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{
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"results": [
{
"id": "jvasp-46394",
"created_at": "2022-09-04T14:38:09.485568Z",
"updated_at": "2022-09-04T14:38:09.485603Z",
"structure_string": "Li4 Mn4 B4 O16\n1.0\n4.433910 0.000000 0.000000\n0.000000 5.472424 0.000000\n0.000000 0.000000 9.402558\nLi Mn B O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989434 0.250000 0.729442 Mn\n0.510566 0.250000 0.229442 Mn\n0.489434 0.749999 0.770559 Mn\n0.010566 0.749999 0.270559 Mn\n0.561960 0.749999 0.090760 B\n0.938041 0.749999 0.590761 B\n0.061960 0.250000 0.409240 B\n0.438041 0.250000 0.909240 B\n0.244289 0.749999 0.102775 O\n0.255711 0.749999 0.602775 O\n0.680925 0.749999 0.946550 O\n0.819075 0.749999 0.446550 O\n0.775388 0.539003 0.669790 O\n0.724612 0.539003 0.169790 O\n0.224612 0.460996 0.330211 O\n0.224612 0.039003 0.330211 O\n0.744289 0.250000 0.397225 O\n0.319075 0.250000 0.053450 O\n0.755711 0.250000 0.897225 O\n0.180925 0.250000 0.553450 O\n0.775388 0.960996 0.669790 O\n0.275388 0.039003 0.830211 O\n0.275388 0.460996 0.830211 O\n0.724612 0.960996 0.169790 O\n",
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],
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"volume": 228.1458815940995,
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"formula_full": "Li4 Mn4 B4 O16",
"formula_reduced": "LiMnBO4",
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{
"id": "jvasp-91986",
"created_at": "2022-09-04T14:36:03.161560Z",
"updated_at": "2022-09-04T14:36:03.161593Z",
"structure_string": "Li2 Fe1 Co1 O4\n1.0\n-4.937073 0.038943 0.023783\n0.000000 -1.470954 2.408659\n-1.615379 4.005447 2.446103\nLi Fe Co O\n2 1 1 4\ndirect\n-0.000000 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Co\n0.720523 -0.000001 0.758265 O\n0.722463 0.499999 0.256760 O\n0.277536 0.499999 0.743240 O\n0.279477 -0.000000 0.241735 O\n",
"nsites": 8,
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],
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"volume": 65.1877473556383,
"volume_molar": 4.907122380037145,
"formula_full": "Li2 Fe1 Co1 O4",
"formula_reduced": "Li2FeCoO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 10
},
{
"id": "jvasp-48527",
"created_at": "2022-09-04T14:36:09.933406Z",
"updated_at": "2022-09-04T14:36:09.933439Z",
"structure_string": "Li4 Fe3 Co1 O8\n1.0\n-4.916685 0.002817 0.008588\n-0.003301 -5.667407 -0.009374\n1.647072 2.824893 4.680856\nLi Fe Co O\n4 3 1 8\ndirect\n0.503662 0.252673 0.005351 Li\n0.496338 0.747328 0.994651 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.755327 0.499999 Fe\n0.500001 0.244674 0.500003 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500001 0.500001 Co\n0.759548 0.138535 0.278044 O\n0.759551 0.639508 0.278041 O\n0.746508 0.115377 0.730753 O\n0.736762 0.608481 0.716960 O\n0.263238 0.391520 0.283042 O\n0.253492 0.884624 0.269249 O\n0.240449 0.360493 0.721961 O\n0.240452 0.861467 0.721958 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.12271701966669538,
"volume": 130.38126287174083,
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"formula_full": "Li4 Fe3 Co1 O8",
"formula_reduced": "Li4Fe3CoO8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-34782",
"created_at": "2022-09-04T14:37:09.917048Z",
"updated_at": "2022-09-04T14:37:09.917074Z",
"structure_string": "H12 C6 O6\n1.0\n5.830770 -0.020355 -1.160554\n-1.410449 5.657643 -1.160554\n-0.015961 -0.020355 5.945125\nH C O\n12 6 6\ndirect\n0.765611 0.257021 0.561304 H\n0.679790 0.974136 0.855829 H\n0.855828 0.679788 0.974138 H\n0.974138 0.855827 0.679790 H\n0.179790 0.355828 0.474138 H\n0.474138 0.179790 0.355829 H\n0.355828 0.474137 0.179791 H\n0.757022 0.265610 0.061304 H\n0.061303 0.757021 0.265611 H\n0.561303 0.765610 0.257022 H\n0.257022 0.561302 0.765610 H\n0.265611 0.061303 0.757021 H\n0.610733 0.320095 0.494211 C\n0.820096 0.110732 0.994211 C\n0.994211 0.820095 0.110734 C\n0.320096 0.494210 0.610733 C\n0.110733 0.994210 0.820096 C\n0.494211 0.610733 0.320097 C\n0.014241 0.188871 0.897151 O\n0.688871 0.514240 0.397151 O\n0.514241 0.397150 0.688871 O\n0.397151 0.688870 0.514241 O\n0.897151 0.014240 0.188872 O\n0.188871 0.897151 0.014241 O\n",
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"formula_full": "H12 C6 O6",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-52854",
"created_at": "2022-09-04T14:37:01.860231Z",
"updated_at": "2022-09-04T14:37:01.860251Z",
"structure_string": "Ca2 B4 H8 O12\n1.0\n5.016136 -0.014237 4.745453\n-0.114326 4.453577 0.000000\n-5.016136 0.014237 4.745453\nCa B H O\n2 4 8 12\ndirect\n0.788775 0.750001 0.788776 Ca\n0.211224 0.250000 0.211224 Ca\n0.138469 0.310163 0.722824 B\n0.722824 0.189837 0.138470 B\n0.861530 0.689838 0.277176 B\n0.277175 0.810163 0.861530 B\n0.919807 0.227422 0.511849 H\n0.080192 0.772579 0.488151 H\n0.488150 0.727422 0.080193 H\n0.511848 0.272579 0.919807 H\n0.364449 0.131651 0.592432 H\n0.407567 0.631651 0.635551 H\n0.635550 0.868350 0.407568 H\n0.592432 0.368349 0.364449 H\n0.058738 0.797097 0.346999 O\n0.116694 0.620626 0.784884 O\n0.784884 0.879375 0.116695 O\n0.883305 0.379375 0.215115 O\n0.215115 0.120626 0.883305 O\n0.277824 0.304349 0.560195 O\n0.560195 0.195652 0.277824 O\n0.722175 0.695652 0.439805 O\n0.439804 0.804349 0.722176 O\n0.941261 0.202905 0.653001 O\n0.653001 0.297096 0.941262 O\n0.346998 0.702904 0.058738 O\n",
"nsites": 26,
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],
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"density_atomic": 0.12263630340900561,
"volume": 212.0089995968578,
"volume_molar": 4.910569376765618,
"formula_full": "Ca2 B4 H8 O12",
"formula_reduced": "CaB2(H2O3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 2.9871435835897437,
"spacegroup": 15
},
{
"id": "jvasp-112908",
"created_at": "2022-09-04T14:38:45.474383Z",
"updated_at": "2022-09-04T14:38:45.474419Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n4.875449 0.021432 0.928994\n4.046718 2.719290 0.928994\n-0.161598 -0.049640 9.873243\nLi Mn Co O\n5 1 2 8\ndirect\n0.762397 0.762395 0.859642 Li\n0.246525 0.246525 0.630730 Li\n0.749135 0.749134 0.379805 Li\n0.249567 0.249567 0.129134 Li\n0.497041 0.497040 0.742213 Li\n0.004581 0.004581 0.988276 Mn\n-0.002288 -0.002288 0.506005 Co\n0.499065 0.499063 0.252057 Co\n0.120772 0.120772 0.830395 O\n0.611017 0.611016 0.554170 O\n0.107708 0.107708 0.315413 O\n0.606389 0.606387 0.068753 O\n0.385494 0.385493 0.949161 O\n0.879316 0.879314 0.673955 O\n0.391292 0.391291 0.433938 O\n0.891997 0.891995 0.186343 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"volume": 130.4840134316037,
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"formula_full": "Li5 Mn1 Co2 O8",
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{
"id": "jvasp-104101",
"created_at": "2022-09-04T14:37:06.461007Z",
"updated_at": "2022-09-04T14:37:06.461033Z",
"structure_string": "H40 C20 S4\n1.0\n7.398371 0.000000 -2.602618\n0.000000 8.919117 0.000000\n-0.106037 0.000000 7.947053\nH C S\n40 20 4\ndirect\n0.374691 0.123538 0.465145 H\n0.870150 0.631958 0.789784 H\n0.129849 0.368042 0.210215 H\n0.125961 0.123978 0.035309 H\n0.874038 0.876022 0.964690 H\n0.874038 0.623978 0.464691 H\n0.125961 0.376022 0.535308 H\n0.368436 0.126901 0.119289 H\n0.631563 0.873099 0.880711 H\n0.631563 0.626901 0.380711 H\n0.368526 0.886602 0.948853 H\n0.631474 0.113398 0.051146 H\n0.631473 0.386602 0.551146 H\n0.368526 0.613398 0.448853 H\n0.129596 0.887582 0.866794 H\n0.870404 0.112418 0.133205 H\n0.870403 0.387582 0.633205 H\n0.129596 0.612418 0.366794 H\n0.870150 0.868042 0.289784 H\n0.129849 0.131958 0.710215 H\n0.368436 0.373099 0.619288 H\n0.629163 0.631517 0.709788 H\n0.370837 0.368483 0.290212 H\n0.625308 0.876462 0.534854 H\n0.625308 0.623538 0.034855 H\n0.374691 0.376462 0.965145 H\n0.132238 0.127324 0.381106 H\n0.867762 0.627324 0.118893 H\n0.132237 0.372677 0.881106 H\n0.369683 0.887081 0.633165 H\n0.867762 0.872677 0.618893 H\n0.630316 0.387081 0.866834 H\n0.369684 0.612920 0.133166 H\n0.130766 0.887088 0.551089 H\n0.869233 0.112912 0.448910 H\n0.869233 0.387088 0.948910 H\n0.130766 0.612913 0.051090 H\n0.370836 0.131517 0.790211 H\n0.630316 0.112920 0.366834 H\n0.629163 0.868483 0.209788 H\n0.249503 0.538451 0.409329 C\n0.248485 0.053555 0.071173 C\n0.751515 0.946445 0.928827 C\n0.751515 0.553555 0.428827 C\n0.750497 0.461549 0.590670 C\n0.249502 0.961549 0.909329 C\n0.750497 0.038451 0.090670 C\n0.250145 0.441693 0.250148 C\n0.248484 0.446445 0.571172 C\n0.749854 0.558307 0.749851 C\n0.748199 0.553550 0.070882 C\n0.250145 0.058307 0.750148 C\n0.250233 0.538449 0.090777 C\n0.749766 0.461551 0.909222 C\n0.749766 0.038449 0.409222 C\n0.250233 0.961551 0.590777 C\n0.251800 0.446451 0.929117 C\n0.748199 0.946451 0.570882 C\n0.251800 0.053550 0.429118 C\n0.749854 0.941693 0.249851 C\n0.750182 0.424532 0.249966 S\n0.249817 0.924532 0.250034 S\n0.750182 0.075468 0.749965 S\n0.249817 0.575468 0.750034 S\n",
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{
"id": "jvasp-78577",
"created_at": "2022-09-04T14:36:31.819516Z",
"updated_at": "2022-09-04T14:36:31.819551Z",
"structure_string": "Li1 O2\n1.0\n2.363771 -0.463045 2.195615\n0.661998 2.315941 2.195615\n-0.756149 -0.463045 3.136300\nLi O\n1 2\ndirect\n0.500002 0.499999 0.500001 Li\n0.250009 0.250005 0.250008 O\n0.749997 0.749990 0.749996 O\n",
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"elements": [
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"volume": 24.474447518235458,
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"formula_full": "Li1 O2",
"formula_reduced": "LiO2",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-119587",
"created_at": "2022-09-04T14:38:52.309324Z",
"updated_at": "2022-09-04T14:38:52.309360Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.068490 0.006132 2.002681\n1.418641 5.899288 1.961548\n-0.015215 0.017927 6.382244\nLi Mn Co O\n8 2 4 14\ndirect\n0.918598 0.227081 0.364698 Li\n0.212720 0.367199 0.924779 Li\n0.510094 0.500322 0.508732 Li\n0.648435 0.075924 0.782074 Li\n0.362911 0.921788 0.214318 Li\n0.060762 0.773757 0.645503 Li\n0.786803 0.630674 0.067417 Li\n0.849734 0.435761 0.712287 Li\n0.995801 0.003886 -0.000043 Mn\n0.284590 0.149259 0.570427 Mn\n0.430136 0.713620 0.855785 Co\n0.717094 0.853935 0.429972 Co\n0.572828 0.286599 0.140087 Co\n0.141302 0.568835 0.287162 Co\n0.113161 0.688810 0.975382 O\n0.886888 0.299368 0.042228 O\n0.188447 0.451740 0.590395 O\n0.452940 0.595838 0.164234 O\n0.598153 0.168431 0.456388 O\n0.307950 0.031667 0.884951 O\n0.029856 0.878820 0.310763 O\n0.729790 0.757147 0.740085 O\n0.985659 0.097425 0.687426 O\n0.259763 0.256399 0.261892 O\n0.529427 0.403458 0.840699 O\n0.688623 0.975238 0.114256 O\n0.406084 0.833392 0.541725 O\n0.831436 0.553633 0.386374 O\n",
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"elements": [
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],
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"density_atomic": 0.12256808632057307,
"volume": 228.4444576116401,
"volume_molar": 4.913302427068394,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
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{
"id": "jvasp-122016",
"created_at": "2022-09-04T14:38:51.386131Z",
"updated_at": "2022-09-04T14:38:51.386152Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.523523 -0.140480 -1.293956\n-0.199543 5.539884 -1.416724\n0.046971 0.050251 6.380494\nLi Mn Co O\n7 2 3 12\ndirect\n0.822448 0.832956 0.323583 Li\n0.658210 0.164546 0.674744 Li\n0.494513 0.505539 0.996415 Li\n0.339638 0.834375 0.332607 Li\n0.182845 0.163514 0.677632 Li\n0.001258 0.499998 0.995963 Li\n0.498149 0.997760 0.996205 Li\n0.003650 0.995082 0.997428 Mn\n0.826475 0.330060 0.331275 Mn\n0.332496 0.330647 0.330988 Co\n0.169851 0.670401 0.668863 Co\n0.665764 0.670049 0.668118 Co\n0.921143 0.901647 0.680215 O\n0.077603 0.097203 0.321208 O\n0.915444 0.432385 0.651531 O\n0.759573 0.758992 0.986615 O\n0.588303 0.108383 0.340276 O\n0.412568 0.438913 0.651037 O\n0.236187 0.758980 0.989677 O\n0.585451 0.564903 0.343814 O\n0.416730 0.892947 0.662574 O\n0.240108 0.240048 0.011931 O\n0.084912 0.566110 0.349441 O\n0.766677 0.244552 0.017849 O\n",
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"density": 4.4712139137548625,
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"volume": 195.8144546882086,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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},
{
"id": "jvasp-44723",
"created_at": "2022-09-04T14:38:05.274390Z",
"updated_at": "2022-09-04T14:38:05.274403Z",
"structure_string": "Li3 Mn1 O4\n1.0\n2.840291 0.006006 0.004597\n-0.011108 4.916699 0.041306\n-0.004739 -1.566030 4.660863\nLi Mn O\n3 1 4\ndirect\n0.004561 -0.000001 0.001897 Li\n0.504552 0.500019 0.001935 Li\n0.004547 0.500033 0.501926 Li\n0.504217 0.000041 0.501917 Mn\n0.004442 0.773011 0.274907 O\n0.504539 0.227062 0.274874 O\n0.004594 0.227064 0.728937 O\n0.504536 0.773008 0.728958 O\n",
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"formula_full": "Li3 Mn1 O4",
"formula_reduced": "Li3MnO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.0729264051724137,
"spacegroup": 65
},
{
"id": "jvasp-116505",
"created_at": "2022-09-04T14:38:31.868281Z",
"updated_at": "2022-09-04T14:38:31.868318Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.324244 -0.062264 -2.155412\n0.575558 5.729890 -2.740785\n-0.107856 0.005320 7.521670\nLi Mn Co O\n8 2 4 14\ndirect\n0.216982 0.437792 0.145327 Li\n0.931881 0.864617 0.296431 Li\n0.634559 0.273845 0.426021 Li\n0.360080 0.720982 0.563178 Li\n0.067683 0.143753 0.706676 Li\n0.786925 0.568211 0.854940 Li\n0.500375 0.990833 0.006185 Li\n0.430086 0.861663 0.292080 Li\n0.008567 0.995012 0.003276 Mn\n0.708494 0.437454 0.144998 Mn\n0.570251 0.141597 0.712295 Co\n0.286431 0.572498 0.858626 Co\n0.143184 0.282555 0.427099 Co\n0.855615 0.715674 0.569375 Co\n0.105745 0.721587 0.057040 O\n0.880427 0.273970 0.933183 O\n0.603396 0.692015 0.065118 O\n0.295896 0.143044 0.207878 O\n0.018686 0.563087 0.358304 O\n0.746080 0.996094 0.515812 O\n0.443657 0.414002 0.644719 O\n0.165158 0.846101 0.789547 O\n0.560454 0.563934 0.355701 O\n0.259319 0.022396 0.508938 O\n0.984092 0.442675 0.639064 O\n0.693320 0.867823 0.781525 O\n0.408608 0.298884 0.929438 O\n0.834035 0.147911 0.207219 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.543760174709957,
"density_atomic": 0.12256177903955758,
"volume": 228.45621383288525,
"volume_molar": 4.913555275708193,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5535159672413794,
"spacegroup": 1
}
]
}