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{
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"results": [
{
"id": "mp-770954",
"created_at": "2022-09-04T14:39:08.626334Z",
"structure_string": "Li4 Nb2 V3 Cr3 O16\n1.0\n3.002132 5.218525 0.000000\n-3.002132 5.218525 0.000000\n0.000000 0.087820 9.683476\nLi Nb V Cr O\n4 2 3 3 16\ndirect\n0.666513 0.666513 0.098906 Li\n0.000548 0.000548 0.007863 Li\n0.001254 0.001254 0.508036 Li\n0.332462 0.332462 0.602271 Li\n0.665872 0.665872 0.506939 Nb\n0.331161 0.331161 0.005426 Nb\n0.828708 0.828708 0.782296 V\n0.171770 0.656855 0.283869 V\n0.656855 0.171770 0.283869 V\n0.340905 0.828753 0.785313 Cr\n0.828753 0.340905 0.785313 Cr\n0.169414 0.169414 0.285288 Cr\n0.335581 0.832473 0.406606 O\n0.519604 0.519604 0.660739 O\n0.667324 0.667324 0.891230 O\n0.999269 0.999269 0.694735 O\n0.999619 0.999619 0.195327 O\n0.832473 0.335581 0.406606 O\n0.516023 0.959142 0.656474 O\n0.959142 0.516023 0.656474 O\n0.166211 0.166211 0.904580 O\n0.832182 0.832182 0.408650 O\n0.040446 0.476588 0.157301 O\n0.476588 0.040446 0.157301 O\n0.332741 0.332741 0.391985 O\n0.170325 0.663880 0.907404 O\n0.479708 0.479708 0.154556 O\n0.663880 0.170325 0.907404 O\n",
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],
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"formula_full": "Li4 Nb2 V3 Cr3 O16",
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"spacegroup": 8
},
{
"id": "mp-1196230",
"created_at": "2022-09-04T14:39:10.978420Z",
"structure_string": "Pb6 C12 N12 O16\n1.0\n3.517473 8.016270 0.000000\n-3.517473 8.016270 0.000000\n0.000000 6.002102 10.388197\nPb C N O\n6 12 12 16\ndirect\n0.701153 0.053933 0.063406 Pb\n0.053933 0.701153 0.563406 Pb\n0.917212 0.541417 0.290035 Pb\n0.541417 0.917212 0.790035 Pb\n0.563034 0.033983 0.427458 Pb\n0.033983 0.563034 0.927458 Pb\n0.463712 0.429201 0.236132 C\n0.429201 0.463712 0.736132 C\n0.594671 0.627270 0.127143 C\n0.627270 0.594671 0.627143 C\n0.682405 0.388838 0.326502 C\n0.388838 0.682405 0.826502 C\n0.034767 0.947073 0.226566 C\n0.947073 0.034767 0.726566 C\n0.167739 0.146681 0.121973 C\n0.146681 0.167739 0.621973 C\n0.944915 0.195056 0.029317 C\n0.195056 0.944915 0.529317 C\n0.471865 0.578734 0.135643 N\n0.578734 0.471865 0.635643 N\n0.561747 0.334767 0.335699 N\n0.334767 0.561747 0.835699 N\n0.693658 0.539831 0.222249 N\n0.539831 0.693658 0.722249 N\n0.160069 0.991929 0.218796 N\n0.991929 0.160069 0.718796 N\n0.933553 0.041681 0.131091 N\n0.041681 0.933553 0.631091 N\n0.067310 0.246084 0.021832 N\n0.246084 0.067310 0.521832 N\n0.375177 0.350498 0.244950 O\n0.350498 0.375177 0.744950 O\n0.629434 0.750855 0.023181 O\n0.750855 0.629434 0.523181 O\n0.788580 0.302164 0.408314 O\n0.302164 0.788580 0.908314 O\n0.000451 0.821052 0.327785 O\n0.821052 0.000451 0.827785 O\n0.255712 0.221598 0.116946 O\n0.221598 0.255712 0.616946 O\n0.836265 0.288686 0.947599 O\n0.288686 0.836265 0.447599 O\n0.894882 0.657723 0.778522 O\n0.657723 0.894882 0.278522 O\n0.701605 0.954031 0.572460 O\n0.954031 0.701605 0.072460 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-N-O-Pb",
"density": 5.134403402244339,
"density_atomic": 0.07852077006607308,
"volume": 585.8322576471455,
"volume_molar": 7.669487646303689,
"formula_full": "Pb6 C12 N12 O16",
"formula_reduced": "Pb3C6(N3O4)2",
"formula_anonymous": "A3B6C6D8",
"energy": -348.66896238000004,
"energy_per_atom": -7.5797600517391315,
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"updated_at": "2021-11-28T01:34:35.828000Z",
"spacegroup": 9
},
{
"id": "mp-1247386",
"created_at": "2022-09-04T14:39:07.946310Z",
"structure_string": "Rb12 B4 N8\n1.0\n6.902229 0.000000 0.015703\n0.000000 9.187251 0.000000\n-3.527305 0.000000 8.848101\nRb B N\n12 4 8\ndirect\n0.253256 0.046958 0.995544 Rb\n0.746744 0.546958 0.504456 Rb\n0.746744 0.953042 0.004456 Rb\n0.253256 0.453042 0.495544 Rb\n0.233324 0.461435 0.886208 Rb\n0.766675 0.961435 0.613792 Rb\n0.766675 0.538565 0.113792 Rb\n0.233324 0.038565 0.386208 Rb\n0.741677 0.295352 0.810626 Rb\n0.258323 0.795352 0.689374 Rb\n0.258323 0.704648 0.189374 Rb\n0.741677 0.204648 0.310626 Rb\n0.207505 0.174745 0.681225 B\n0.792495 0.674745 0.818775 B\n0.792495 0.825255 0.318775 B\n0.207505 0.325255 0.181225 B\n0.390138 0.099027 0.729213 N\n0.609862 0.599027 0.770787 N\n0.609862 0.900973 0.270787 N\n0.390138 0.400973 0.229213 N\n0.025427 0.251090 0.634049 N\n0.974573 0.751090 0.865951 N\n0.974573 0.748910 0.365951 N\n0.025427 0.248910 0.134049 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"B",
"N"
],
"chemical_system": "B-N-Rb",
"density": 3.4917859599867396,
"density_atomic": 0.04273586680271719,
"volume": 561.5891707729222,
"volume_molar": 14.091537648692567,
"formula_full": "Rb12 B4 N8",
"formula_reduced": "Rb3BN2",
"formula_anonymous": "AB2C3",
"energy": -116.4868633,
"energy_per_atom": -4.853619304166666,
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"updated_at": "2021-11-28T01:34:40.873000Z",
"spacegroup": 14
},
{
"id": "mp-1205447",
"created_at": "2022-09-04T14:39:07.590242Z",
"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 8.04020916087256,
"density_atomic": 0.08807771642686632,
"volume": 181.6577523701503,
"volume_molar": 6.837303468239179,
"formula_full": "Mo8 N8",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -155.55013562,
"energy_per_atom": -9.72188347625,
"energy_above_hull": null,
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"energy_uncorrected": -152.66213562,
"band_gap": 0.0,
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"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.442000Z",
"spacegroup": 12
},
{
"id": "mp-1022058",
"created_at": "2022-09-04T14:39:08.655048Z",
"structure_string": "Mg12 Cu2 Bi2\n1.0\n5.021314 0.000000 0.000000\n0.000000 6.204715 0.000000\n0.000000 0.000000 11.468683\nMg Cu Bi\n12 2 2\ndirect\n0.000000 0.755692 0.073401 Mg\n0.000000 0.244308 0.073401 Mg\n0.000000 0.000000 0.326441 Mg\n0.500000 0.259292 0.407991 Mg\n0.500000 0.740708 0.407991 Mg\n0.500000 0.000000 0.167781 Mg\n0.000000 0.255692 0.573401 Mg\n0.000000 0.744308 0.573401 Mg\n0.000000 0.500000 0.826441 Mg\n0.500000 0.759292 0.907991 Mg\n0.500000 0.240708 0.907991 Mg\n0.500000 0.500000 0.667781 Mg\n0.000000 0.500000 0.380264 Cu\n0.000000 0.000000 0.880264 Cu\n0.500000 0.500000 0.162730 Bi\n0.500000 0.000000 0.662730 Bi\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Bi-Cu-Mg",
"density": 3.88841619664267,
"density_atomic": 0.0447782602159083,
"volume": 357.31624951153657,
"volume_molar": 13.448804689960966,
"formula_full": "Mg12 Cu2 Bi2",
"formula_reduced": "Mg6CuBi",
"formula_anonymous": "ABC6",
"energy": -35.1382633,
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"updated_at": "2021-11-28T01:34:26.492000Z",
"spacegroup": 38
},
{
"id": "mp-1147568",
"created_at": "2022-09-04T14:39:09.956347Z",
"structure_string": "Sr3 Fe2 O4 F3\n1.0\n-2.016310 2.016310 10.562786\n2.016310 -2.016310 10.562786\n2.016310 2.016310 -10.562786\nSr Fe O F\n3 2 4 3\ndirect\n0.500000 0.500000 0.000000 Sr\n0.671979 0.671979 0.000000 Sr\n0.328021 0.328021 0.000000 Sr\n0.901361 0.901361 0.000000 Fe\n0.098639 0.098639 0.000000 Fe\n0.899983 0.399983 0.500000 O\n0.600017 0.100017 0.500000 O\n0.100017 0.600017 0.500000 O\n0.399983 0.899983 0.500000 O\n0.000000 0.000000 0.000000 F\n0.791170 0.791170 0.000000 F\n0.208830 0.208830 0.000000 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O-Sr",
"density": 4.790459752545326,
"density_atomic": 0.0698599331142322,
"volume": 171.77228011910736,
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"formula_full": "Sr3 Fe2 O4 F3",
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"spacegroup": 139
},
{
"id": "mp-1175969",
"created_at": "2022-09-04T14:39:09.958572Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.825611 -0.093843 1.901801\n2.079340 9.792615 -2.239144\n-0.168356 -0.090971 5.942733\nLi Mn Co O\n9 2 5 16\ndirect\n0.498387 0.128012 0.939539 Li\n0.499132 0.379447 0.314011 Li\n0.487786 0.621813 0.679613 Li\n0.509685 0.866442 0.049769 Li\n0.500500 0.131283 0.445392 Li\n0.503869 0.376940 0.812756 Li\n0.492331 0.627453 0.198332 Li\n0.500043 0.865892 0.556316 Li\n0.005565 0.745591 0.623516 Li\n0.995027 0.998035 0.993789 Mn\n0.994362 0.997226 0.496515 Mn\n0.995605 0.253198 0.374219 Co\n0.007440 0.500890 0.752031 Co\n0.999155 0.748493 0.125014 Co\n0.001979 0.251113 0.874635 Co\n0.006825 0.504842 0.260560 Co\n0.236429 0.067218 0.738825 O\n0.223424 0.320074 0.116223 O\n0.234930 0.558170 0.489517 O\n0.230923 0.819867 0.869360 O\n0.204246 0.064915 0.214317 O\n0.226050 0.314465 0.610251 O\n0.234208 0.572363 0.000439 O\n0.210137 0.815511 0.327503 O\n0.767509 0.181713 0.133474 O\n0.771221 0.433188 0.511671 O\n0.799707 0.682428 0.926271 O\n0.756741 0.929995 0.253244 O\n0.769274 0.184502 0.633352 O\n0.780436 0.430588 0.007071 O\n0.774318 0.682885 0.383237 O\n0.782755 0.945447 0.789239 O\n",
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],
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"density": 4.23119787088423,
"density_atomic": 0.11277816891586093,
"volume": 283.7428582820303,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.23380246,
"energy_per_atom": -6.507306326875,
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"updated_at": "2021-11-28T01:34:43.570000Z",
"spacegroup": 1
},
{
"id": "mp-1100436",
"created_at": "2022-09-04T14:39:08.676981Z",
"structure_string": "Li1 In1 Si1\n1.0\n0.000000 3.052765 3.052765\n3.052765 0.000000 3.052765\n3.052765 3.052765 0.000000\nLi In Si\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
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"elements": [
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"In",
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],
"chemical_system": "In-Li-Si",
"density": 4.373003119401646,
"density_atomic": 0.05272433824008867,
"volume": 56.89971842489559,
"volume_molar": 11.421937118636224,
"formula_full": "Li1 In1 Si1",
"formula_reduced": "LiInSi",
"formula_anonymous": "ABC",
"energy": -9.58250671,
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"spacegroup": 216
},
{
"id": "mp-1233810",
"created_at": "2022-09-04T14:39:07.962455Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-5.001650 0.148482 -0.005755\n-0.152108 4.429932 -9.503398\n0.146269 -4.641421 -3.269303\nMg V O F\n1 8 8 8\ndirect\n0.521949 0.646056 0.570034 Mg\n0.493877 0.261091 0.753438 V\n0.530898 0.004452 0.516296 V\n0.484422 0.781296 0.069679 V\n0.502637 0.483728 0.033762 V\n0.990519 0.230769 0.276919 V\n0.039007 0.776787 0.716361 V\n0.003397 0.497249 0.491553 V\n0.025213 0.006416 0.018338 V\n0.829269 0.069844 0.304952 O\n0.697565 0.819727 0.556807 O\n0.670039 0.571343 0.292966 O\n0.687721 0.319866 0.034860 O\n0.324981 0.439100 0.696878 O\n0.335589 0.652872 0.878583 O\n0.323680 0.178254 0.494059 O\n0.261454 0.917314 0.767527 O\n0.837082 0.568253 0.772540 F\n0.822550 0.320225 0.546152 F\n0.879778 0.818920 0.025066 F\n0.700042 0.081135 0.797557 F\n0.346526 0.933361 0.243828 F\n0.159736 0.683045 0.418558 F\n0.199541 0.189348 0.982025 F\n0.165859 0.424551 0.217449 F\n",
"nsites": 25,
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"elements": [
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},
{
"id": "mp-1042855",
"created_at": "2022-09-04T14:39:09.975171Z",
"structure_string": "Ca4 Mo6 O16\n1.0\n3.226366 -5.588230 0.000000\n3.226366 5.588230 0.000000\n0.000000 0.000000 10.367043\nCa Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.027308 Ca\n0.333333 0.666667 0.527308 Ca\n0.666667 0.333333 0.413699 Ca\n0.333333 0.666667 0.913699 Ca\n0.671912 0.835956 0.244487 Mo\n0.835956 0.164044 0.744487 Mo\n0.164044 0.328088 0.244487 Mo\n0.835956 0.671912 0.744487 Mo\n0.328088 0.164044 0.744487 Mo\n0.164044 0.835956 0.244487 Mo\n0.838394 0.161606 0.157504 O\n0.676787 0.838394 0.657504 O\n0.161606 0.323213 0.657504 O\n0.838394 0.676787 0.157504 O\n0.323213 0.161606 0.157504 O\n0.161606 0.838394 0.657504 O\n0.525844 0.474156 0.854513 O\n0.051688 0.525844 0.354513 O\n0.474156 0.948312 0.354513 O\n0.525844 0.051688 0.854513 O\n0.000000 0.000000 0.347466 O\n0.000000 0.000000 0.847466 O\n0.333333 0.666667 0.135518 O\n0.948312 0.474156 0.854513 O\n0.474156 0.525844 0.354513 O\n0.666667 0.333333 0.635518 O\n",
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"elements": [
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],
"chemical_system": "Ca-Mo-O",
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"density_atomic": 0.06955054661850057,
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"formula_full": "Ca4 Mo6 O16",
"formula_reduced": "Ca2Mo3O8",
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"energy_uncorrected": -185.78339799,
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"updated_at": "2021-11-28T01:34:28.024000Z",
"spacegroup": 186
},
{
"id": "mp-754035",
"created_at": "2022-09-04T14:39:09.984365Z",
"structure_string": "Li4 Fe2 Ni3 O10\n1.0\n5.042113 0.000000 0.000000\n-0.822561 5.014876 0.000000\n-2.443855 -2.149529 7.051849\nLi Fe Ni O\n4 2 3 10\ndirect\n0.075666 0.770294 0.586970 Li\n0.699064 0.600266 0.217401 Li\n0.300936 0.399734 0.782599 Li\n0.924334 0.229706 0.413030 Li\n0.302623 0.897051 0.312972 Fe\n0.697377 0.102949 0.687028 Fe\n0.500000 0.000000 0.000000 Ni\n0.099199 0.299913 0.097790 Ni\n0.900801 0.700087 0.902210 Ni\n0.898468 0.941372 0.136929 O\n0.697338 0.888512 0.446942 O\n0.281721 0.670069 0.046161 O\n0.090780 0.542066 0.319925 O\n0.539027 0.776691 0.781321 O\n0.460973 0.223309 0.218679 O\n0.909220 0.457934 0.680075 O\n0.718279 0.329931 0.953839 O\n0.302662 0.111488 0.553058 O\n0.101532 0.058628 0.863071 O\n",
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"density_atomic": 0.10655597891425948,
"volume": 178.31003190621894,
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"formula_full": "Li4 Fe2 Ni3 O10",
"formula_reduced": "Li4Fe2Ni3O10",
"formula_anonymous": "A2B3C4D10",
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"spacegroup": 2
},
{
"id": "mp-1246083",
"created_at": "2022-09-04T14:39:11.266221Z",
"structure_string": "Co6 Pb6 N10\n1.0\n5.792697 -0.081517 0.155890\n-0.769088 7.479486 0.209206\n-1.769261 -2.765664 7.384854\nCo Pb N\n6 6 10\ndirect\n0.910090 0.313730 0.974981 Co\n0.089910 0.686270 0.025019 Co\n0.674579 0.983645 0.592866 Co\n0.325421 0.016355 0.407134 Co\n0.121224 0.928762 0.732865 Co\n0.878776 0.071238 0.267135 Co\n0.765311 0.451157 0.577720 Pb\n0.234689 0.548843 0.422280 Pb\n0.639467 0.826611 0.880156 Pb\n0.360533 0.173389 0.119844 Pb\n0.705125 0.668150 0.250566 Pb\n0.294875 0.331850 0.749434 Pb\n0.938496 0.137606 0.770899 N\n0.061504 0.862394 0.229101 N\n0.835648 0.781258 0.594135 N\n0.164352 0.218742 0.405865 N\n0.808277 0.515589 0.893048 N\n0.191723 0.484411 0.106952 N\n0.364399 0.977830 0.626243 N\n0.635601 0.022170 0.373757 N\n0.198148 0.813654 0.896220 N\n0.801852 0.186346 0.103780 N\n",
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"elements": [
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],
"chemical_system": "Co-N-Pb",
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"volume": 325.2724169032904,
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"formula_full": "Co6 Pb6 N10",
"formula_reduced": "Co3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -140.62878281000002,
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}
]
}