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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4576",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4574",
"results": [
{
"id": "jvasp-112062",
"created_at": "2022-09-04T14:38:43.130181Z",
"updated_at": "2022-09-04T14:38:43.130208Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.892578 0.018107 0.447287\n0.107315 6.342959 1.737824\n0.310317 0.350223 11.456363\nTi H C O\n1 24 13 4\ndirect\n0.943160 0.943092 0.843950 Ti\n0.542461 0.493762 0.170733 H\n0.482956 0.360270 0.064602 H\n0.708789 0.248836 0.503259 H\n0.972553 0.420013 0.106060 H\n0.407679 0.409381 0.509004 H\n0.294183 0.215673 0.326096 H\n0.934638 0.219820 0.345018 H\n0.838552 0.333970 0.864894 H\n0.183621 0.059392 0.135114 H\n0.235961 0.895300 0.281355 H\n0.066033 0.603706 0.769513 H\n0.036887 0.561459 0.208525 H\n0.669371 0.064076 0.211474 H\n0.806114 0.822441 0.194113 H\n0.843076 0.136722 0.010975 H\n0.926684 0.428224 0.632473 H\n0.642818 0.604715 0.628137 H\n0.069103 0.741424 0.476046 H\n0.159545 0.257637 0.927577 H\n0.116650 0.835371 0.637902 H\n0.642994 0.935523 0.434831 H\n0.512024 0.737539 0.383171 H\n0.378848 0.751354 0.739248 H\n0.997639 0.559039 0.397952 H\n0.398577 0.485519 0.105427 C\n0.811130 0.933410 0.249455 C\n0.112368 0.430281 0.172045 C\n0.112701 0.220596 0.276877 C\n0.102138 0.021315 0.232531 C\n0.702432 0.819192 0.383560 C\n0.427445 0.691797 0.002263 C\n0.766665 0.509785 0.576331 C\n0.584349 0.339643 0.557694 C\n0.480953 0.181348 0.677900 C\n0.157597 0.762590 0.733593 C\n0.957252 0.202206 0.919697 C\n0.901205 0.656905 0.455260 C\n0.676507 0.744312 0.958430 O\n0.667114 0.067289 0.741096 O\n0.221198 0.801067 0.964555 O\n0.230395 0.161849 0.712535 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3796777980979924,
"density_atomic": 0.11942800795316737,
"volume": 351.67630039069167,
"volume_molar": 5.04248614978283,
"formula_full": "Ti1 H24 C13 O4",
"formula_reduced": "TiH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.744092674603175,
"spacegroup": 1
},
{
"id": "jvasp-114250",
"created_at": "2022-09-04T14:38:40.019267Z",
"updated_at": "2022-09-04T14:38:40.019289Z",
"structure_string": "Al2 B2\n1.0\n5.035570 0.186594 0.214865\n2.628930 -3.191665 -0.421217\n1.679491 2.236182 -2.468293\nAl B\n2 2\ndirect\n0.090701 -0.051768 0.066824 Al\n0.739610 0.716781 -0.006093 Al\n0.689327 0.246728 0.834973 B\n0.428730 0.184132 0.741300 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"B"
],
"chemical_system": "Al-B",
"density": 2.619918013766718,
"density_atomic": 0.08349539696714191,
"volume": 47.906832535620225,
"volume_molar": 7.212542222381318,
"formula_full": "Al2 B2",
"formula_reduced": "AlB",
"formula_anonymous": "AB",
"energy_above_hull": 2.136817691666667,
"spacegroup": 1
},
{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Rb",
"Ba",
"Ga",
"Se",
"Cl"
],
"chemical_system": "Ba-Cl-Ga-Rb-Se",
"density": 4.713911844609575,
"density_atomic": 0.03493233350513335,
"volume": 601.1622440543237,
"volume_molar": 17.239445968060046,
"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "RbBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 0.5543614922222223,
"spacegroup": 1
},
{
"id": "jvasp-114349",
"created_at": "2022-09-04T14:38:40.381614Z",
"updated_at": "2022-09-04T14:38:40.381645Z",
"structure_string": "Mg1 N3\n1.0\n4.477467 -0.130142 0.199258\n-0.508000 -3.601094 0.828358\n-1.644914 2.388364 -3.678222\nMg N\n1 3\ndirect\n-0.007287 0.017150 0.863252 Mg\n0.897771 0.652124 0.028751 N\n0.603383 0.478994 -0.025844 N\n0.540757 0.422510 0.186845 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"N"
],
"chemical_system": "Mg-N",
"density": 2.2273440698499227,
"density_atomic": 0.08089474129234865,
"volume": 49.44697190567981,
"volume_molar": 7.444415624294231,
"formula_full": "Mg1 N3",
"formula_reduced": "MgN3",
"formula_anonymous": "AB3",
"energy_above_hull": 3.686682200000001,
"spacegroup": 1
},
{
"id": "jvasp-116073",
"created_at": "2022-09-04T14:38:40.499938Z",
"updated_at": "2022-09-04T14:38:40.499966Z",
"structure_string": "O1 F2\n1.0\n3.876683 0.040409 0.050446\n-1.463451 -3.199467 -0.594914\n0.654549 0.291533 -3.203838\nO F\n1 2\ndirect\n0.890702 0.463533 0.844660 O\n0.184948 0.362542 0.601885 F\n0.611240 0.074459 0.069179 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
"O",
"F"
],
"chemical_system": "F-O",
"density": 2.2254629719710493,
"density_atomic": 0.0744610714615447,
"volume": 40.28950888182351,
"volume_molar": 8.087636454587045,
"formula_full": "O1 F2",
"formula_reduced": "OF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.6247980216666669,
"spacegroup": 1
},
{
"id": "jvasp-112458",
"created_at": "2022-09-04T14:38:40.532716Z",
"updated_at": "2022-09-04T14:38:40.532743Z",
"structure_string": "Mn6 O5 F7\n1.0\n4.639110 -0.007702 0.093907\n0.112684 5.595024 0.338394\n0.001192 -0.048634 7.800980\nMn O F\n6 5 7\ndirect\n0.526617 0.507394 0.000800 Mn\n0.522970 0.842903 0.669151 Mn\n0.457082 0.187630 0.348688 Mn\n0.990603 0.325072 0.675655 Mn\n0.007576 0.653490 0.310739 Mn\n0.971165 0.988165 0.992516 Mn\n0.316442 0.475212 0.225409 O\n0.300746 0.123420 0.573660 O\n0.697509 0.542703 0.768954 O\n0.812119 0.703542 0.094750 O\n0.800637 0.045084 0.778637 O\n0.804550 0.360069 0.431266 F\n0.699039 0.190348 0.120316 F\n0.704366 0.862046 0.420213 F\n0.289132 0.798862 0.896044 F\n0.194456 0.625263 0.557362 F\n0.194834 0.978975 0.216962 F\n0.210142 0.289826 0.918877 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.448141456632586,
"density_atomic": 0.08886094526851619,
"volume": 202.56367907868156,
"volume_molar": 6.777038823751597,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.425609051431993,
"spacegroup": 1
},
{
"id": "jvasp-114175",
"created_at": "2022-09-04T14:38:40.711582Z",
"updated_at": "2022-09-04T14:38:40.711613Z",
"structure_string": "Ca1 O3\n1.0\n5.000513 0.627829 0.562719\n-1.946875 -2.665708 0.268791\n1.163841 1.390417 -4.093829\nCa O\n1 3\ndirect\n0.620517 -0.145786 -0.068574 Ca\n0.698280 0.726354 0.365090 O\n0.070477 0.325071 0.454440 O\n0.121344 0.758052 0.818950 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"O"
],
"chemical_system": "Ca-O",
"density": 3.039576555612896,
"density_atomic": 0.08313146059899297,
"volume": 48.116561060981226,
"volume_molar": 7.244117589909097,
"formula_full": "Ca1 O3",
"formula_reduced": "CaO3",
"formula_anonymous": "AB3",
"energy_above_hull": 1.79658925,
"spacegroup": 1
},
{
"id": "jvasp-112384",
"created_at": "2022-09-04T14:38:40.712731Z",
"updated_at": "2022-09-04T14:38:40.712759Z",
"structure_string": "Al1 In3 Cu4 Se8\n1.0\n5.587022 0.000234 1.553120\n2.579133 6.446578 1.547392\n-0.007084 0.034854 10.859953\nAl In Cu Se\n1 3 4 8\ndirect\n0.247302 0.375830 0.124638 Al\n0.252531 0.874192 0.625431 In\n0.500978 0.249735 0.754790 In\n0.498695 0.750545 0.245020 In\n0.748997 0.616678 0.880869 Cu\n0.751637 0.133132 0.368882 Cu\n0.993254 0.001651 0.005518 Cu\n0.006392 0.498133 0.494592 Cu\n0.359896 0.682941 0.050521 Se\n0.381083 0.204187 0.547542 Se\n0.897171 0.424252 0.312914 Se\n0.876636 0.916995 0.831644 Se\n0.103522 0.311485 0.952152 Se\n0.092778 0.815875 0.435102 Se\n0.665783 0.559924 0.686189 Se\n0.623348 0.084437 0.184194 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Al",
"In",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-In-Se",
"density": 5.338980992156057,
"density_atomic": 0.04091574880765878,
"volume": 391.0474686706712,
"volume_molar": 14.718393126102953,
"formula_full": "Al1 In3 Cu4 Se8",
"formula_reduced": "AlIn3(CuSe2)4",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 0.7214482152083332,
"spacegroup": 1
},
{
"id": "jvasp-112431",
"created_at": "2022-09-04T14:38:40.736953Z",
"updated_at": "2022-09-04T14:38:40.736979Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.282762 -0.001789 1.472667\n1.316701 5.246846 1.527412\n-0.045179 -0.027511 7.199487\nMn O F\n6 5 7\ndirect\n0.707801 0.676483 0.838397 Mn\n0.309929 0.367072 0.668407 Mn\n0.672461 0.614676 0.306419 Mn\n0.303574 0.333439 0.172474 Mn\n0.994688 0.995611 0.495932 Mn\n0.008672 0.008393 0.001818 Mn\n0.962954 0.327358 0.326243 O\n0.410263 0.429547 0.381060 O\n0.803886 0.776008 0.026247 O\n0.217197 0.247732 0.956656 O\n0.033029 0.667115 0.667924 O\n0.389691 0.934090 0.329681 F\n0.910271 0.861497 0.308732 F\n0.592496 0.567089 0.646195 F\n0.065101 0.123695 0.695101 F\n0.601660 0.056154 0.663924 F\n0.334622 0.716985 0.990590 F\n0.681695 0.297065 0.024204 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.503154852446902,
"density_atomic": 0.08995995311306255,
"volume": 200.08903269855446,
"volume_molar": 6.6942462191274315,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.42452182920977,
"spacegroup": 1
},
{
"id": "jvasp-114462",
"created_at": "2022-09-04T14:38:40.786247Z",
"updated_at": "2022-09-04T14:38:40.786278Z",
"structure_string": "B1 Br2\n1.0\n3.937706 -0.280176 0.394636\n0.518596 -5.867513 0.184436\n-1.351410 0.253110 -3.722997\nB Br\n1 2\ndirect\n0.054292 0.876172 0.946264 B\n0.157072 0.549256 0.939770 Br\n0.593194 0.019561 0.533874 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"B",
"Br"
],
"chemical_system": "B-Br",
"density": 3.443116704836752,
"density_atomic": 0.036458307908497606,
"volume": 82.28577166908967,
"volume_molar": 16.517883317882603,
"formula_full": "B1 Br2",
"formula_reduced": "BBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.360623597777778,
"spacegroup": 1
},
{
"id": "jvasp-112440",
"created_at": "2022-09-04T14:38:40.849264Z",
"updated_at": "2022-09-04T14:38:40.849295Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.508307 -0.003263 0.052823\n-0.070096 7.434064 -0.557653\n-0.010926 -0.014348 5.413891\nFe O F\n6 7 5\ndirect\n0.550317 0.651808 0.184048 Fe\n0.494305 0.005083 0.501614 Fe\n0.512208 0.341021 0.814845 Fe\n0.973402 0.688689 0.673270 Fe\n0.968034 0.316143 0.354962 Fe\n0.000560 0.985017 -0.006038 Fe\n0.200241 0.903616 0.700541 O\n0.301254 0.235107 0.531206 O\n0.701167 0.420568 0.123808 O\n0.807833 0.087218 0.284238 O\n0.801172 0.771392 0.963473 O\n0.796138 0.455419 0.633905 O\n0.695050 0.778596 0.475163 O\n0.215684 0.221172 0.023696 F\n0.726344 0.098929 0.806463 F\n0.276732 0.576721 0.871899 F\n0.292284 0.888852 0.186894 F\n0.187261 0.574644 0.376009 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.961630095569336,
"density_atomic": 0.09922067560559591,
"volume": 181.41380201391033,
"volume_molar": 6.069441397414109,
"formula_full": "Fe6 O7 F5",
"formula_reduced": "Fe6O7F5",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.473899384027777,
"spacegroup": 1
},
{
"id": "jvasp-112013",
"created_at": "2022-09-04T14:38:41.016630Z",
"updated_at": "2022-09-04T14:38:41.016653Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.431990 -0.361678 1.841441\n2.182701 4.167497 -0.057615\n0.177126 -0.262143 5.810729\nZn H C O\n1 2 3 4\ndirect\n0.178622 0.751172 0.602752 Zn\n0.376347 0.497211 0.019623 H\n0.296552 0.211793 0.197742 H\n0.864378 0.632112 0.303217 C\n0.200039 0.388496 0.099801 C\n0.156777 0.235162 0.891204 C\n0.606046 0.631325 0.290210 O\n0.844412 0.818293 0.478853 O\n0.119495 0.980225 0.916877 O\n0.155468 0.352779 0.698685 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.540868325816888,
"density_atomic": 0.09137681821531964,
"volume": 109.4369468680347,
"volume_molar": 6.5904469838394615,
"formula_full": "Zn1 H2 C3 O4",
"formula_reduced": "ZnH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.656632439999999,
"spacegroup": 1
}
]
}