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{
"id": "jvasp-10921",
"created_at": "2022-09-04T14:37:19.516496Z",
"updated_at": "2022-09-04T14:37:19.516515Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n5.122383 -0.047558 1.166955\n1.399816 6.248190 0.531749\n-0.000060 0.069600 6.424739\nCa Fe Si O\n1 2 4 12\ndirect\n0.250000 0.699450 0.300550 Ca\n0.750000 0.917408 0.082592 Fe\n0.250000 0.090362 0.909638 Fe\n0.265655 0.201625 0.391783 Si\n0.777062 0.384048 0.197580 Si\n0.722938 0.802420 0.615952 Si\n0.234345 0.608218 0.798375 Si\n0.004321 0.640391 0.654357 O\n0.003883 0.378355 0.339062 O\n0.812839 0.897404 0.373549 O\n0.687162 0.626451 0.102596 O\n0.874383 0.183445 0.034715 O\n0.138125 0.805646 0.968726 O\n0.495680 0.345643 0.359609 O\n0.361876 0.031274 0.194354 O\n0.293553 0.376074 0.913233 O\n0.625618 0.965285 0.816555 O\n0.206447 0.086767 0.623926 O\n0.496118 0.660937 0.621646 O\n",
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{
"id": "jvasp-34910",
"created_at": "2022-09-04T14:37:12.603251Z",
"updated_at": "2022-09-04T14:37:12.603271Z",
"structure_string": "Pr1 Zr3 F15\n1.0\n6.889556 0.000144 -2.883584\n-4.332921 5.356471 -2.883584\n0.000069 0.000144 7.468671\nPr Zr F\n1 3 15\ndirect\n0.506232 0.506231 0.506233 Pr\n0.143519 0.143518 0.710794 Zr\n0.710794 0.143518 0.143519 Zr\n0.143519 0.710794 0.143519 Zr\n0.853197 0.066039 0.396787 F\n0.066040 0.396786 0.853196 F\n0.084230 0.325882 0.325883 F\n0.325883 0.325882 0.084231 F\n0.325883 0.084230 0.325883 F\n0.066040 0.853196 0.396787 F\n0.866035 0.645602 0.866036 F\n0.748620 0.407214 0.407215 F\n0.407215 0.407214 0.748621 F\n0.407215 0.748620 0.407215 F\n0.396787 0.853196 0.066041 F\n0.396787 0.066039 0.853196 F\n0.853197 0.396786 0.066041 F\n0.866036 0.866034 0.645604 F\n0.645603 0.866034 0.866036 F\n",
"nsites": 19,
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"elements": [
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],
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"volume": 275.632031361252,
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"formula_full": "Pr1 Zr3 F15",
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"formula_anonymous": "AB3C15",
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"spacegroup": 160
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{
"id": "jvasp-48953",
"created_at": "2022-09-04T14:36:18.601474Z",
"updated_at": "2022-09-04T14:36:18.601497Z",
"structure_string": "Li4 V3 O1 F11\n1.0\n5.616735 0.002186 -0.013089\n-0.737833 5.868136 0.024208\n-1.168594 -1.283561 6.084955\nLi V O F\n4 3 1 11\ndirect\n0.867672 0.659377 0.449738 Li\n0.403105 0.862132 0.680840 Li\n0.679370 0.396579 0.847587 Li\n0.160824 0.376460 0.623141 Li\n0.307240 0.618540 0.138644 V\n0.584481 0.139658 0.342590 V\n0.009536 0.994298 0.986431 V\n0.323937 0.951031 0.129078 O\n0.423028 0.603123 0.846117 F\n0.374685 0.182345 0.550068 F\n0.685777 0.062248 0.861447 F\n0.173396 0.568574 0.394587 F\n0.899896 0.095582 0.261571 F\n0.590589 0.819456 0.422653 F\n0.572012 0.420594 0.199652 F\n0.062267 0.881584 0.697299 F\n0.935479 0.667443 0.026033 F\n0.816892 0.388407 0.587340 F\n0.129817 0.312582 0.955179 F\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "F-Li-O-V",
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"density_atomic": 0.09469658699457947,
"volume": 200.64081085718092,
"volume_molar": 6.359406343065683,
"formula_full": "Li4 V3 O1 F11",
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"formula_anonymous": "AB3C4D11",
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"spacegroup": 1
},
{
"id": "jvasp-103968",
"created_at": "2022-09-04T14:36:32.215678Z",
"updated_at": "2022-09-04T14:36:32.215689Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.890062 -0.125520 -0.338017\n-0.786156 4.170664 -0.237144\n-0.012827 0.096139 10.065311\nCd H C O\n1 8 6 4\ndirect\n0.955196 0.634045 0.185836 Cd\n0.847911 0.410677 0.525398 H\n0.428693 0.500329 0.514467 H\n0.657093 0.950421 0.661917 H\n0.710756 0.468095 0.803585 H\n0.511978 0.950201 0.909865 H\n0.076346 0.923686 0.842233 H\n0.211078 0.945031 0.615382 H\n0.272622 0.475029 0.746664 H\n0.251106 0.264796 0.006039 C\n0.321444 0.096011 0.879471 C\n0.452165 0.312615 0.768982 C\n0.456394 0.109099 0.386218 C\n0.566181 0.299413 0.520434 C\n0.470013 0.107235 0.641696 C\n0.001284 0.129102 0.071315 O\n0.204102 0.857916 0.382102 O\n0.601473 0.204228 0.283365 O\n0.427609 0.550011 0.044702 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 2.623024673385068,
"density_atomic": 0.11699249927074583,
"volume": 162.40357389092023,
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"formula_full": "Cd1 H8 C6 O4",
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{
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"created_at": "2022-09-04T14:36:10.251329Z",
"updated_at": "2022-09-04T14:36:10.251356Z",
"structure_string": "Pr2 Fe17\n1.0\n6.287299 0.030509 0.788304\n0.699403 6.248352 0.788304\n0.033948 0.030509 6.336435\nPr Fe\n2 17\ndirect\n0.344903 0.344903 0.344903 Pr\n0.655097 0.655097 0.655095 Pr\n0.849037 0.334440 0.334439 Fe\n0.150963 0.665560 0.665559 Fe\n0.665559 0.665560 0.150963 Fe\n0.665560 0.150964 0.665559 Fe\n0.285321 1.000000 0.714677 Fe\n-0.000000 0.714679 0.285321 Fe\n0.714679 0.285321 -0.000001 Fe\n0.334441 0.334440 0.849035 Fe\n0.285321 0.714679 0.999999 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.909004 0.909004 0.909002 Fe\n0.090996 0.090996 0.090996 Fe\n0.334440 0.849036 0.334439 Fe\n1.000000 0.285321 0.714677 Fe\n0.714679 0.000000 0.285320 Fe\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Fe-Pr",
"density": 8.227303140779242,
"density_atomic": 0.07646106541142754,
"volume": 248.49248304039907,
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"formula_full": "Pr2 Fe17",
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"formula_anonymous": "A2B17",
"energy_above_hull": 4.102594378947368,
"spacegroup": 166
},
{
"id": "jvasp-62875",
"created_at": "2022-09-04T14:36:15.002439Z",
"updated_at": "2022-09-04T14:36:15.002467Z",
"structure_string": "Ca1 Ni12 B6\n1.0\n3.698822 -4.773775 -0.005421\n3.698822 4.773775 -0.005421\n-2.454213 0.000000 5.517888\nCa Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.869348 0.130652 Ni\n0.186930 0.455379 0.455380 Ni\n0.544621 0.813070 0.544621 Ni\n0.544621 0.544621 0.813070 Ni\n0.813070 0.544621 0.544621 Ni\n0.500000 0.130652 0.869349 Ni\n0.869348 0.500000 0.130652 Ni\n0.130652 0.869348 0.500000 Ni\n0.455379 0.455379 0.186931 Ni\n0.130652 0.500000 0.869349 Ni\n0.869348 0.130652 0.500000 Ni\n0.455379 0.186930 0.455380 Ni\n0.235529 0.235529 0.665575 B\n0.235529 0.665575 0.235529 B\n0.665575 0.235529 0.235529 B\n0.764471 0.334425 0.764471 B\n0.764471 0.764471 0.334426 B\n0.334425 0.764471 0.764471 B\n",
"nsites": 19,
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"elements": [
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"B"
],
"chemical_system": "B-Ca-Ni",
"density": 6.900724442691754,
"density_atomic": 0.09756825517806378,
"volume": 194.73546970092542,
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"formula_full": "Ca1 Ni12 B6",
"formula_reduced": "Ca(Ni2B)6",
"formula_anonymous": "AB6C12",
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},
{
"id": "jvasp-61049",
"created_at": "2022-09-04T14:36:08.691394Z",
"updated_at": "2022-09-04T14:36:08.691424Z",
"structure_string": "Ca1 Ni12 B6\n1.0\n3.698776 -4.773642 -0.005882\n3.698776 4.773642 -0.005882\n-2.453304 -0.000000 5.518145\nCa Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.869341 0.130662 0.500001 Ni\n0.544637 0.544637 0.813077 Ni\n0.455366 0.186925 0.455365 Ni\n0.186925 0.455366 0.455365 Ni\n0.455366 0.455366 0.186924 Ni\n0.130662 0.869341 0.500001 Ni\n0.869341 0.500001 0.130661 Ni\n0.500001 0.130662 0.869341 Ni\n0.813078 0.544637 0.544636 Ni\n0.130662 0.500001 0.869341 Ni\n0.500001 0.869341 0.130661 Ni\n0.544637 0.813078 0.544636 Ni\n0.334427 0.764464 0.764464 B\n0.764464 0.334427 0.764464 B\n0.764464 0.764464 0.334426 B\n0.235538 0.665575 0.235538 B\n0.665575 0.235538 0.235538 B\n0.235538 0.235538 0.665575 B\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.09757302717973844,
"volume": 194.72594577803005,
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"formula_full": "Ca1 Ni12 B6",
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},
{
"id": "jvasp-42547",
"created_at": "2022-09-04T14:36:10.365500Z",
"updated_at": "2022-09-04T14:36:10.365530Z",
"structure_string": "Li2 Fe5 O5 F7\n1.0\n5.776555 0.028227 0.053096\n-0.936005 5.911708 0.027370\n-0.989841 -1.181900 5.668269\nLi Fe O F\n2 5 5 7\ndirect\n0.863377 0.674621 0.403599 Li\n0.318819 0.600829 0.123344 Li\n0.652755 0.396337 0.841045 Fe\n0.147017 0.352294 0.593149 Fe\n0.629330 0.153261 0.342587 Fe\n0.988569 0.008454 0.025999 Fe\n0.407473 0.887750 0.703770 Fe\n0.841393 0.416923 0.605536 O\n0.393525 0.589845 0.780371 O\n0.961678 0.115266 0.342325 O\n0.399824 0.182551 0.574427 O\n0.681792 0.071716 0.913239 O\n0.132699 0.278896 0.904254 F\n0.159707 0.537453 0.360558 F\n0.566894 0.414246 0.181383 F\n0.064459 0.862759 0.695015 F\n0.596737 0.829466 0.442580 F\n0.873945 0.681800 0.047806 F\n0.319994 0.945543 0.119023 F\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.325809470791523,
"density_atomic": 0.09780064355995771,
"volume": 194.27275024373282,
"volume_molar": 6.157567620000438,
"formula_full": "Li2 Fe5 O5 F7",
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"formula_anonymous": "A2B5C5D7",
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"spacegroup": 1
},
{
"id": "jvasp-47298",
"created_at": "2022-09-04T14:38:09.722807Z",
"updated_at": "2022-09-04T14:38:09.722824Z",
"structure_string": "Li4 Mn5 O9 F1\n1.0\n5.105830 -0.022510 -0.007446\n-1.166818 5.209832 0.021507\n-1.787516 -2.535110 7.123743\nLi Mn O F\n4 5 9 1\ndirect\n0.893720 0.811147 0.306912 Li\n0.495091 0.962192 0.477413 Li\n0.112138 0.183449 0.689435 Li\n0.717544 0.414103 0.919124 Li\n0.202145 0.402580 0.391715 Mn\n0.008779 0.984451 0.006495 Mn\n0.601331 0.183320 0.200778 Mn\n0.792552 0.592628 0.597368 Mn\n0.389041 0.790481 0.805658 Mn\n0.436033 0.459192 0.651499 O\n0.862886 0.213016 0.436881 O\n0.278535 0.030190 0.267151 O\n0.664225 0.798599 0.026917 O\n0.943215 0.338061 0.145079 O\n0.137668 0.800304 0.571265 O\n0.555958 0.598505 0.371142 O\n0.001608 0.633933 0.842961 O\n0.356271 0.138939 0.952565 O\n0.750129 0.056445 0.737407 F\n",
"nsites": 19,
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"elements": [
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"Mn",
"O",
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],
"chemical_system": "F-Li-Mn-O",
"density": 4.078678330252264,
"density_atomic": 0.10026595868608794,
"volume": 189.4960188780031,
"volume_molar": 6.006166837594484,
"formula_full": "Li4 Mn5 O9 F1",
"formula_reduced": "Li4Mn5O9F",
"formula_anonymous": "AB4C5D9",
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"spacegroup": 1
},
{
"id": "jvasp-12698",
"created_at": "2022-09-04T14:38:10.675141Z",
"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ca-H-Mn-O-P",
"density": 3.088389317251133,
"density_atomic": 0.09786972133811776,
"volume": 194.1356298988458,
"volume_molar": 6.153221525169021,
"formula_full": "Ca2 Mn1 P2 H4 O10",
"formula_reduced": "Ca2MnP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.785262320072595,
"spacegroup": 2
},
{
"id": "jvasp-119233",
"created_at": "2022-09-04T14:38:27.820782Z",
"updated_at": "2022-09-04T14:38:27.820808Z",
"structure_string": "Zn8 Fe3 N8\n1.0\n10.326353 -0.047850 3.816967\n0.586841 3.384025 -0.000000\n0.178175 -0.030898 7.826872\nZn Fe N\n8 3 8\ndirect\n0.110403 0.944800 0.699320 Zn\n0.889596 0.055201 0.300680 Zn\n0.638729 0.680636 0.511279 Zn\n0.361270 0.319364 0.488722 Zn\n0.836568 0.581715 0.888033 Zn\n0.163431 0.418286 0.111967 Zn\n0.600076 0.199961 0.852213 Zn\n0.399923 0.800039 0.147788 Zn\n0.632548 0.183726 0.198941 Fe\n0.367451 0.816275 0.801060 Fe\n-0.000000 0.500000 0.500000 Fe\n0.260472 0.869765 0.039802 N\n0.739528 0.130235 0.960199 N\n0.308386 0.845808 0.613489 N\n0.691614 0.154193 0.386511 N\n0.539967 0.730017 0.784957 N\n0.460032 0.269984 0.215044 N\n0.021902 0.489050 0.725154 N\n0.978097 0.510951 0.274846 N\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.913028446042693,
"density_atomic": 0.07001863443459275,
"volume": 271.35633468757055,
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"formula_full": "Zn8 Fe3 N8",
"formula_reduced": "Zn8Fe3N8",
"formula_anonymous": "A3B8C8",
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"spacegroup": 12
},
{
"id": "jvasp-48227",
"created_at": "2022-09-04T14:38:10.884622Z",
"updated_at": "2022-09-04T14:38:10.884649Z",
"structure_string": "Li1 Co2 C4 O12\n1.0\n5.035875 0.084489 -0.035286\n-2.366497 5.518475 0.074813\n-0.084698 -0.108320 7.527643\nLi Co C O\n1 2 4 12\ndirect\n0.796170 0.197875 0.444925 Li\n0.997484 0.997459 0.000313 Co\n0.497116 0.508026 0.497839 Co\n0.759941 0.876215 0.733343 C\n0.263706 0.366857 0.763967 C\n0.728820 0.627327 0.230452 C\n0.251004 0.122833 0.268058 C\n0.529636 0.403633 0.736696 O\n-0.009213 0.114988 0.246183 O\n0.143806 0.312161 0.915176 O\n0.134149 0.407413 0.622426 O\n0.846009 0.568246 0.370190 O\n0.471017 0.613963 0.258579 O\n0.017248 0.884379 0.764933 O\n0.395017 0.185287 0.416220 O\n0.634210 0.831462 0.578275 O\n0.647535 0.936439 0.867932 O\n0.857532 0.681678 0.082236 O\n0.352512 0.057494 0.132088 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "C-Co-Li-O",
"density": 2.8751351746413,
"density_atomic": 0.090168898654819,
"volume": 210.71567118430764,
"volume_molar": 6.678733853735666,
"formula_full": "Li1 Co2 C4 O12",
"formula_reduced": "LiCo2(CO3)4",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 1
}
]
}