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{
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"results": [
{
"id": "jvasp-119310",
"created_at": "2022-09-04T14:38:47.119118Z",
"updated_at": "2022-09-04T14:38:47.119146Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.227524 -0.087205 -2.227214\n-2.067194 6.864443 -0.094783\n-0.035693 0.015516 6.943695\nLi Fe Mo O\n2 2 4 16\ndirect\n0.775171 0.447011 0.274694 Li\n0.224830 0.552990 0.725307 Li\n0.407934 0.096261 0.326018 Fe\n0.592066 0.903740 0.673983 Fe\n0.820559 0.964005 0.227521 Mo\n0.334814 0.573778 0.285409 Mo\n0.179442 0.035996 0.772479 Mo\n0.665187 0.426223 0.714592 Mo\n0.294172 0.282287 0.740503 O\n0.123314 0.049464 0.362606 O\n0.097413 0.482604 0.348588 O\n0.759777 0.962360 0.958955 O\n0.470928 0.374007 0.342190 O\n0.239759 0.571953 0.023075 O\n0.902588 0.517397 0.651413 O\n0.876687 0.950536 0.637395 O\n0.684143 0.136151 0.279354 O\n0.419827 0.845855 0.387381 O\n0.760242 0.428048 0.976925 O\n0.705828 0.717714 0.259498 O\n0.240223 0.037641 0.041046 O\n0.580174 0.154146 0.612619 O\n0.529073 0.625993 0.657810 O\n0.315858 0.863850 0.720647 O\n",
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],
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"formula_full": "Li2 Fe2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-11079",
"created_at": "2022-09-04T14:38:33.834468Z",
"updated_at": "2022-09-04T14:38:33.834490Z",
"structure_string": "Ba2 Ho1 Ta1 O6\n1.0\n5.200070 -0.000000 3.002262\n1.733357 4.902673 3.002262\n0.000000 0.000000 6.004524\nBa Ho Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.499999 Ta\n0.263303 0.736697 0.736697 O\n0.263303 0.736697 0.263301 O\n0.736698 0.263302 0.736697 O\n0.263302 0.263302 0.736697 O\n0.736698 0.263302 0.263302 O\n0.736699 0.736697 0.263301 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.772521371420545,
"density_atomic": 0.06532498182902725,
"volume": 153.08079267702888,
"volume_molar": 9.218740811534452,
"formula_full": "Ba2 Ho1 Ta1 O6",
"formula_reduced": "Ba2HoTaO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-119477",
"created_at": "2022-09-04T14:38:33.859653Z",
"updated_at": "2022-09-04T14:38:33.859678Z",
"structure_string": "Ti4 Fe1 Co1 S8\n1.0\n5.826678 0.022755 0.001008\n-2.877072 5.527915 -1.690685\n-0.000417 -0.001883 6.762962\nTi Fe Co S\n4 1 1 8\ndirect\n0.734250 0.987059 0.372676 Ti\n0.265750 0.012942 0.627324 Ti\n0.733444 0.985961 0.870172 Ti\n0.266556 0.014039 0.129828 Ti\n-0.000000 0.500000 0.000000 Fe\n-0.000000 0.500000 0.500000 Co\n0.958803 0.738506 0.307249 S\n0.442366 0.726034 0.056611 S\n0.959255 0.737297 0.811664 S\n0.443973 0.727160 0.556548 S\n0.040745 0.262703 0.188337 S\n0.557635 0.273966 0.943390 S\n0.041197 0.261495 0.692751 S\n0.556028 0.272840 0.443453 S\n",
"nsites": 14,
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"elements": [
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"density": 4.28166615214715,
"density_atomic": 0.0641451371652765,
"volume": 218.25504814071203,
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"formula_full": "Ti4 Fe1 Co1 S8",
"formula_reduced": "Ti4FeCoS8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 2
},
{
"id": "jvasp-112053",
"created_at": "2022-09-04T14:38:42.920481Z",
"updated_at": "2022-09-04T14:38:42.920493Z",
"structure_string": "H14 C22 S4 N2\n1.0\n3.739031 0.238769 -0.272716\n-0.812145 10.488748 -4.022252\n0.131432 -0.245965 11.023791\nH C S N\n14 22 4 2\ndirect\n0.770858 0.841775 0.009194 H\n0.746777 0.611102 0.386789 H\n0.305205 0.786091 0.840721 H\n0.305204 0.786092 0.340721 H\n0.280065 0.552523 0.717677 H\n0.280064 0.552524 0.217677 H\n0.955476 0.003700 0.672914 H\n0.746777 0.611102 0.886788 H\n0.718504 0.415221 0.280777 H\n0.718503 0.415221 0.780777 H\n0.767644 0.171095 0.190302 H\n0.767644 0.171095 0.690302 H\n0.770857 0.841775 0.509194 H\n0.955477 0.003700 0.172915 H\n0.042251 0.830912 0.683513 C\n0.014890 0.561667 0.041504 C\n0.014890 0.561667 0.541504 C\n0.137378 0.054549 0.861370 C\n0.883712 0.778024 0.554876 C\n0.883713 0.778025 0.054877 C\n0.870343 0.647277 0.985996 C\n0.870343 0.647278 0.485996 C\n0.042251 0.830913 0.183513 C\n0.137379 0.054550 0.361370 C\n0.167827 0.615551 0.670751 C\n0.055028 0.185344 0.876237 C\n0.183854 0.747514 0.741582 C\n0.183854 0.747515 0.241582 C\n0.055029 0.185344 0.376237 C\n0.002604 0.424512 0.464111 C\n0.002604 0.424512 0.964111 C\n0.850651 0.364497 0.337073 C\n0.850650 0.364496 0.837073 C\n0.878597 0.230676 0.287876 C\n0.878597 0.230676 0.787876 C\n0.167827 0.615551 0.170751 C\n0.181413 0.311499 0.022019 S\n0.181413 0.311499 0.522019 S\n0.336417 0.022787 0.986228 S\n0.336417 0.022787 0.486228 S\n0.041890 0.965515 0.239977 N\n0.041890 0.965515 0.739977 N\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.09745636444332734,
"volume": 430.96210534740163,
"volume_molar": 6.179320144352384,
"formula_full": "H14 C22 S4 N2",
"formula_reduced": "H7C11S2N",
"formula_anonymous": "AB2C7D11",
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},
{
"id": "jvasp-119286",
"created_at": "2022-09-04T14:38:48.757877Z",
"updated_at": "2022-09-04T14:38:48.757902Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.062834 -0.203134 0.018902\n-2.219633 7.106019 -1.428142\n-0.020669 0.006434 5.640185\nLi Mn Co O\n7 4 1 12\ndirect\n0.333333 0.333333 0.833334 Li\n0.493468 0.010848 0.752821 Li\n0.173198 0.655818 0.913847 Li\n0.830789 0.332269 0.586740 Li\n0.835877 0.334399 0.079928 Li\n0.179516 0.664881 0.416510 Li\n0.487150 0.001786 0.250159 Li\n0.001214 0.009239 0.502121 Mn\n0.665451 0.657427 0.164547 Mn\n0.001054 0.008615 0.002275 Mn\n0.665611 0.658052 0.664393 Mn\n0.333333 0.333333 0.333334 Co\n0.062430 0.844739 0.711780 O\n0.604236 0.821927 0.954889 O\n0.377374 0.159136 0.531014 O\n0.289292 0.507530 0.135654 O\n0.768779 0.517702 0.379704 O\n0.897887 0.148965 0.286964 O\n0.057086 0.840605 0.209410 O\n0.609581 0.826062 0.457258 O\n0.376278 0.158777 0.048433 O\n0.290388 0.507890 0.618236 O\n0.756439 0.514019 0.878239 O\n0.910225 0.152648 0.788430 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.302381345715432,
"density_atomic": 0.11975174453499757,
"volume": 200.41461686586098,
"volume_molar": 5.028854304698687,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.785541327729885,
"spacegroup": 2
},
{
"id": "jvasp-112188",
"created_at": "2022-09-04T14:38:44.075492Z",
"updated_at": "2022-09-04T14:38:44.075518Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151551 0.109811 0.992722\n0.837325 5.580919 2.408254\n0.236630 0.115782 6.130293\nSn H C F\n2 8 4 4\ndirect\n0.444353 0.531875 0.525746 Sn\n0.944362 0.050058 0.007564 Sn\n0.959096 0.305815 0.263373 H\n0.372913 0.280525 0.272648 H\n0.561024 0.097970 0.510533 H\n0.774019 0.480861 0.022770 H\n0.273974 0.547088 0.956525 H\n0.872892 0.797020 0.756153 H\n0.061037 0.034901 0.573658 H\n0.459073 0.787683 0.781496 H\n0.541575 0.270035 0.355499 C\n0.794045 0.309910 0.178975 C\n0.294017 0.703296 0.785579 C\n0.041563 0.879843 0.745700 C\n0.147556 0.770734 0.282667 F\n0.814077 0.397505 0.663906 F\n0.647533 0.807019 0.246475 F\n0.314098 0.188197 0.873198 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 3.544866092218413,
"density_atomic": 0.10398851388328115,
"volume": 173.09604039734208,
"volume_molar": 5.791159557063558,
"formula_full": "Sn2 H8 C4 F4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-116504",
"created_at": "2022-09-04T14:38:41.062763Z",
"updated_at": "2022-09-04T14:38:41.062789Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.426132 -0.007126 1.313416\n6.884669 2.783672 1.313416\n0.035314 0.006852 9.521670\nLi Mn Co O\n7 2 3 12\ndirect\n0.918294 0.918290 0.749986 Li\n0.081708 0.081707 0.250015 Li\n0.249641 0.249640 0.743914 Li\n0.575709 0.575706 0.757293 Li\n0.750361 0.750357 0.256087 Li\n0.424293 0.424291 0.242708 Li\n0.000000 0.000000 0.000000 Li\n0.339304 0.339302 0.996420 Mn\n0.660698 0.660695 0.003581 Mn\n0.833451 0.833447 0.498484 Co\n0.166551 0.166550 0.501517 Co\n0.500001 0.499999 0.500000 Co\n0.869531 0.869527 0.114316 O\n0.790574 0.790570 0.888893 O\n0.957086 0.957082 0.391031 O\n0.130471 0.130470 0.885685 O\n0.448626 0.448623 0.879575 O\n0.623933 0.623931 0.393992 O\n0.289741 0.289739 0.391284 O\n0.042916 0.042915 0.608970 O\n0.209428 0.209427 0.111108 O\n0.376069 0.376067 0.606009 O\n0.710261 0.710258 0.608717 O\n0.551376 0.551374 0.120425 O\n",
"nsites": 24,
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],
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"density_atomic": 0.12172608892546986,
"volume": 197.16397866602497,
"volume_molar": 4.947288468035165,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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{
"id": "jvasp-116549",
"created_at": "2022-09-04T14:38:43.874083Z",
"updated_at": "2022-09-04T14:38:43.874111Z",
"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
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],
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"formula_full": "Pt2 N8 Cl8 O4",
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"formula_anonymous": "AB2C4D4",
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},
{
"id": "jvasp-112128",
"created_at": "2022-09-04T14:38:42.918034Z",
"updated_at": "2022-09-04T14:38:42.918072Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.125313 0.042299 0.260719\n1.888657 4.067729 0.195091\n0.284870 -0.314721 13.852208\nZn H C O\n1 14 9 4\ndirect\n0.030176 0.025371 0.173616 Zn\n0.717681 0.302740 0.580969 H\n0.212070 0.769776 0.860718 H\n0.904942 0.594265 0.861954 H\n0.233572 0.791455 0.672870 H\n0.937080 0.604934 0.671216 H\n0.414866 0.125134 0.576196 H\n0.310469 0.794947 0.488061 H\n0.660237 0.245087 0.937841 H\n0.343152 0.084023 0.944351 H\n0.668503 0.294407 0.760062 H\n0.365649 0.114922 0.760805 H\n0.810146 0.268792 0.405002 H\n0.478849 0.140013 0.385098 H\n0.010106 0.616287 0.480197 H\n0.238546 0.465824 0.044563 C\n0.367541 0.318301 0.943898 C\n0.194513 0.532573 0.857888 C\n0.379017 0.355057 0.762268 C\n0.296075 0.555934 0.485361 C\n0.429347 0.364620 0.578398 C\n0.521794 0.362553 0.395770 C\n0.447870 0.552810 0.301836 C\n0.224422 0.549597 0.671332 C\n0.082303 0.780964 0.053138 O\n0.673076 0.465214 0.228398 O\n0.148695 0.811729 0.300024 O\n0.310685 0.267222 0.115604 O\n",
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],
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"volume": 231.14105462962763,
"volume_molar": 4.97129987998024,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
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},
{
"id": "jvasp-111965",
"created_at": "2022-09-04T14:38:42.917418Z",
"updated_at": "2022-09-04T14:38:42.917446Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.895227 -0.001046 0.000000\n-2.336056 4.301871 0.000000\n0.000000 0.000000 9.763040\nLi Co Ni O\n4 2 4 12\ndirect\n0.143753 0.642398 0.249046 Li\n0.357601 0.856246 0.750954 Li\n0.643754 0.142397 0.250954 Li\n0.857602 0.356245 0.749046 Li\n0.997785 0.002214 0.000000 Co\n0.497784 0.502214 0.500000 Co\n0.334764 0.665235 0.000000 Ni\n0.834765 0.165234 0.500000 Ni\n0.162919 0.837080 0.500000 Ni\n0.662919 0.337080 0.000000 Ni\n0.330446 -0.003991 0.102356 O\n0.003990 0.669554 0.897644 O\n0.683150 0.024040 0.892352 O\n0.475959 0.816849 0.392352 O\n0.183149 0.524040 0.607648 O\n0.170215 0.173808 0.401559 O\n0.975959 0.316849 0.107648 O\n0.670214 0.673808 0.098441 O\n0.326191 0.329785 0.901559 O\n0.503991 0.169553 0.602356 O\n0.826191 0.829784 0.598441 O\n0.830446 0.496008 0.397644 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li4 Co2 Ni4 O12",
"formula_reduced": "Li2Co(NiO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-112011",
"created_at": "2022-09-04T14:38:42.892285Z",
"updated_at": "2022-09-04T14:38:42.892309Z",
"structure_string": "Ti1 H20 C11 O4\n1.0\n4.777061 -0.167630 0.362164\n0.082657 6.972412 1.591519\n-0.233627 -0.546211 9.121700\nTi H C O\n1 20 11 4\ndirect\n0.028891 0.113594 0.112420 Ti\n0.862077 0.585591 0.517746 H\n0.036597 0.805426 0.322614 H\n0.084515 0.017480 0.401663 H\n0.093448 0.393087 -0.105184 H\n0.032145 0.187618 0.810657 H\n0.774309 0.431655 0.684962 H\n0.378061 0.913458 0.316096 H\n0.385527 0.288704 0.559468 H\n0.725427 0.260508 0.481989 H\n0.379307 0.241135 -0.139426 H\n0.250638 0.494243 0.342211 H\n0.439613 0.923812 0.705278 H\n0.723880 0.907836 0.577580 H\n0.340759 0.701651 0.534411 H\n0.330359 0.578883 0.717568 H\n0.495770 0.600682 0.946227 H\n0.816611 0.641233 0.028910 H\n0.953181 0.675608 0.774832 H\n0.930631 0.907462 0.811167 H\n0.593643 0.593670 0.306425 H\n0.658183 0.706650 0.954683 C\n0.804028 0.782429 0.801205 C\n0.471942 0.652910 0.627963 C\n0.604951 0.828304 0.674765 C\n0.473431 0.460539 0.341551 C\n0.530984 0.866593 0.022641 C\n0.685206 0.509779 0.584709 C\n0.538462 0.336503 0.226418 C\n0.153751 0.940377 0.311379 C\n0.155656 0.245381 -0.108484 C\n0.564859 0.366162 0.496660 C\n0.798643 0.299583 0.202971 O\n0.706005 -0.019707 0.070611 O\n0.272462 -0.108463 0.029709 O\n0.348493 0.274598 0.157005 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Ti",
"density": 1.4206790047649274,
"density_atomic": 0.11660398249246241,
"volume": 308.73731094327877,
"volume_molar": 5.164609845456425,
"formula_full": "Ti1 H20 C11 O4",
"formula_reduced": "TiH20C11O4",
"formula_anonymous": "AB4C11D20",
"energy_above_hull": 4.707666453703704,
"spacegroup": 1
},
{
"id": "jvasp-116510",
"created_at": "2022-09-04T14:38:41.083542Z",
"updated_at": "2022-09-04T14:38:41.083573Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.847813 0.000000 0.000000\n-0.000000 7.268708 3.388489\n-0.000000 -0.058327 9.498512\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.319766 0.334711 Li\n0.000000 0.680234 0.665289 Li\n0.000000 0.000000 0.000000 Li\n0.499999 0.830788 0.829573 Li\n0.499999 0.169212 0.170427 Li\n0.499999 0.500000 0.500000 Li\n0.499999 -0.000000 0.500000 Li\n0.000000 0.158695 0.664741 Mn\n0.000000 0.841305 0.335259 Mn\n0.499999 0.665077 0.167908 Co\n0.499999 0.334922 0.832092 Co\n0.000000 0.500000 -0.000000 Co\n0.499999 0.564990 0.848747 O\n0.000000 0.930392 0.672615 O\n0.000000 0.269377 0.981853 O\n0.000000 0.598993 0.318892 O\n0.499999 0.435010 0.151253 O\n0.499999 0.756283 0.482542 O\n0.499999 0.099299 0.821419 O\n0.000000 0.730623 0.018147 O\n0.000000 0.069608 0.327385 O\n0.000000 0.401007 0.681108 O\n0.499999 0.243717 0.517458 O\n0.499999 0.900701 0.178581 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.440219985108538,
"density_atomic": 0.12171540074729517,
"volume": 197.18129220006156,
"volume_molar": 4.94772290361442,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.689442465948276,
"spacegroup": 10
}
]
}