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{
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"results": [
{
"id": "jvasp-112822",
"created_at": "2022-09-04T14:38:44.439691Z",
"updated_at": "2022-09-04T14:38:44.439735Z",
"structure_string": "Li3 Fe4 O3 F9\n1.0\n5.398554 0.034157 -0.985384\n-1.048382 5.484273 -0.845413\n0.136343 0.291554 6.660006\nLi Fe O F\n3 4 3 9\ndirect\n0.040885 0.005002 0.032243 Li\n0.820822 0.634150 0.343186 Li\n0.262988 0.590740 0.142613 Li\n0.745740 0.433461 0.840612 Fe\n0.165116 0.353395 0.612685 Fe\n0.596963 0.145836 0.365889 Fe\n0.393159 0.860298 0.661984 Fe\n0.474053 0.584697 0.765779 O\n0.807492 0.355486 0.568805 O\n0.339910 0.121760 0.512609 O\n0.894722 0.669724 0.076438 F\n0.628944 0.095822 0.868230 F\n0.099858 0.333955 0.909118 F\n0.886178 0.147608 0.242414 F\n0.177222 0.612596 0.421868 F\n0.091539 0.853987 0.766227 F\n0.518418 0.406493 0.231613 F\n0.674496 0.867458 0.485797 F\n0.381483 0.927528 0.151905 F\n",
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"elements": [
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"volume": 199.7869715732085,
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"formula_full": "Li3 Fe4 O3 F9",
"formula_reduced": "Li3Fe4(OF3)3",
"formula_anonymous": "A3B3C4D9",
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"spacegroup": 1
},
{
"id": "jvasp-112089",
"created_at": "2022-09-04T14:38:44.392384Z",
"updated_at": "2022-09-04T14:38:44.392413Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.418654 -0.233889 2.088257\n-0.014597 6.193485 2.486530\n0.080037 -0.147670 7.073518\nH C S N O\n6 6 2 2 2\ndirect\n0.531838 0.160365 0.015157 H\n0.537657 0.253884 0.579811 H\n0.598977 0.435653 0.869710 H\n0.531801 0.660365 0.515153 H\n0.537621 0.753879 0.079807 H\n0.598941 0.935654 0.369707 H\n0.127895 0.254869 0.846178 C\n0.127857 0.754878 0.346170 C\n0.618531 0.778790 0.344942 C\n0.949053 0.748615 0.219524 C\n0.618568 0.278789 0.844947 C\n0.949089 0.248615 0.719528 C\n0.094598 0.213035 0.479079 S\n0.094561 0.713024 0.979079 S\n0.434084 0.266113 0.736125 N\n0.434049 0.766115 0.236119 N\n-0.008444 0.751456 0.543032 O\n-0.008408 0.251438 0.043041 O\n",
"nsites": 18,
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"elements": [
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"S",
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],
"chemical_system": "C-H-N-O-S",
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"density_atomic": 0.09273516121725904,
"volume": 194.10113449665303,
"volume_molar": 6.493913075636312,
"formula_full": "H6 C6 S2 N2 O2",
"formula_reduced": "H3C3SNO",
"formula_anonymous": "ABCD3E3",
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"spacegroup": 1
},
{
"id": "jvasp-103922",
"created_at": "2022-09-04T14:37:07.702987Z",
"updated_at": "2022-09-04T14:37:07.703014Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.984261 -0.089927 0.998567\n2.263632 3.978225 0.677652\n0.191073 -0.356537 11.654953\nZn H C O\n1 10 7 4\ndirect\n0.820449 0.869417 0.816495 Zn\n0.266747 0.101557 0.430833 H\n0.417003 0.121091 0.200851 H\n0.926301 0.307339 0.202311 H\n0.799469 0.781837 0.323888 H\n0.290810 0.598431 0.320292 H\n0.437768 0.637361 0.102249 H\n0.954643 0.817017 0.099565 H\n0.134685 0.624048 0.534865 H\n0.645169 0.758629 0.556720 H\n0.772635 0.286696 0.438043 H\n0.929760 0.341385 0.659839 C\n0.927569 0.533194 0.544562 C\n0.006289 0.343394 0.433721 C\n0.060364 0.539545 0.320947 C\n0.156448 0.362712 0.204891 C\n0.213252 0.575572 0.098212 C\n0.331328 0.432629 0.975178 C\n0.282866 0.635823 0.888611 O\n0.980338 0.426623 0.750198 O\n0.884807 0.085476 0.661800 O\n0.488807 0.117540 0.964355 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
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"density": 1.9905940077669384,
"density_atomic": 0.11796697048920878,
"volume": 186.4928793946818,
"volume_molar": 5.104938047511261,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
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{
"id": "jvasp-101799",
"created_at": "2022-09-04T14:37:07.768578Z",
"updated_at": "2022-09-04T14:37:07.768598Z",
"structure_string": "H12 C12 S2 O2\n1.0\n5.634312 -0.096339 1.126032\n0.299914 6.939423 2.038735\n-0.077969 -0.046931 7.495953\nH C S O\n12 12 2 2\ndirect\n0.672919 0.037573 0.794543 H\n0.235380 0.246518 0.427980 H\n0.400974 0.125525 0.088380 H\n0.565298 0.053390 0.431010 H\n0.749747 0.316428 0.359996 H\n0.831053 0.249832 0.942855 H\n0.309512 0.225343 0.800862 H\n0.058321 0.570691 0.814978 H\n0.070114 0.385240 0.572602 H\n0.152175 0.301199 0.113690 H\n0.984153 0.942703 0.747450 H\n0.974210 0.641971 0.268192 H\n0.647844 0.773221 0.383333 C\n0.246439 0.318793 0.537694 C\n0.339652 0.275966 0.065168 C\n0.709726 0.966574 0.367878 C\n0.796267 0.914539 0.799449 C\n0.721890 0.732336 0.864144 C\n0.667443 0.450359 0.384908 C\n0.497275 0.418559 0.992436 C\n0.789203 0.622678 0.336070 C\n0.867983 0.559496 0.865050 C\n0.749916 0.393417 0.931098 C\n0.431340 0.469474 0.466415 C\n0.424839 0.666382 0.959780 S\n0.363385 0.699177 0.483168 S\n0.905307 0.036423 0.293388 O\n0.301358 0.168726 0.696505 O\n",
"nsites": 28,
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"density_atomic": 0.09509328391784197,
"volume": 294.4477133021428,
"volume_molar": 6.332877057020101,
"formula_full": "H12 C12 S2 O2",
"formula_reduced": "H6C6SO",
"formula_anonymous": "ABC6D6",
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"spacegroup": 1
},
{
"id": "jvasp-47953",
"created_at": "2022-09-04T14:37:08.078128Z",
"updated_at": "2022-09-04T14:37:08.078163Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.531789 0.003745 -0.013254\n1.705158 5.392553 -0.002147\n1.933444 1.464303 6.775890\nMn O F\n6 5 7\ndirect\n0.708291 0.673004 0.837693 Mn\n0.310838 0.366972 0.669100 Mn\n0.672630 0.616166 0.310500 Mn\n0.302606 0.336620 0.173038 Mn\n0.996332 0.996633 0.495539 Mn\n0.007180 0.007470 0.000995 Mn\n0.963746 0.330397 0.328850 O\n0.411477 0.430780 0.379172 O\n0.797536 0.767504 0.032969 O\n0.216380 0.248094 0.958484 O\n0.033720 0.666798 0.667614 O\n0.388279 0.936379 0.330904 F\n0.909988 0.865314 0.306551 F\n0.595285 0.569563 0.638457 F\n0.068973 0.120917 0.697205 F\n0.605763 0.056231 0.666192 F\n0.333820 0.715308 0.986163 F\n0.677153 0.295849 0.020574 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.455984289132611,
"density_atomic": 0.0890176222798769,
"volume": 202.2071533589932,
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"formula_full": "Mn6 O5 F7",
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"formula_anonymous": "A5B6C7",
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},
{
"id": "jvasp-48641",
"created_at": "2022-09-04T14:37:08.270153Z",
"updated_at": "2022-09-04T14:37:08.270168Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n-5.231648 0.055951 0.736701\n2.414406 4.811970 -1.672192\n1.181901 -0.320606 -9.322445\nLi Mn O F\n3 5 1 11\ndirect\n0.513215 0.532226 0.497011 Li\n0.767926 0.259581 0.256304 Li\n0.299346 0.805024 0.775598 Li\n0.441936 0.710480 0.147754 Mn\n0.986448 0.014686 -0.000221 Mn\n0.947952 0.265934 0.637680 Mn\n0.209962 0.988032 0.410901 Mn\n0.667474 0.504569 0.893120 Mn\n0.567341 0.763107 0.953135 O\n0.402313 0.512622 0.682796 F\n0.048372 0.260395 0.440960 F\n-0.004155 0.576507 0.110821 F\n0.956628 0.379039 0.847965 F\n0.447521 0.832471 0.350821 F\n0.433932 0.147699 0.052766 F\n0.031421 0.931471 0.792758 F\n0.523804 0.385271 0.310066 F\n0.913500 0.012868 0.209584 F\n0.921201 0.652888 0.542373 F\n0.498499 0.089526 0.612689 F\n",
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"elements": [
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],
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"density": 3.695468807182653,
"density_atomic": 0.0855133315969709,
"volume": 233.8816606311296,
"volume_molar": 7.042341407516064,
"formula_full": "Li3 Mn5 O1 F11",
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"formula_anonymous": "AB3C5D11",
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{
"id": "jvasp-101800",
"created_at": "2022-09-04T14:37:08.371057Z",
"updated_at": "2022-09-04T14:37:08.371074Z",
"structure_string": "H8 C14 S4 O2\n1.0\n3.962193 0.033696 0.626790\n0.235164 8.165744 2.367166\n0.098067 -0.078464 10.183347\nH C S O\n8 14 4 2\ndirect\n0.732287 0.079810 0.854766 H\n0.232283 0.579810 0.354766 H\n0.630251 0.310159 0.468843 H\n0.130252 0.810159 0.968843 H\n0.937631 0.144592 0.295314 H\n0.437632 0.644592 0.795314 H\n0.409882 0.193748 0.771502 H\n0.909878 0.693748 0.271501 H\n0.816275 0.334836 0.772409 C\n0.316272 0.834835 0.272408 C\n0.810063 0.343355 0.918651 C\n0.310062 0.843354 0.418652 C\n0.188060 0.676247 0.261787 C\n0.688063 0.176247 0.761787 C\n0.323632 0.623707 0.134084 C\n0.613735 0.468098 0.971465 C\n0.113736 0.968096 0.471465 C\n0.280117 0.697441 0.998439 C\n0.780118 0.197441 0.498439 C\n0.441953 0.608649 0.905981 C\n0.941951 0.108649 0.405981 C\n0.823633 0.123708 0.634084 C\n0.065982 0.945879 0.648102 S\n0.565981 0.445880 0.148101 S\n0.487374 0.982233 0.147749 S\n0.987376 0.482233 0.647749 S\n0.487269 0.736685 0.489151 O\n0.987270 0.236686 0.989152 O\n",
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"density_atomic": 0.08494523091353896,
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"formula_full": "H8 C14 S4 O2",
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{
"id": "jvasp-54730",
"created_at": "2022-09-04T14:37:08.484334Z",
"updated_at": "2022-09-04T14:37:08.484355Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.029885 -0.057740 -0.011849\n-0.067915 6.430280 0.119756\n0.005342 1.407262 7.536684\nMo H O\n2 8 10\ndirect\n0.041362 0.987346 0.280352 Mo\n0.894536 0.039759 0.773283 Mo\n0.973633 0.437782 0.261502 H\n0.772225 0.387733 0.582866 H\n0.286334 0.408617 0.543496 H\n0.012431 0.651039 0.717779 H\n0.291806 0.429981 0.028588 H\n0.766081 0.368881 0.096263 H\n0.573240 0.576535 0.906017 H\n0.495019 0.589473 0.403595 H\n0.970849 0.333453 0.670332 O\n0.963937 0.038895 0.001225 O\n0.977003 0.014922 0.504455 O\n0.507844 0.431749 -0.033089 O\n0.491965 0.441548 0.467444 O\n0.474573 0.013064 0.259420 O\n0.466860 0.043430 0.755234 O\n0.972506 0.716644 0.294287 O\n0.970603 0.332259 0.183648 O\n0.955814 0.736981 0.804997 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.0714881857420226,
"density_atomic": 0.10277858336973389,
"volume": 194.5930693367542,
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"formula_full": "Mo2 H8 O10",
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"spacegroup": 1
},
{
"id": "jvasp-11321",
"created_at": "2022-09-04T14:37:08.622703Z",
"updated_at": "2022-09-04T14:37:08.622729Z",
"structure_string": "Zn2 Sb2 F10\n1.0\n5.152903 0.191607 1.218077\n-1.392738 4.788259 0.695479\n0.057869 -1.292264 7.943801\nZn Sb F\n2 2 10\ndirect\n0.383976 0.556674 0.222189 Zn\n0.732943 0.574151 0.781469 Zn\n0.043074 0.082920 0.013871 Sb\n0.480314 0.073090 0.513767 Sb\n0.070883 0.840476 0.788995 F\n0.784009 -0.022596 0.344810 F\n0.605787 0.875664 0.686250 F\n0.817612 0.256634 0.901831 F\n0.350623 0.325761 0.841998 F\n0.785119 0.394133 0.557653 F\n0.635367 0.741073 0.026926 F\n0.320395 0.657863 0.454872 F\n0.059451 0.481541 0.135327 F\n0.416601 0.178632 0.232096 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Sb",
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],
"chemical_system": "F-Sb-Zn",
"density": 4.579732090462092,
"density_atomic": 0.06842140769357001,
"volume": 204.61432279645524,
"volume_molar": 8.801544667088073,
"formula_full": "Zn2 Sb2 F10",
"formula_reduced": "ZnSbF5",
"formula_anonymous": "ABC5",
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"spacegroup": 1
},
{
"id": "jvasp-101906",
"created_at": "2022-09-04T14:37:08.770355Z",
"updated_at": "2022-09-04T14:37:08.770371Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.885842 0.207391 -0.089895\n1.446823 4.436020 0.287816\n-0.666265 0.015568 8.326923\nZn H C O\n1 6 5 4\ndirect\n0.966844 0.738697 0.754514 Zn\n-0.002822 0.366586 0.370063 H\n0.447870 0.351169 0.439564 H\n0.283491 0.907346 0.206283 H\n0.093058 0.456514 0.084884 H\n0.728406 0.907672 0.274477 H\n0.537846 0.448838 0.145649 H\n0.322547 -0.011763 0.537953 C\n0.287794 0.210376 0.395849 C\n0.435067 0.055957 0.245591 C\n0.383624 0.299530 0.109128 C\n0.511910 0.186592 0.950588 C\n0.064015 0.061696 0.627419 O\n0.610495 0.740121 0.564913 O\n0.739468 0.909473 0.950143 O\n0.407674 0.370628 0.823421 O\n",
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"density_atomic": 0.1137063660763042,
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"formula_full": "Zn1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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{
"id": "jvasp-101849",
"created_at": "2022-09-04T14:37:08.888558Z",
"updated_at": "2022-09-04T14:37:08.888588Z",
"structure_string": "H6 C12 S4 N2 O2\n1.0\n4.590250 0.043249 0.539146\n1.846374 7.021522 2.394235\n0.139998 0.008705 9.760758\nH C S N O\n6 12 4 2 2\ndirect\n0.527480 0.480654 0.280104 H\n0.527481 0.980653 0.780104 H\n0.855521 0.302881 0.097937 H\n0.855522 0.802880 0.597937 H\n0.857082 0.882492 0.082630 H\n0.857084 0.382492 0.582630 H\n0.618740 0.928122 0.303883 C\n0.618741 0.428122 0.803883 C\n0.900128 0.768469 0.297622 C\n0.900129 0.268468 0.797622 C\n0.221066 0.148296 0.604511 C\n0.221064 0.648296 0.104511 C\n0.526703 0.478446 0.933523 C\n0.646460 0.914153 0.571544 C\n0.646459 0.414153 0.071544 C\n0.474518 0.009254 0.668634 C\n0.474516 0.509255 0.168634 C\n0.526703 0.978446 0.433523 C\n0.413686 0.539753 0.656448 S\n0.413686 0.039754 0.156448 S\n0.195409 0.661995 0.925774 S\n0.195409 0.161996 0.425773 S\n0.994979 0.773016 0.157008 N\n0.994980 0.273016 0.657008 N\n0.024258 0.145411 0.904334 O\n0.024256 0.645411 0.404334 O\n",
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"elements": [
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"volume_molar": 7.254655098518326,
"formula_full": "H6 C12 S4 N2 O2",
"formula_reduced": "H3C6S2NO",
"formula_anonymous": "ABC2D3E6",
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"spacegroup": 1
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{
"id": "jvasp-9510",
"created_at": "2022-09-04T14:37:09.057001Z",
"updated_at": "2022-09-04T14:37:09.057021Z",
"structure_string": "Mg2 Fe2 P2 O10\n1.0\n5.325459 0.040586 -0.008478\n-1.033583 5.232879 0.047639\n-1.777667 -2.123690 6.279611\nMg Fe P O\n2 2 2 10\ndirect\n0.384875 0.238426 0.809213 Mg\n0.757121 0.887788 0.319070 Mg\n-0.003263 0.508671 0.510273 Fe\n0.014689 0.484239 0.011628 Fe\n0.637361 0.827079 0.756097 P\n0.342970 0.130639 0.256960 P\n0.657682 0.604375 0.863165 O\n0.803642 0.809671 0.601803 O\n0.308613 0.284845 0.092218 O\n0.127104 0.154879 0.369545 O\n0.631622 0.233137 0.422997 O\n0.336265 0.835550 0.149080 O\n0.339865 0.816513 0.637082 O\n0.730080 0.109364 0.923992 O\n0.914770 0.579348 0.258609 O\n0.084591 0.414227 0.751135 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.612597252040684,
"density_atomic": 0.09106522573825424,
"volume": 175.69824123632296,
"volume_molar": 6.612997125059833,
"formula_full": "Mg2 Fe2 P2 O10",
"formula_reduced": "MgFePO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.28888219375,
"spacegroup": 1
}
]
}