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{
"id": "jvasp-52444",
"created_at": "2022-09-04T14:37:27.223116Z",
"updated_at": "2022-09-04T14:37:27.223136Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n5.949831 3.040546 -2.230663\n-5.949831 3.040546 2.230663\n-0.014199 0.000000 7.624164\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.337590 0.662412 0.778865 Cr\n0.662412 0.337590 0.221135 Cr\n0.000000 0.000000 0.000000 Cd\n0.420033 0.851465 0.204213 H\n0.148536 0.579968 0.204213 H\n0.851465 0.420033 0.795786 H\n0.354858 0.645143 0.410417 H\n0.645143 0.354858 0.589583 H\n0.408560 0.591441 0.237693 H\n0.579968 0.148536 0.795786 H\n0.181132 0.092379 0.358177 H\n0.907623 0.818870 0.358177 H\n0.818870 0.907623 0.641823 H\n0.092379 0.181132 0.641823 H\n0.922281 0.077720 0.302422 H\n0.077720 0.922282 0.697576 H\n0.591441 0.408560 0.762307 H\n0.333867 0.666134 0.264744 N\n0.666134 0.333867 0.735255 N\n-0.001037 0.001037 0.708578 N\n0.001037 -0.001037 0.291422 N\n0.208411 0.791590 0.625738 O\n0.130888 0.420394 0.912745 O\n0.579607 0.869113 0.912745 O\n0.869113 0.579607 0.087255 O\n0.420394 0.130888 0.087255 O\n0.428700 0.571301 0.665525 O\n0.571301 0.428701 0.334475 O\n0.791590 0.208411 0.374261 O\n",
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"elements": [
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"density_atomic": 0.10520173567093218,
"volume": 275.66085117370227,
"volume_molar": 5.724373957894643,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
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{
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"created_at": "2022-09-04T14:37:55.873545Z",
"updated_at": "2022-09-04T14:37:55.873571Z",
"structure_string": "Co1 Sn2 H12 O6 F6\n1.0\n6.146463 -0.023640 2.214333\n0.790788 6.910172 1.626801\n0.174235 0.113491 6.909515\nCo Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.351229 0.371657 0.323850 Sn\n0.648770 0.628342 0.676150 Sn\n0.886227 0.262882 0.253347 H\n0.274412 0.271003 0.899324 H\n0.345516 0.818171 0.092342 H\n0.725587 0.728996 0.100676 H\n0.758116 0.032489 0.745742 H\n0.754829 0.075794 0.370844 H\n0.083335 0.363981 0.800989 H\n0.654483 0.181829 0.907658 H\n0.916664 0.636018 0.199011 H\n0.245170 0.924205 0.629157 H\n0.241883 0.967511 0.254259 H\n0.113772 0.737117 0.746654 H\n0.821586 0.758214 0.171041 O\n0.178413 0.241785 0.828960 O\n0.207569 0.892951 0.166999 O\n0.204279 0.826113 0.764910 O\n0.795720 0.173887 0.235090 O\n0.792430 0.107049 0.833002 O\n0.700393 0.926515 0.595961 F\n0.030047 0.421247 0.287182 F\n0.969952 0.578752 0.712819 F\n0.440894 0.321841 0.006411 F\n0.559105 0.678159 0.993589 F\n0.299606 0.073485 0.404040 F\n",
"nsites": 27,
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"density_atomic": 0.09310698453988309,
"volume": 289.98898561078784,
"volume_molar": 6.467979593325106,
"formula_full": "Co1 Sn2 H12 O6 F6",
"formula_reduced": "CoSn2H12(OF)6",
"formula_anonymous": "AB2C6D6E12",
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},
{
"id": "jvasp-31829",
"created_at": "2022-09-04T14:38:01.345087Z",
"updated_at": "2022-09-04T14:38:01.345102Z",
"structure_string": "Co1 Sn1 H12 O6 F6\n1.0\n6.471602 0.089035 -0.692306\n-0.779639 6.425085 -0.692307\n0.077798 0.089036 6.508062\nCo Sn H O F\n1 1 12 6 6\ndirect\n0.500001 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.347094 0.182599 0.695404 H\n0.695404 0.347093 0.182597 H\n0.182599 0.695404 0.347094 H\n0.304596 0.652907 0.817401 H\n0.817401 0.304595 0.652907 H\n0.687723 0.899162 0.545508 H\n0.454491 0.312277 0.100838 H\n0.100838 0.454490 0.312277 H\n0.312277 0.100839 0.454491 H\n0.545509 0.687725 0.899161 H\n0.899161 0.545511 0.687722 H\n0.652906 0.817403 0.304594 H\n0.602672 0.799330 0.440789 O\n0.559210 0.397328 0.200671 O\n0.397328 0.200672 0.559209 O\n0.440790 0.602672 0.799329 O\n0.200670 0.559211 0.397328 O\n0.799330 0.440791 0.602671 O\n0.865851 0.062814 0.726023 F\n0.062813 0.726023 0.865850 F\n0.726023 0.865850 0.062812 F\n0.134148 0.937187 0.273975 F\n0.273977 0.134149 0.937188 F\n0.937187 0.273977 0.134148 F\n",
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"density_atomic": 0.09564130814111793,
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"formula_full": "Co1 Sn1 H12 O6 F6",
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"formula_anonymous": "ABC6D6E12",
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},
{
"id": "jvasp-32687",
"created_at": "2022-09-04T14:36:44.643968Z",
"updated_at": "2022-09-04T14:36:44.643995Z",
"structure_string": "Co1 Sn1 C4 Cl3 O4\n1.0\n6.376165 -0.002055 -1.120337\n-1.334865 6.234734 -1.120848\n-0.001147 -0.001934 6.473672\nCo Sn C Cl O\n1 1 4 3 4\ndirect\n0.270842 0.270852 0.270840 Co\n-0.007478 -0.007494 -0.007479 Sn\n0.299386 0.053635 0.406939 C\n0.406976 0.299395 0.053619 C\n0.053622 0.406951 0.299392 C\n0.468380 0.468427 0.468400 C\n0.672169 0.878360 0.105963 Cl\n0.105918 0.672153 0.878356 Cl\n0.878378 0.105911 0.672184 Cl\n0.496812 0.321009 0.917247 O\n0.594920 0.594975 0.594955 O\n0.917247 0.496757 0.321022 O\n0.321015 0.917266 0.496751 O\n",
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"elements": [
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],
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"density": 2.555845112563648,
"density_atomic": 0.05052273921222027,
"volume": 257.3098807131899,
"volume_molar": 11.919664004566451,
"formula_full": "Co1 Sn1 C4 Cl3 O4",
"formula_reduced": "CoSnC4Cl3O4",
"formula_anonymous": "ABC3D4E4",
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"spacegroup": 146
},
{
"id": "jvasp-31809",
"created_at": "2022-09-04T14:35:41.521665Z",
"updated_at": "2022-09-04T14:35:41.521682Z",
"structure_string": "Co1 Si1 H12 O6 F6\n1.0\n6.184532 -0.025242 -0.667587\n-0.740832 6.140053 -0.667587\n-0.022471 -0.025242 6.220419\nCo Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Si\n0.583756 0.810684 0.936693 H\n0.936693 0.583756 0.810682 H\n0.810683 0.936694 0.583755 H\n0.063307 0.416245 0.189317 H\n0.189319 0.063308 0.416244 H\n0.313834 0.221824 0.821316 H\n0.178686 0.686166 0.778176 H\n0.778177 0.178686 0.686166 H\n0.686167 0.778177 0.178684 H\n0.821316 0.313833 0.221822 H\n0.221824 0.821316 0.313834 H\n0.416245 0.189318 0.063306 H\n0.308694 0.126763 0.937692 O\n0.062308 0.691306 0.873238 O\n0.691307 0.873238 0.062307 O\n0.937693 0.308694 0.126762 O\n0.873238 0.062308 0.691306 O\n0.126763 0.937693 0.308693 O\n0.712757 0.668933 0.431027 F\n0.668934 0.431029 0.712757 F\n0.431028 0.712756 0.668932 F\n0.287244 0.331068 0.568972 F\n0.568971 0.287243 0.331066 F\n0.331067 0.568972 0.287243 F\n",
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"density_atomic": 0.11022335929192598,
"volume": 235.88466335107006,
"volume_molar": 5.463579407020605,
"formula_full": "Co1 Si1 H12 O6 F6",
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{
"id": "jvasp-30145",
"created_at": "2022-09-04T14:36:46.689576Z",
"updated_at": "2022-09-04T14:36:46.689607Z",
"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
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"formula_full": "Co2 P2 H12 O12 F2",
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{
"id": "jvasp-52437",
"created_at": "2022-09-04T14:38:16.507248Z",
"updated_at": "2022-09-04T14:38:16.507268Z",
"structure_string": "Co2 P2 H12 N2 O10\n1.0\n4.752583 0.000000 0.000000\n0.000000 5.620982 0.000000\n0.000000 0.000000 8.835422\nCo P H N O\n2 2 12 2 10\ndirect\n0.520164 0.500000 0.022644 Co\n0.020165 0.000000 0.977356 Co\n0.086506 0.500000 0.808504 P\n0.586506 0.000000 0.191495 P\n0.594332 0.140801 0.808631 H\n0.594332 0.859199 0.808631 H\n0.094333 0.640801 0.191369 H\n0.149738 0.152488 0.593563 H\n0.149738 0.847512 0.593563 H\n0.094333 0.359199 0.191369 H\n0.649737 0.652488 0.406437 H\n0.979746 0.000000 0.454571 H\n0.479747 0.500000 0.545428 H\n0.342832 0.000000 0.462694 H\n0.842832 0.500000 0.537306 H\n0.649737 0.347512 0.406437 H\n0.655883 0.500000 0.472736 N\n0.155884 0.000000 0.527263 N\n0.731638 0.219467 0.112781 O\n0.731638 0.780533 0.112781 O\n0.231638 0.280533 0.887219 O\n0.231638 0.719467 0.887219 O\n0.768079 0.500000 0.830586 O\n0.154763 0.500000 0.637072 O\n0.268080 0.000000 0.169413 O\n0.215415 0.500000 0.208321 O\n0.654763 0.000000 0.362928 O\n0.715415 0.000000 0.791679 O\n",
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"formula_full": "Co2 P2 H12 N2 O10",
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{
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"created_at": "2022-09-04T14:37:59.283387Z",
"updated_at": "2022-09-04T14:37:59.283418Z",
"structure_string": "Co2 Mo2 H4 Se2 O14\n1.0\n4.958240 -0.012128 0.009636\n-2.275701 6.174911 -0.001450\n-1.140299 -0.724050 8.707945\nCo Mo H Se O\n2 2 4 2 14\ndirect\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.206630 0.405803 0.105347 Mo\n0.793370 0.594197 0.894654 Mo\n0.616226 0.140855 0.356093 H\n0.454046 0.247450 0.480296 H\n0.545954 0.752549 0.519705 H\n0.383774 0.859145 0.643908 H\n0.873674 0.822240 0.260423 Se\n0.126326 0.177759 0.739578 Se\n0.360219 0.414495 0.869065 O\n0.335727 0.020689 0.776507 O\n0.856516 0.538419 0.710417 O\n0.364482 0.742910 0.562912 O\n0.196231 0.269517 0.565617 O\n0.803769 0.730482 0.434384 O\n0.269606 0.157656 0.103146 O\n0.143484 0.461580 0.289584 O\n0.664273 0.979311 0.223494 O\n0.639781 0.585505 0.130936 O\n0.730394 0.842344 0.896855 O\n0.168249 0.695642 0.012792 O\n0.635518 0.257089 0.437089 O\n0.831751 0.304358 0.987209 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.335652646274579,
"density_atomic": 0.09007432591216427,
"volume": 266.44662346297804,
"volume_molar": 6.685746131336551,
"formula_full": "Co2 Mo2 H4 Se2 O14",
"formula_reduced": "CoMoH2SeO7",
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"spacegroup": 2
},
{
"id": "jvasp-10973",
"created_at": "2022-09-04T14:37:18.794368Z",
"updated_at": "2022-09-04T14:37:18.794399Z",
"structure_string": "Co1 Hg1 C4 Se4 N4\n1.0\n4.414185 0.000000 1.278485\n2.207092 7.977300 0.639244\n-0.012173 -0.000002 8.301630\nCo Hg C Se N\n1 1 4 4 4\ndirect\n0.250000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.957676 0.208367 0.637748 C\n0.404578 0.637748 0.791633 C\n0.833960 0.362252 0.208367 C\n0.803790 0.791633 0.362252 C\n0.799831 0.032534 0.714379 Se\n0.485792 0.714379 0.967466 Se\n0.167637 0.285621 0.032533 Se\n0.546743 0.967467 0.285621 Se\n0.062452 0.321965 0.586163 N\n0.351386 0.586163 0.678035 N\n-0.029420 0.678035 0.413837 N\n0.615584 0.413837 0.321965 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Co-Hg-N-Se",
"density": 3.8578147576220445,
"density_atomic": 0.04787114361503164,
"volume": 292.45175575049285,
"volume_molar": 12.579897418847194,
"formula_full": "Co1 Hg1 C4 Se4 N4",
"formula_reduced": "CoHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
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"spacegroup": 82
},
{
"id": "jvasp-89320",
"created_at": "2022-09-04T14:36:00.612274Z",
"updated_at": "2022-09-04T14:36:00.612300Z",
"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.014976447310407,
"density_atomic": 0.046186062326020565,
"volume": 303.1217491800032,
"volume_molar": 13.038870292709955,
"formula_full": "Cd1 Hg1 Se4 C4 N4",
"formula_reduced": "CdHgC4(SeN)4",
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{
"id": "jvasp-96514",
"created_at": "2022-09-04T14:36:02.819547Z",
"updated_at": "2022-09-04T14:36:02.819575Z",
"structure_string": "Cd1 Hg1 C4 S4 N4\n1.0\n3.920907 0.000195 1.026084\n1.960836 8.190248 0.513003\n-0.111170 -0.000038 8.437556\nCd Hg C S N\n1 1 4 4 4\ndirect\n0.750066 0.499964 0.499935 Cd\n-0.000036 0.000009 0.000015 Hg\n0.117273 0.647466 0.828952 C\n0.235501 0.171047 0.647469 C\n0.593473 0.352534 0.171054 C\n0.053757 0.828965 0.352513 C\n0.165691 0.998397 0.284635 S\n0.449291 0.001787 0.715493 S\n0.835687 0.715417 0.998323 S\n0.549127 0.284605 0.001742 S\n0.975180 0.707087 0.403012 N\n0.317878 0.596891 0.707128 N\n0.085286 0.292798 0.596872 N\n0.621836 0.403035 0.292855 N\n",
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"elements": [
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],
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"density": 3.3305733486291405,
"density_atomic": 0.05149179989795694,
"volume": 271.88795163005136,
"volume_molar": 11.69533939760172,
"formula_full": "Cd1 Hg1 C4 S4 N4",
"formula_reduced": "CdHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.315908382142857,
"spacegroup": 82
},
{
"id": "jvasp-50870",
"created_at": "2022-09-04T14:35:54.805844Z",
"updated_at": "2022-09-04T14:35:54.805863Z",
"structure_string": "Cd1 Cu1 H8 Cl4 O4\n1.0\n3.997310 0.003544 -0.055713\n1.892523 6.717739 -0.186450\n1.076549 -0.101462 8.432669\nCd Cu H Cl O\n1 1 8 4 4\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 -0.000000 0.000000 Cu\n0.883128 0.659603 0.879922 H\n0.663954 0.639357 0.047912 H\n0.580989 0.407162 0.207733 H\n0.722551 0.559983 0.305317 H\n0.336045 0.360642 0.952089 H\n0.277448 0.440017 0.694684 H\n0.116871 0.340397 0.120078 H\n0.419011 0.592838 0.792268 H\n0.075204 0.934200 0.189231 Cl\n0.369982 0.262324 0.475272 Cl\n0.630017 0.737676 0.524729 Cl\n0.924795 0.065799 0.810770 Cl\n0.743371 0.491649 0.200363 O\n0.350136 0.285080 0.053674 O\n0.256628 0.508351 0.799638 O\n0.649863 0.714920 0.946327 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Cd",
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-Cu-H-O",
"density": 2.855159732829075,
"density_atomic": 0.079392307748772,
"volume": 226.72221667820727,
"volume_molar": 7.58529501252991,
"formula_full": "Cd1 Cu1 H8 Cl4 O4",
"formula_reduced": "CdCuH8(ClO)4",
"formula_anonymous": "ABC4D4E8",
"energy_above_hull": 1.9234566927777776,
"spacegroup": 2
}
]
}