.71568326 ], [ 3.60320593, 7.81831534, 11.94222036 ], [ 7.69493207, 8.67125528, 13.17972965 ], [ 4.2729477, 10.85585366, 15.52894589 ], [ 3.16503113, 9.92161046, 17.71587624 ], [ 2.35051724, 9.3125902, 15.47745599 ], [ 4.76822564, 6.25472478, 15.47745599 ], [ 10.2847147, 3.16220138, 11.73803572 ], [ 10.21239889, 5.48721756, 13.17972965 ], [ 13.15956741, 5.43521036, 13.98400228 ], [ 11.54873419, 1.65359589, 15.52894589 ], [ 7.52142074, 0.97702409, 16.87169526 ], [ 10.38401423, 0.79120959, 17.71512621 ], [ 8.43862274, 1.70258449, 11.94222036 ], [ 12.53034887, 2.55552443, 13.17972965 ], [ 9.10836451, 4.74012281, 15.52894589 ], [ 8.00039888, 3.80672309, 17.71617589 ], [ 7.18593404, 3.19685935, 15.47745599 ], [ 9.60364244, 0.13899393, 15.47745599 ], [ 11.73452851, 9.27793223, 11.84101552 ], [ 11.6622127, 11.60294841, 13.28270945 ], [ 14.60938122, 11.55094121, 14.08698208 ], [ 12.998548, 7.76932674, 15.63192569 ], [ 8.97175469, 7.09370557, 16.97453648 ], [ 11.8342829, 6.90648788, 17.8177665 ], [ 9.88843655, 7.81831534, 12.04520016 ], [ 13.98016268, 8.67125528, 13.28270945 ], [ 10.55817832, 10.85585366, 15.63192569 ], [ 9.44955897, 9.92166416, 17.81861957 ], [ 8.63574785, 9.3125902, 15.58043579 ], [ 11.05345625, 6.25472478, 15.58043579 ], [ 6.95045918, 5.49613625, 16.47241965 ], [ 5.88160665, 4.65030597, 11.7679481 ], [ 5.89941715, 2.54046469, 17.70317268 ], [ 5.00432282, 3.95667947, 14.71349722 ], [ 3.83275269, 5.15411107, 17.70353811 ], [ 0.27126971, 0.21448003, 11.70634809 ], [ 4.09682834, 1.27326434, 13.29718186 ], [ 3.11898772, 2.4664548, 16.31973357 ], [ 1.13946548, 0.90092103, 14.41517808 ], [ 2.18394219, 3.69264147, 13.29718186 ], [ 8.40102818, 11.61106521, 16.57569331 ], [ 7.33142046, 10.76603682, 11.8709279 ], [ 7.34866486, 8.65559081, 17.80667985 ], [ 6.45413663, 10.07241032, 14.81647702 ], [ 5.28275411, 11.26927425, 17.80631494 ], [ 1.72108352, 6.33021088, 11.80932789 ], [ 5.54664215, 7.38899519, 13.40016166 ], [ 4.56911367, 8.58159133, 16.42346977 ], [ 2.58927929, 7.01665188, 14.51815788 ], [ 3.633756, 9.80837232, 13.40016166 ], [ 13.23621138, 5.49565653, 16.57524647 ], [ 12.16683726, 4.65030597, 11.8709279 ], [ 12.18508866, 2.54100789, 17.80595575 ], [ 11.28955343, 3.95667947, 14.81647702 ], [ 10.1178825, 5.1544637, 17.80639569 ], [ 6.55650032, 0.21448003, 11.80932789 ], [ 10.38205895, 1.27326434, 13.40016166 ], [ 9.404006, 2.46669124, 16.42262592 ], [ 7.4246961, 0.90092103, 14.51815788 ], [ 8.4691728, 3.69264147, 13.40016166 ], [ 14.68603081, 11.61122287, 16.67944857 ], [ 13.61665107, 10.76603682, 11.9739077 ], [ 13.63424656, 8.65589036, 17.90936774 ], [ 12.73936724, 10.07241032, 14.91945682 ], [ 11.56756306, 11.26985574, 17.90939237 ], [ 8.00631413, 6.33021088, 11.91230769 ], [ 11.83187276, 7.38899519, 13.50314146 ], [ 10.85423749, 8.58262501, 16.52597095 ], [ 8.87450991, 7.01665188, 14.62113768 ], [ 9.91898661, 9.80837232, 13.50314146 ] ], "chemical_formula_anonymous": "A5B6", "chemical_formula_descriptive": "Fe48Ge40", "chemical_formula_reduced": "Fe6Ge5", "dimension_types": [ 1, 1, 0 ], "elements": [ "Fe", "Ge" ], "elements_ratios": [ 0.5454545454545454, 0.45454545454545453 ], "immutable_id": "oc20-460798", "lattice_vectors": [ [ 12.57046123, 0, 0.2059596 ], [ 2.89962762, 12.2314617, 0.2059596 ], [ 0, 0, 29.30458438 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 88, "species": [ { "attached": null, "chemical_symbols": [ "Fe" ], "concentration": [ 1 ], "mass": null, "name": "Fe", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "Ge" ], "concentration": [ 1 ], "mass": null, "name": "Ge", "nattached": null, "original_name": null } ], "species_at_sites": [ "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge" ], "system_name": "star" } ]
[ -501.52709731 ]
[]
[]
[ { "cartesian_site_positions": [ [ 4.112645626068114, 8.105489730834961, 18.05030250549316 ] ], "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": [ [ 12.57046127319336, 0, 0.20595960319042206 ], [ 2.899627685546875, 12.231461524963379, 0.20595960319042206 ], [ 0, 0, 29.304584503173828 ] ], "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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[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 0, 0, 1 ]
{ "shift": 0.085, "sites_coords": [ [ 4.11, 8.11, 18.05 ] ], "top": true }
29,177
oc20-is2re_all_val_ood_cat_data
0.213089
[]
[]
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"name": "Mo", "nattached": null, "original_name": null }, { "attached": null, "chemical_symbols": [ "N" ], "concentration": [ 1 ], "mass": null, "name": "N", "nattached": null, "original_name": null } ], "species_at_sites": [ "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "Mo", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 2, 0, 1 ]
{ "shift": 0.229, "sites_coords": [ [ 6.93, 10.95, 16.3 ] ], "top": true }
29,217
oc20-is2re_all_val_ood_cat_data
1.413622
[]
[]
[ { "cartesian_site_positions": [ [ 2.04848291, 2.04848291, 11.26665592 ], [ 2.04848291, 2.04848291, 15.36362195 ], [ 2.04848291, 6.14544873, 11.26665592 ], [ 2.04848291, 6.14544873, 15.36362195 ], [ 6.14544873, 2.04848291, 11.26665592 ], [ 6.14544873, 2.04848291, 15.36362195 ], [ 6.14544873, 6.14544873, 11.26665592 ], [ 6.14544873, 6.14544873, 15.36362195 ], [ 0, 0, 13.31513879 ], [ 0, 0, 17.41210482 ], [ 0, 4.09696582, 13.31513879 ], [ 0, 4.09696582, 17.41210482 ], [ 4.09696582, 0, 13.31513879 ], [ 4.09696582, 0, 17.41210482 ], [ 4.09696582, 4.09696582, 13.31513879 ], [ 4.09696582, 4.09696582, 17.41210482 ] ], "chemical_formula_anonymous": "AB", "chemical_formula_descriptive": "Hg8Sr8", "chemical_formula_reduced": "HgSr", "dimension_types": [ 1, 1, 0 ], "elements": [ "Hg", "Sr" ], "elements_ratios": [ 0.5, 0.5 ], "immutable_id": "oc20-28041", "lattice_vectors": [ [ 8.19393164, 0, 0 ], [ 0, 8.19393164, 0 ], [ 0, 0, 28.67876074 ] ], "nelements": 2, "nperiodic_dimensions": 2, "nsites": 16, "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", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg" ], "system_name": "star" } ]
[ -13.52725112 ]
[]
[]
[ { "cartesian_site_positions": [ [ 0.15859568119049072, 2.048482894897461, 17.267650604248047 ] ], "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": [ [ 8.193931579589844, 0, 0 ], [ 0, 8.193931579589844, 0 ], [ 0, 0, 28.678760528564453 ] ], "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": [ [ 2.048482894897461, 2.048482894897461, 11.266655921936035 ], [ 1.9949378967285158, 2.048450469970703, 15.523428916931152 ], [ 2.048482894897461, 6.145448684692383, 11.266655921936035 ], [ 2.0259108543395996, 6.14548921585083, 15.333500862121582 ], [ 6.145448684692383, 2.048482894897461, 11.266655921936035 ], [ 6.191314220428467, 2.048442840576172, 15.528863906860353 ], [ 6.145448684692383, 6.145448684692383, 11.266655921936035 ], [ 6.179257869720459, 6.1455769538879395, 15.330035209655762 ], [ 0, 0, 13.315138816833496 ], [ 0.004177594091743232, -0.21819326281547546, 17.37486457824707 ], [ 0, 4.096965789794922, 13.315138816833496 ], [ 0.004982402082532644, 4.314897537231445, 17.37421417236328 ], [ 4.096965789794922, 0, 13.315138816833496 ], [ 4.103786468505859, -0.288576602935791, 17.527675628662113 ], [ 4.096965789794922, 4.096965789794922, 13.315138816833496 ], [ 4.104159832000732, 4.385462760925293, 17.527748107910156 ], [ -0.000991137931123376, 2.0483670234680176, 16.86187171936035 ] ], "chemical_formula_anonymous": "AB8C8", "chemical_formula_descriptive": "Sr8Hg8N1", "chemical_formula_reduced": "Hg8NSr8", "dimension_types": [ 1, 1, 1 ], "elements": [ "Hg", "N", "Sr" ], "elements_ratios": [ 0.47058823529411764, 0.058823529411764705, 0.47058823529411764 ], "immutable_id": "oc20-1865615", "lattice_vectors": [ [ 8.193931579589844, 0, 0 ], [ 0, 8.193931579589844, 0 ], [ 0, 0, 28.678760528564453 ] ], "nelements": 3, "nperiodic_dimensions": 3, "nsites": 17, "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", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "Hg", "N" ], "system_name": "Nstar" } ]
[]
[]
[]
[]
[]
Ngas + star -> Nstar
[ 1, 0, 0 ]
{ "shift": 0.25, "sites_coords": [ [ 0.16, 2.05, 17.27 ] ], "top": true }
29,227