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{
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"results": [
{
"id": "jvasp-119280",
"created_at": "2022-09-04T14:38:49.284315Z",
"updated_at": "2022-09-04T14:38:49.284343Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.757545 -0.038602 0.008178\n-0.061819 8.284699 -0.059830\n0.198215 -0.038605 5.754127\nLi Ti Co O\n4 4 4 16\ndirect\n0.501841 0.375000 0.248160 Li\n0.001852 0.875000 0.748148 Li\n0.498130 0.624997 0.751847 Li\n-0.001846 0.125003 0.251871 Li\n0.511387 0.011380 0.011365 Ti\n0.011369 0.511379 0.511367 Ti\n0.238631 0.238623 0.738630 Ti\n0.738634 0.738622 0.238613 Ti\n0.000063 0.499931 0.000074 Co\n0.749927 0.250070 0.749938 Co\n0.500071 -0.000069 0.500063 Co\n0.249938 0.750069 0.249929 Co\n0.727842 0.016113 0.738600 O\n0.227840 0.516112 0.238606 O\n0.271542 0.983263 0.260766 O\n0.771532 0.483265 0.760777 O\n0.489234 0.766737 0.478460 O\n-0.010777 0.266736 0.978470 O\n-0.007238 0.740530 0.479336 O\n0.002808 0.263903 0.516239 O\n0.270664 0.009471 0.757238 O\n0.770652 0.509469 0.257250 O\n0.733779 0.986097 0.247182 O\n0.233760 0.486098 0.747192 O\n0.011401 0.733887 0.022159 O\n0.502818 0.763904 0.016221 O\n0.492749 0.240533 0.979349 O\n0.511394 0.233888 0.522162 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10202997525680459,
"volume": 274.4291560350312,
"volume_molar": 5.9023250224677195,
"formula_full": "Li4 Ti4 Co4 O16",
"formula_reduced": "LiTiCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 24
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{
"id": "jvasp-120746",
"created_at": "2022-09-04T14:38:49.192434Z",
"updated_at": "2022-09-04T14:38:49.192458Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.803175 -0.000000 0.000000\n0.000000 6.209487 0.000000\n-0.000000 -0.000000 9.384885\nLi Ni P O\n4 4 4 16\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.963892 0.250000 0.139784 Ni\n0.463892 0.750000 0.360216 Ni\n0.536109 0.250000 0.639783 Ni\n0.036109 0.750000 0.860216 Ni\n0.031904 0.250000 0.814946 P\n0.531904 0.750000 0.685053 P\n0.468097 0.250000 0.314947 P\n0.968097 0.750000 0.185053 P\n0.157761 0.049832 0.888953 O\n0.612350 0.750000 0.847193 O\n0.112350 0.250000 0.652806 O\n0.657762 0.950168 0.611046 O\n0.657762 0.549832 0.611046 O\n0.210568 0.750000 0.664905 O\n0.789433 0.250000 0.335094 O\n0.842240 0.549832 0.111046 O\n0.342239 0.450168 0.388954 O\n0.887651 0.750000 0.347193 O\n0.387651 0.250000 0.152807 O\n0.842240 0.950168 0.111046 O\n0.157761 0.450168 0.888953 O\n0.289432 0.750000 0.164905 O\n0.342239 0.049832 0.388954 O\n0.710569 0.250000 0.835094 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.8111594892588783,
"density_atomic": 0.10003338010837194,
"volume": 279.9065668846337,
"volume_molar": 6.020131233670067,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0670517,
"spacegroup": 62
},
{
"id": "jvasp-10884",
"created_at": "2022-09-04T14:37:10.720637Z",
"updated_at": "2022-09-04T14:37:10.720660Z",
"structure_string": "K2 Pr2 Ge2 Se8\n1.0\n0.000000 6.915940 -0.000301\n7.071308 0.000000 0.000000\n0.000000 -2.755940 -8.482077\nK Pr Ge Se\n2 2 2 8\ndirect\n0.254933 0.495468 0.062229 K\n0.745067 0.995469 0.937771 K\n0.230644 0.498494 0.554135 Pr\n0.769356 -0.001506 0.445866 Pr\n0.217628 0.968122 0.315143 Ge\n0.782372 0.468122 0.684857 Ge\n0.009018 0.243814 0.278971 Se\n0.965115 0.724395 0.264921 Se\n0.582323 0.462525 0.855304 Se\n0.417677 0.962525 0.144696 Se\n0.423678 0.910483 0.580654 Se\n0.576322 0.410483 0.419346 Se\n0.034885 0.224395 0.735079 Se\n0.990983 0.743814 0.721030 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ge",
"Se"
],
"chemical_system": "Ge-K-Pr-Se",
"density": 4.551342369380662,
"density_atomic": 0.03374960644741337,
"volume": 414.8196519510225,
"volume_molar": 17.8435881004519,
"formula_full": "K2 Pr2 Ge2 Se8",
"formula_reduced": "KPrGeSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-43510",
"created_at": "2022-09-04T14:37:16.818051Z",
"updated_at": "2022-09-04T14:37:16.818071Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.700810 0.000000 -0.000000\n2.850405 4.908301 -0.000263\n2.850405 1.635852 4.627678\nLi Co Ni O\n2 2 2 8\ndirect\n0.121159 0.128840 0.128841 Li\n0.878839 0.871159 0.871160 Li\n0.500000 -0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000001 0.499999 0.500001 Ni\n0.499999 0.499999 0.500001 Ni\n0.265327 0.263567 0.263567 O\n0.263564 0.263340 0.709528 O\n0.263564 0.709527 0.263341 O\n0.707538 0.263567 0.263567 O\n0.292460 0.736432 0.736434 O\n0.736434 0.736659 0.290473 O\n0.736434 0.290472 0.736660 O\n0.734671 0.736432 0.736434 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.836169508472857,
"density_atomic": 0.10811573933628502,
"volume": 129.49085938777299,
"volume_molar": 5.570087016903831,
"formula_full": "Li2 Co2 Ni2 O8",
"formula_reduced": "LiCoNiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-44767",
"created_at": "2022-09-04T14:38:07.740561Z",
"updated_at": "2022-09-04T14:38:07.740588Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.839708 -0.239325 -0.090237\n0.207213 5.840936 0.090237\n-3.007133 -2.818431 4.145023\nLi V Fe O\n2 2 2 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500001 0.000000 Li\n0.376928 0.626928 0.750000 V\n0.623072 0.373072 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000001 0.499999 Fe\n0.253576 0.255769 0.502193 O\n0.261916 0.752920 0.508997 O\n0.743923 0.752920 0.991002 O\n0.746424 0.248617 0.002193 O\n0.253575 0.751382 -0.002193 O\n0.256077 0.247080 0.008997 O\n0.738084 0.247080 0.491002 O\n0.746424 0.744231 0.497806 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.168132996521929,
"density_atomic": 0.09886481163375929,
"volume": 141.60751200196927,
"volume_molar": 6.091288356780345,
"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.645913385714286,
"spacegroup": 74
},
{
"id": "jvasp-120745",
"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
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"elements": [
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],
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"density_atomic": 0.08210730551303425,
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"volume_molar": 7.334476174040332,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-112808",
"created_at": "2022-09-04T14:38:44.325137Z",
"updated_at": "2022-09-04T14:38:44.325166Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n4.981318 -0.000002 -0.000017\n-0.000000 10.380751 0.001023\n0.000026 -0.000703 6.714223\nLi V Si O\n4 4 4 16\ndirect\n0.242549 0.153069 0.502120 Li\n0.742549 0.346930 0.002119 Li\n0.242549 0.653067 0.997880 Li\n0.742548 0.846929 0.497879 Li\n0.744619 0.333323 0.509690 V\n0.244619 0.666675 0.490308 V\n0.244618 0.166674 0.009692 V\n0.744619 0.833324 0.990306 V\n0.249748 0.908037 0.243734 Si\n0.749748 0.591961 0.743732 Si\n0.249748 0.408036 0.256266 Si\n0.749749 0.091962 0.756265 Si\n0.119570 0.334693 0.451652 O\n0.619571 0.165305 0.951652 O\n0.129851 0.840628 0.446948 O\n0.629853 0.659371 0.946947 O\n0.129853 0.340627 0.053052 O\n0.629852 0.159369 0.553051 O\n0.575298 0.880187 0.235927 O\n0.684218 0.436992 0.740893 O\n0.575297 0.380188 0.264073 O\n0.075298 0.119811 0.764072 O\n0.684216 0.936990 0.759106 O\n0.184217 0.563007 0.259107 O\n0.619570 0.665304 0.548347 O\n0.184216 0.063007 0.240893 O\n0.075298 0.619811 0.735926 O\n0.119570 0.834693 0.048347 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08064718710762266,
"volume": 347.19127850837936,
"volume_molar": 7.467266963649369,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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],
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"density_atomic": 0.10450543310047324,
"volume": 267.9286537483687,
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"formula_full": "H16 N4 Cl4 O4",
"formula_reduced": "H4NClO",
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"spacegroup": 14
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{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
"nsites": 14,
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"elements": [
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"Pb",
"O"
],
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"density": 6.255510747463308,
"density_atomic": 0.06436987174393807,
"volume": 217.49305413706105,
"volume_molar": 9.355527045254872,
"formula_full": "Cu2 As2 Pb2 O8",
"formula_reduced": "CuAsPbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-119683",
"created_at": "2022-09-04T14:38:52.443035Z",
"updated_at": "2022-09-04T14:38:52.443060Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
"nsites": 28,
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"elements": [
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"S"
],
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"density": 4.379008780387093,
"density_atomic": 0.04866162598255002,
"volume": 575.4020634255163,
"volume_molar": 12.375543641224668,
"formula_full": "Zr4 Cr4 Ag4 S16",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Pr",
"Si",
"Se"
],
"chemical_system": "K-Pr-Se-Si",
"density": 4.302902676732136,
"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
"volume_molar": 17.394618376769234,
"formula_full": "K2 Pr2 Si2 Se8",
"formula_reduced": "KPrSiSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.3594657023809529,
"spacegroup": 4
},
{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"V",
"Cu",
"S"
],
"chemical_system": "Cu-S-V-Zr",
"density": 4.195001549124214,
"density_atomic": 0.05295069452986878,
"volume": 264.396909696865,
"volume_molar": 11.373110047882356,
"formula_full": "Zr2 V2 Cu2 S8",
"formula_reduced": "ZrVCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.412172735714286,
"spacegroup": 74
}
]
}