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{
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"results": [
{
"id": "jvasp-31854",
"created_at": "2022-09-04T14:38:05.563360Z",
"updated_at": "2022-09-04T14:38:05.563388Z",
"structure_string": "Cu1 H12 N10 O8\n1.0\n5.873165 -0.106909 -2.341268\n-3.577144 6.453497 -0.942728\n0.002587 0.023094 7.469761\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.744169 0.659992 0.078978 H\n0.135191 0.877810 0.966616 H\n0.255831 0.340007 0.921021 H\n0.857014 0.579422 0.273695 H\n0.007865 0.307123 0.256561 H\n0.303725 0.781375 0.907620 H\n0.142986 0.420577 0.726304 H\n0.864809 0.122190 0.033384 H\n0.992135 0.692877 0.743438 H\n0.696276 0.218625 0.092380 H\n0.948307 0.193709 0.739534 H\n0.051694 0.806290 0.260466 H\n0.593979 0.812545 0.392890 N\n0.489872 0.251814 0.336332 N\n0.510128 0.748186 0.663667 N\n0.121444 0.742807 0.895747 N\n0.671414 0.876327 0.599546 N\n0.904489 0.653708 0.175574 N\n0.878556 0.257192 0.104252 N\n0.406021 0.187455 0.607109 N\n0.095512 0.346292 0.824425 N\n0.328587 0.123672 0.400453 N\n0.611214 0.799450 0.856271 O\n0.388786 0.200550 0.143729 O\n0.719964 0.395696 0.449667 O\n0.451478 0.625273 0.281914 O\n0.548522 0.374727 0.718085 O\n0.280036 0.604304 0.550333 O\n0.695442 0.958441 0.331805 O\n0.304558 0.041558 0.668195 O\n",
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"volume_molar": 5.4515184376459995,
"formula_full": "Cu1 H12 N10 O8",
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{
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"updated_at": "2022-09-04T14:35:59.483667Z",
"structure_string": "Ca4 H16 N24 O8\n1.0\n10.975644 0.000000 -3.422517\n0.000000 6.060509 0.000000\n-0.080163 0.000000 7.888898\nCa H N O\n4 16 24 8\ndirect\n0.512139 0.745941 0.179834 Ca\n0.012139 0.754059 0.679835 Ca\n0.487861 0.254059 0.820166 Ca\n0.987861 0.245941 0.320165 Ca\n0.109353 0.696213 0.379755 H\n0.609353 0.803787 0.879755 H\n0.890647 0.303787 0.620245 H\n0.390647 0.196213 0.120245 H\n0.696175 0.980273 0.007331 H\n0.803825 0.480273 0.492668 H\n0.303825 0.019728 0.992669 H\n0.196175 0.519728 0.507332 H\n0.702656 0.458629 0.112782 H\n0.797343 0.958629 0.387217 H\n0.297344 0.541371 0.887218 H\n0.129016 0.204193 0.703498 H\n0.629016 0.295807 0.203498 H\n0.870984 0.795808 0.296502 H\n0.370984 0.704193 0.796502 H\n0.202657 0.041371 0.612783 H\n0.629762 0.600404 0.610940 N\n0.129762 0.899596 0.110941 N\n0.608451 0.127790 0.623725 N\n0.108451 0.372210 0.123724 N\n0.391549 0.872210 0.376275 N\n0.659433 0.611615 0.480431 N\n0.340567 0.388385 0.519569 N\n0.840566 0.111615 0.019569 N\n0.159434 0.888385 0.980431 N\n0.870238 0.100404 0.889059 N\n0.891549 0.627791 0.876275 N\n0.370238 0.399596 0.389059 N\n0.900107 0.084948 0.758946 N\n0.373151 0.896946 0.512277 N\n0.645868 0.071922 0.348509 N\n0.873150 0.603054 0.012277 N\n0.354132 0.928078 0.651491 N\n0.854132 0.571922 0.151490 N\n0.400107 0.415052 0.258946 N\n0.145868 0.428078 0.848510 N\n0.599893 0.584948 0.741054 N\n0.099893 0.915052 0.241054 N\n0.626849 0.103054 0.487723 N\n0.126850 0.396946 0.987723 N\n0.382073 0.589378 0.892992 O\n0.882072 0.910622 0.392991 O\n0.617927 0.410622 0.107008 O\n0.117927 0.089378 0.607008 O\n0.388434 0.082552 0.025417 O\n0.888434 0.417448 0.525417 O\n0.611566 0.917449 0.974583 O\n0.111566 0.582552 0.474583 O\n",
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"formula_full": "Ca4 H16 N24 O8",
"formula_reduced": "CaH4(N3O)2",
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{
"id": "jvasp-34491",
"created_at": "2022-09-04T14:37:19.830923Z",
"updated_at": "2022-09-04T14:37:19.830945Z",
"structure_string": "Si8 O16\n1.0\n4.805242 0.000000 1.129147\n2.402620 7.601787 0.564574\n0.009096 0.000000 10.750546\nSi O\n8 16\ndirect\n0.886425 0.379843 0.615971 Si\n0.113575 0.620157 0.384029 Si\n0.382239 0.120157 0.884030 Si\n0.497604 0.120157 0.615971 Si\n0.617761 0.879843 0.115971 Si\n0.502396 0.879843 0.384029 Si\n0.266268 0.620157 0.115971 Si\n0.733732 0.379843 0.884030 Si\n0.500000 -0.000000 0.500000 O\n0.423012 0.750000 0.153975 O\n0.038162 0.250000 0.923676 O\n0.498729 0.002542 0.750000 O\n0.500000 0.500000 -0.000000 O\n0.826987 0.750000 0.346025 O\n0.173013 0.250000 0.653976 O\n0.248729 0.502543 0.250000 O\n0.961838 0.750000 0.076324 O\n0.501271 0.997458 0.250000 O\n0.000000 0.500000 0.500000 O\n0.711838 0.250000 0.576324 O\n0.576988 0.250000 0.846025 O\n0.288162 0.750000 0.423676 O\n0.751271 0.497458 0.750000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 24,
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"elements": [
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"density": 2.032941874673189,
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{
"id": "jvasp-98304",
"created_at": "2022-09-04T14:36:08.037436Z",
"updated_at": "2022-09-04T14:36:08.037461Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.105953 -0.023696 -0.182474\n-0.003797 6.247668 0.263155\n-0.365583 0.474831 11.326056\nSr H O\n2 32 20\ndirect\n0.971984 0.013303 0.502409 Sr\n0.019377 0.940993 -0.020006 Sr\n0.268883 0.380802 0.605837 H\n0.035310 0.421216 0.652850 H\n0.370915 0.716399 0.604519 H\n0.432164 -0.054588 0.647707 H\n0.737828 0.178377 0.713931 H\n0.597782 0.281098 0.600886 H\n0.068823 0.555416 0.163699 H\n0.721822 0.394902 0.098299 H\n0.032059 0.228208 0.156245 H\n0.741310 0.831868 0.212259 H\n0.620186 0.726167 0.106103 H\n0.385595 0.268541 0.103197 H\n0.432277 0.023545 0.128920 H\n0.709069 0.608297 0.602956 H\n0.800555 0.722871 0.714899 H\n0.184993 0.757433 0.224598 H\n0.561801 0.922785 0.842925 H\n0.626609 0.679865 0.887064 H\n0.026745 0.351867 0.304636 H\n0.229315 0.425401 0.396771 H\n0.922175 0.606971 0.374315 H\n0.718488 0.213131 0.282484 H\n0.575602 0.309102 0.379343 H\n0.392221 0.001471 0.346668 H\n0.675020 0.658422 0.388194 H\n0.348723 0.758089 0.391778 H\n0.979048 0.402985 0.849499 H\n0.742338 0.348306 0.894389 H\n0.206688 0.709207 0.781078 H\n0.300166 0.571070 0.897226 H\n0.403209 0.227036 0.894697 H\n0.267971 0.179032 0.775293 H\n0.335057 0.107814 0.851356 O\n0.158362 0.689894 0.149212 O\n0.669656 0.141354 0.636888 O\n0.307487 0.843919 0.640581 O\n0.142537 0.304871 0.646790 O\n0.847954 0.671437 0.640219 O\n0.688054 0.821532 0.852277 O\n0.917641 0.326658 0.175070 O\n0.162032 0.641662 0.858652 O\n0.536619 0.454792 0.940157 O\n0.271575 0.897490 0.362280 O\n0.637726 0.171080 0.354581 O\n0.817801 0.730803 0.364823 O\n0.072304 0.370844 0.390828 O\n0.567480 0.465962 0.070836 O\n0.480028 0.502723 0.557410 O\n0.464198 0.526299 0.424449 O\n0.681661 0.866825 0.128899 O\n0.874342 0.282094 0.860497 O\n0.308742 0.126862 0.110805 O\n",
"nsites": 54,
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"elements": [
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"H",
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],
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"volume": 430.8878597272316,
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"formula_full": "Sr2 H32 O20",
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"spacegroup": 1
},
{
"id": "jvasp-5512",
"created_at": "2022-09-04T14:36:18.250754Z",
"updated_at": "2022-09-04T14:36:18.250779Z",
"structure_string": "C4 S12 N16\n1.0\n0.000000 5.402189 0.072317\n8.620240 0.000000 0.000000\n0.000000 -3.153233 -11.570669\nC S N\n4 12 16\ndirect\n0.389799 0.159292 0.715166 C\n0.610202 0.659292 0.784834 C\n0.610201 0.840708 0.284833 C\n0.389799 0.340708 0.215166 C\n0.165609 0.924207 0.165662 S\n0.165610 0.575793 0.665662 S\n0.834391 0.075793 0.834337 S\n0.959115 0.168734 0.379125 S\n0.040885 0.668734 0.120875 S\n0.834391 0.424207 0.334337 S\n0.959116 0.331266 0.879125 S\n0.642373 0.284180 0.505234 S\n0.357627 0.784179 0.994766 S\n0.357627 0.715820 0.494766 S\n0.642373 0.215820 0.005233 S\n0.040885 0.831266 0.620875 S\n0.283082 0.937470 0.054451 N\n0.716918 0.437470 0.445549 N\n0.780621 0.355941 0.965177 N\n0.219380 0.855941 0.534822 N\n0.219380 0.644059 0.034822 N\n0.780620 0.144059 0.465177 N\n0.602200 0.414346 0.217888 N\n0.602200 0.085654 0.717888 N\n0.397801 0.585654 0.782112 N\n0.191999 0.277377 0.206971 N\n0.808001 0.777377 0.293028 N\n0.808001 0.722623 0.793029 N\n0.192000 0.222623 0.706971 N\n0.283082 0.562530 0.554451 N\n0.397800 0.914346 0.282112 N\n0.716919 0.062530 0.945549 N\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.05960595201154826,
"volume": 536.8591377216861,
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"formula_full": "C4 S12 N16",
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},
{
"id": "jvasp-69831",
"created_at": "2022-09-04T14:35:43.313566Z",
"updated_at": "2022-09-04T14:35:43.313595Z",
"structure_string": "Mg1 Be2 Cl1\n1.0\n2.972116 0.000000 0.000000\n-0.000000 2.972116 0.000000\n0.000000 0.000000 7.196839\nMg Be Cl\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Mg\n0.000000 0.000000 0.748392 Be\n0.000000 0.000000 0.251608 Be\n0.500001 0.500001 0.000000 Cl\n",
"nsites": 4,
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"volume": 63.573086715894526,
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"formula_full": "Mg1 Be2 Cl1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-94319",
"created_at": "2022-09-04T14:36:22.405342Z",
"updated_at": "2022-09-04T14:36:22.405369Z",
"structure_string": "Ce2 Se4\n1.0\n-6.245515 -6.245515 0.000000\n-6.245515 0.000000 -6.245515\n0.000000 -6.245515 -6.245515\nCe Se\n2 4\ndirect\n0.750001 0.750001 0.750001 Ce\n0.000000 0.000000 0.000000 Ce\n0.375000 0.875001 0.875001 Se\n0.875001 0.375000 0.875001 Se\n0.875001 0.875001 0.375000 Se\n0.875001 0.875001 0.875001 Se\n",
"nsites": 6,
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],
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"density": 2.031482363101004,
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"formula_full": "Ce2 Se4",
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"spacegroup": 227
},
{
"id": "jvasp-65108",
"created_at": "2022-09-04T14:35:52.762965Z",
"updated_at": "2022-09-04T14:35:52.762992Z",
"structure_string": "Mg1 Be2 Cl1\n1.0\n2.972219 0.000000 -0.000000\n0.000000 2.972219 0.000000\n0.000000 0.000000 7.197330\nMg Be Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.748368 Be\n0.000000 0.000000 0.251632 Be\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"volume": 63.58183063547602,
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"formula_full": "Mg1 Be2 Cl1",
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"spacegroup": 123
},
{
"id": "jvasp-103879",
"created_at": "2022-09-04T14:36:53.869286Z",
"updated_at": "2022-09-04T14:36:53.869305Z",
"structure_string": "Sn1 H16 C9 O6\n1.0\n4.551770 -0.038473 -0.064664\n0.307901 6.773983 2.405101\n0.016435 -0.209437 8.916271\nSn H C O\n1 16 9 6\ndirect\n0.022383 0.113500 0.121667 Sn\n0.929151 0.570240 0.530352 H\n0.833112 0.423482 0.720198 H\n0.060149 0.762432 0.266052 H\n0.417149 0.289394 0.586112 H\n0.784185 0.219473 0.558165 H\n0.796006 0.472783 0.297494 H\n0.432993 0.557072 0.320197 H\n0.329948 0.325120 0.922976 H\n0.765395 0.910896 0.526048 H\n0.379606 0.703209 0.496159 H\n0.355322 0.587798 0.700104 H\n0.498361 0.645266 0.939482 H\n0.833398 0.675921 0.030928 H\n-0.002746 0.684653 0.784020 H\n0.962247 0.934463 0.768598 H\n0.453293 0.941776 0.633505 H\n0.673969 0.748281 0.934619 C\n0.836741 0.803354 0.777582 C\n0.511147 0.654856 0.606923 C\n0.636987 0.839307 0.630801 C\n0.626694 0.344694 0.531778 C\n0.743629 0.498862 0.600942 C\n0.458267 0.285013 0.277865 C\n0.549260 0.923024 0.974958 C\n0.583976 0.427679 0.350919 C\n0.604977 0.210805 0.187890 O\n0.133888 0.355360 0.955581 O\n0.925737 0.862388 0.282275 O\n0.699679 0.077705 0.948548 O\n0.294279 0.909403 0.035674 O\n0.187788 0.241018 0.300515 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.11538636850713378,
"volume": 277.3291196699859,
"volume_molar": 5.219109360936062,
"formula_full": "Sn1 H16 C9 O6",
"formula_reduced": "SnH16(C3O2)3",
"formula_anonymous": "AB6C9D16",
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},
{
"id": "jvasp-50783",
"created_at": "2022-09-04T14:37:07.345280Z",
"updated_at": "2022-09-04T14:37:07.345294Z",
"structure_string": "Li8 H6 Br2 O6\n1.0\n0.000000 5.395024 -0.059685\n7.481055 0.000000 0.000000\n0.000000 -0.380700 -6.432519\nLi H Br O\n8 6 2 6\ndirect\n0.072854 0.750000 0.919171 Li\n0.349851 0.478733 0.135101 Li\n0.349851 0.021267 0.135101 Li\n0.402312 0.750000 0.686613 Li\n0.597687 0.250000 0.313388 Li\n0.650148 0.978733 0.864900 Li\n0.650148 0.521266 0.864900 Li\n0.927145 0.250000 0.080830 Li\n0.806256 0.535297 0.230968 H\n0.806256 0.964702 0.230968 H\n0.838169 0.750000 0.628914 H\n0.161830 0.250000 0.371087 H\n0.193744 0.035297 0.769033 H\n0.193744 0.464702 0.769033 H\n0.166101 0.750000 0.334217 Br\n0.833898 0.250000 0.665784 Br\n0.289830 0.947530 0.851291 O\n0.289830 0.552469 0.851291 O\n0.244244 0.250000 0.238952 O\n0.755755 0.750000 0.761049 O\n0.710169 0.447530 0.148709 O\n0.710169 0.052469 0.148709 O\n",
"nsites": 22,
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"elements": [
"Li",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.0286500763524167,
"density_atomic": 0.08468395144496774,
"volume": 259.7894834217414,
"volume_molar": 7.111312896060969,
"formula_full": "Li8 H6 Br2 O6",
"formula_reduced": "Li4H3BrO3",
"formula_anonymous": "AB3C3D4",
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"spacegroup": 11
},
{
"id": "jvasp-113492",
"created_at": "2022-09-04T14:38:46.165922Z",
"updated_at": "2022-09-04T14:38:46.165961Z",
"structure_string": "Rb1 Cl1\n1.0\n4.503439 0.000000 0.000000\n0.000000 4.503439 -0.000000\n-0.000000 0.000000 4.880690\nRb Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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],
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"density": 2.0285247745583916,
"density_atomic": 0.020205062705108655,
"volume": 98.98509245874894,
"volume_molar": 29.805107996410033,
"formula_full": "Rb1 Cl1",
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"formula_anonymous": "AB",
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},
{
"id": "jvasp-33317",
"created_at": "2022-09-04T14:36:48.720818Z",
"updated_at": "2022-09-04T14:36:48.720839Z",
"structure_string": "B4 H16 O8 F12\n1.0\n5.450083 0.000000 0.046970\n0.000000 7.260109 0.000000\n0.116340 0.000000 8.595550\nB H O F\n4 16 8 12\ndirect\n0.263625 0.305807 0.918625 B\n0.736375 0.805807 0.581375 B\n0.736375 0.694193 0.081375 B\n0.263625 0.194193 0.418625 B\n0.168277 0.936673 0.840873 H\n0.168277 0.563327 0.340873 H\n0.831722 0.063327 0.159127 H\n0.910783 0.225683 0.657817 H\n0.089217 0.725683 0.842183 H\n0.089217 0.774318 0.342183 H\n0.910783 0.274317 0.157817 H\n0.831722 0.436673 0.659127 H\n0.374845 0.739290 0.181773 H\n0.374845 0.760710 0.681773 H\n0.625154 0.260710 0.818227 H\n0.615562 0.282483 0.515193 H\n0.384437 0.782483 0.984807 H\n0.384437 0.717517 0.484807 H\n0.615562 0.217517 0.015193 H\n0.625154 0.239290 0.318228 H\n0.767502 0.308721 0.664468 O\n0.232498 0.808721 0.835532 O\n0.767502 0.191279 0.164468 O\n0.232498 0.691280 0.335532 O\n0.481991 0.772505 0.085691 O\n0.481991 0.727495 0.585691 O\n0.518008 0.227495 0.914309 O\n0.518008 0.272505 0.414309 O\n0.906348 0.841186 0.102809 F\n0.244663 0.431831 0.797070 F\n0.755337 0.931831 0.702930 F\n0.755337 0.568169 0.202930 F\n0.244663 0.068169 0.297070 F\n0.216433 0.385997 0.065163 F\n0.783567 0.885997 0.434837 F\n0.783567 0.614003 0.934837 F\n0.216433 0.114003 0.565163 F\n0.093651 0.158814 0.897191 F\n0.906348 0.658815 0.602809 F\n0.093651 0.341186 0.397191 F\n",
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}