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{
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"results": [
{
"id": "jvasp-25844",
"created_at": "2022-09-04T14:38:29.999143Z",
"updated_at": "2022-09-04T14:38:29.999159Z",
"structure_string": "Rb2 Al2 Sb2 O7\n1.0\n2.867198 -4.966132 0.000000\n2.867198 4.966132 -0.000000\n0.000000 -0.000000 8.356913\nRb Al Sb O\n2 2 2 7\ndirect\n0.333333 0.666667 0.407889 Rb\n0.666667 0.333333 0.592111 Rb\n0.000000 0.000000 0.793075 Al\n0.000000 0.000000 0.206925 Al\n0.666667 0.333333 0.151468 Sb\n0.333333 0.666667 0.848532 Sb\n0.168039 0.336079 0.716736 O\n0.336079 0.168039 0.283264 O\n0.663922 0.831962 0.716736 O\n0.168039 0.831961 0.716736 O\n0.831962 0.663922 0.283264 O\n0.000000 0.000000 0.000000 O\n0.831961 0.168039 0.283264 O\n",
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"formula_full": "Rb2 Al2 Sb2 O7",
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{
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"created_at": "2022-09-04T14:38:30.515153Z",
"updated_at": "2022-09-04T14:38:30.515181Z",
"structure_string": "Ta4 V2 Zn4 O16\n1.0\n5.296652 -0.000060 -0.015882\n-0.000132 5.921420 -0.001893\n-0.045811 -2.957251 9.543388\nTa V Zn O\n4 2 4 16\ndirect\n0.736049 0.732559 0.773620 Ta\n0.761935 0.959600 0.227760 Ta\n0.261944 0.270657 0.227767 Ta\n0.236057 0.043658 0.773632 Ta\n0.748965 0.361742 0.000691 V\n0.248971 0.641510 0.000693 V\n0.268601 0.872790 0.434985 Zn\n0.229406 0.438572 0.566457 Zn\n0.768616 0.564665 0.434944 Zn\n0.729416 0.130415 0.566411 Zn\n0.431159 0.723996 0.648026 O\n0.860271 0.456372 0.614898 O\n0.637717 0.842136 0.386494 O\n0.137745 0.546831 0.386511 O\n0.360296 0.161096 0.614893 O\n0.066848 0.076560 0.353349 O\n0.086757 0.322548 0.886793 O\n0.923406 0.187768 0.135045 O\n0.911174 0.680697 0.114575 O\n0.586756 0.566838 0.886802 O\n0.574586 0.053428 0.866343 O\n0.931183 0.926619 0.648017 O\n0.423406 0.949810 0.135035 O\n0.074570 0.815513 0.866354 O\n0.411162 0.436411 0.114578 O\n0.566859 0.279249 0.353357 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 7.453183397583031,
"density_atomic": 0.08687458564326207,
"volume": 299.282002987217,
"volume_molar": 6.931993649706776,
"formula_full": "Ta4 V2 Zn4 O16",
"formula_reduced": "Ta2VZn2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 3.0185316461538463,
"spacegroup": 15
},
{
"id": "jvasp-51700",
"created_at": "2022-09-04T14:38:20.595629Z",
"updated_at": "2022-09-04T14:38:20.595655Z",
"structure_string": "Rb2 P2 H4 O8\n1.0\n-3.780570 3.780570 3.633018\n3.780570 -3.780570 3.633018\n3.780570 3.780570 -3.633018\nRb P H O\n2 2 4 8\ndirect\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.734301 0.125000 0.109301 H\n0.015699 0.625000 0.890699 H\n0.375000 0.265699 0.390699 H\n0.875000 0.984301 0.609301 H\n0.728279 0.281464 0.266724 O\n0.735261 0.968537 0.946817 O\n0.014739 0.461556 0.733276 O\n0.021721 0.788444 0.053183 O\n0.538444 0.271721 0.553183 O\n0.031463 0.978279 0.766724 O\n0.718537 0.985261 0.446817 O\n0.211556 0.264739 0.233276 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"H",
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],
"chemical_system": "H-O-P-Rb",
"density": 2.9173790098758587,
"density_atomic": 0.07703318849939277,
"volume": 207.7026838909326,
"volume_molar": 7.817592491381128,
"formula_full": "Rb2 P2 H4 O8",
"formula_reduced": "RbP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.2141574375,
"spacegroup": 122
},
{
"id": "jvasp-25581",
"created_at": "2022-09-04T14:38:12.291792Z",
"updated_at": "2022-09-04T14:38:12.291824Z",
"structure_string": "Sr3 P6 N8 O6\n1.0\n3.666821 -6.351121 0.000000\n3.666821 6.351121 -0.000000\n-0.000000 -0.000000 6.056683\nSr P N O\n3 6 8 6\ndirect\n0.666667 0.333333 0.383360 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.616640 Sr\n0.824399 0.602180 0.888929 P\n0.602180 0.777780 0.111070 P\n0.397820 0.222220 0.888929 P\n0.175600 0.397820 0.111070 P\n0.777780 0.175600 0.888929 P\n0.222220 0.824399 0.111070 P\n0.027756 0.330311 0.893966 N\n0.666667 0.333333 0.918733 N\n0.333333 0.666667 0.081266 N\n0.302555 0.972244 0.893966 N\n0.697445 0.027756 0.106033 N\n0.669689 0.697445 0.893966 N\n0.330311 0.302555 0.106033 N\n0.972244 0.669689 0.106033 N\n0.927453 0.636423 0.660149 O\n0.072546 0.363577 0.339851 O\n0.363577 0.291031 0.660149 O\n0.291030 0.927453 0.339851 O\n0.708969 0.072546 0.660149 O\n0.636423 0.708969 0.339851 O\n",
"nsites": 23,
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"elements": [
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"P",
"N",
"O"
],
"chemical_system": "N-O-P-Sr",
"density": 3.8658584089284402,
"density_atomic": 0.08153102453497005,
"volume": 282.10120173498996,
"volume_molar": 7.386318023535939,
"formula_full": "Sr3 P6 N8 O6",
"formula_reduced": "Sr3P6(N4O3)2",
"formula_anonymous": "A3B6C6D8",
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},
{
"id": "jvasp-108865",
"created_at": "2022-09-04T14:38:12.321696Z",
"updated_at": "2022-09-04T14:38:12.321719Z",
"structure_string": "K1 Rb2 Ga1 Br6\n1.0\n6.846323 -0.000000 3.952726\n2.282108 6.454775 3.952726\n-0.000000 -0.000000 7.905453\nK Rb Ga Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.771662 0.228338 0.228338 Br\n0.228338 0.228338 0.771662 Br\n0.228338 0.771663 0.771662 Br\n0.228338 0.771663 0.228338 Br\n0.771662 0.228338 0.771662 Br\n0.771662 0.771663 0.228339 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-K-Rb",
"density": 3.6085200005708304,
"density_atomic": 0.028624291504465663,
"volume": 349.35362499504674,
"volume_molar": 21.03856704736426,
"formula_full": "K1 Rb2 Ga1 Br6",
"formula_reduced": "KRb2GaBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-24340",
"created_at": "2022-09-04T14:38:20.511356Z",
"updated_at": "2022-09-04T14:38:20.511384Z",
"structure_string": "Li4 U6 P4 O30\n1.0\n6.909783 -0.000000 -1.887565\n-0.515631 6.890516 -1.887565\n0.002613 0.002816 13.600626\nLi U P O\n4 6 4 30\ndirect\n0.691636 0.441637 0.883275 Li\n0.941636 0.191637 0.383275 Li\n0.308363 0.558364 0.116726 Li\n0.058363 0.808364 0.616727 Li\n0.459034 0.209034 0.418068 U\n0.540966 0.790967 0.581933 U\n0.290966 0.040966 0.081933 U\n0.875000 0.625000 0.250001 U\n0.709034 0.959035 0.918068 U\n0.125000 0.375001 0.750000 U\n0.837082 0.087082 0.174164 P\n0.587082 0.337082 0.674164 P\n0.162917 0.912918 0.825837 P\n0.412918 0.662918 0.325837 P\n0.196613 0.446614 0.893227 O\n0.126066 0.703740 0.752135 O\n0.287604 0.293039 0.075209 O\n0.946613 0.696614 0.393227 O\n0.370051 0.951801 0.903602 O\n0.053386 0.303387 0.606774 O\n0.548394 0.626067 0.252134 O\n0.548199 0.466452 0.596400 O\n0.966451 0.048200 0.096400 O\n0.126066 0.048394 0.752134 O\n0.548199 0.129949 0.596400 O\n0.803386 0.553387 0.106774 O\n0.287604 0.782171 0.075209 O\n0.282170 0.787605 0.575210 O\n0.712395 0.217830 0.924792 O\n0.629948 0.048200 0.096400 O\n0.712396 0.706962 0.924792 O\n0.717829 0.212396 0.424792 O\n0.451800 0.533549 0.403601 O\n0.451800 0.870052 0.403601 O\n0.203739 0.626067 0.252134 O\n0.873933 0.296261 0.247867 O\n0.796260 0.373934 0.747867 O\n0.206961 0.212396 0.424791 O\n0.033549 0.951801 0.903601 O\n0.451606 0.373934 0.747867 O\n0.375000 0.125000 0.250000 O\n0.793038 0.787605 0.575210 O\n0.873933 0.951607 0.247867 O\n0.625000 0.875001 0.750001 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 5.281446646400378,
"density_atomic": 0.06794044125695381,
"volume": 647.6260557918665,
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"formula_full": "Li4 U6 P4 O30",
"formula_reduced": "Li2U3P2O15",
"formula_anonymous": "A2B2C3D15",
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"spacegroup": 141
},
{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
"nsites": 14,
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],
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"density_atomic": 0.05637598694280692,
"volume": 248.33268132765306,
"volume_molar": 10.68210258759536,
"formula_full": "Cu4 Si2 Ni1 S7",
"formula_reduced": "Cu4Si2NiS7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 5
},
{
"id": "jvasp-86582",
"created_at": "2022-09-04T14:38:08.813427Z",
"updated_at": "2022-09-04T14:38:08.813453Z",
"structure_string": "Sr6 Cu3 Cl3 O6\n1.0\n4.016557 0.000000 -0.000000\n-2.008279 3.478441 0.000000\n-0.000000 -0.000000 27.634859\nSr Cu Cl O\n6 3 3 6\ndirect\n0.332767 0.999169 0.576609 Sr\n0.666402 0.667233 0.243276 Sr\n0.333598 0.000831 0.090058 Sr\n0.667234 0.666402 0.756724 Sr\n0.999169 0.332767 0.423391 Sr\n0.000831 0.333598 0.909942 Sr\n0.667279 0.667278 0.000000 Cu\n0.332722 -0.000000 0.333333 Cu\n-0.000000 0.332722 0.666667 Cu\n-0.000000 0.334094 0.166667 Cl\n0.665907 0.665906 0.500000 Cl\n0.334094 -0.000000 0.833333 Cl\n0.666930 0.667507 0.065817 O\n0.999423 0.332493 0.600849 O\n0.667507 0.666929 0.934183 O\n0.332493 0.999422 0.399151 O\n0.000578 0.333071 0.732484 O\n0.333071 0.000578 0.267516 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.9512391778459803,
"density_atomic": 0.04662047307087142,
"volume": 386.09646823267525,
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"formula_full": "Sr6 Cu3 Cl3 O6",
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"spacegroup": 166
},
{
"id": "jvasp-117408",
"created_at": "2022-09-04T14:38:26.524843Z",
"updated_at": "2022-09-04T14:38:26.524872Z",
"structure_string": "Li1 Ni1 P2 O7\n1.0\n5.083834 -0.006608 0.780330\n-1.198307 4.940595 0.780330\n0.021517 0.027324 4.433638\nLi Ni P O\n1 1 2 7\ndirect\n0.492815 0.507184 0.000000 Li\n0.122085 0.877913 0.000000 Ni\n0.573957 0.010294 0.407283 P\n0.989705 0.426042 0.592718 P\n0.423942 0.819974 0.719268 O\n0.395940 0.110356 0.189018 O\n0.782513 0.873049 0.263324 O\n0.126950 0.217485 0.736677 O\n0.180024 0.576056 0.280733 O\n0.709908 0.290090 0.500000 O\n0.889643 0.604059 0.810983 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.580544195617182,
"density_atomic": 0.09900250686889872,
"volume": 111.10829763701277,
"volume_molar": 6.082816436127875,
"formula_full": "Li1 Ni1 P2 O7",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.521967990909091,
"spacegroup": 5
},
{
"id": "jvasp-46469",
"created_at": "2022-09-04T14:38:12.260202Z",
"updated_at": "2022-09-04T14:38:12.260227Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n0.000000 4.070555 4.070555\n4.054221 -0.002530 4.073084\n4.054221 4.073084 -0.002530\nLi Mn Fe O\n1 2 3 8\ndirect\n0.125346 0.124654 0.124654 Li\n0.497635 0.498911 0.005821 Mn\n0.497635 0.005821 0.498911 Mn\n0.008036 0.497677 0.497677 Fe\n0.496612 0.497677 0.497677 Fe\n0.873435 0.876565 0.876565 Fe\n0.715408 0.259748 0.259748 O\n0.265096 0.259748 0.259748 O\n0.262348 0.715485 0.259819 O\n0.262348 0.259819 0.715485 O\n0.738028 0.737242 0.286702 O\n0.738028 0.286702 0.737242 O\n0.737941 0.739975 0.739975 O\n0.282107 0.739975 0.739975 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.090121571159053,
"density_atomic": 0.10407440785333033,
"volume": 134.51914153314115,
"volume_molar": 5.786380037335273,
"formula_full": "Li1 Mn2 Fe3 O8",
"formula_reduced": "LiMn2Fe3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-117427",
"created_at": "2022-09-04T14:38:26.535229Z",
"updated_at": "2022-09-04T14:38:26.535250Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.266902 -0.008390 -2.246986\n-2.612193 8.709285 -0.184806\n-0.100421 0.037295 5.202057\nLi Mn B O\n2 4 4 12\ndirect\n0.674340 0.189478 0.254120 Li\n0.325659 0.810522 0.745880 Li\n0.744371 0.398851 0.759840 Mn\n0.751895 0.870240 0.277613 Mn\n0.248103 0.129760 0.722386 Mn\n0.255629 0.601146 0.240160 Mn\n0.744720 0.053602 0.780268 B\n0.742223 0.530531 0.274335 B\n0.257778 0.469470 0.725665 B\n0.255280 0.946398 0.219731 B\n0.281120 0.606896 0.622373 O\n0.332932 0.825571 0.141082 O\n0.358085 0.357831 0.661934 O\n0.705431 0.918280 0.887478 O\n0.294569 0.081720 0.112521 O\n0.839327 0.070510 0.566349 O\n0.667067 0.174429 0.858917 O\n0.718882 0.393104 0.377625 O\n0.862281 0.559850 0.087177 O\n0.137726 0.440154 0.912829 O\n0.641911 0.642167 0.338063 O\n0.160672 0.929490 0.433650 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.2879282722460004,
"density_atomic": 0.09290574374298344,
"volume": 236.79913763847907,
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"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 2
},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ni",
"H"
],
"chemical_system": "Ca-H-Mg-Ni",
"density": 2.8211678720555917,
"density_atomic": 0.09356306493057369,
"volume": 299.2633901078033,
"volume_molar": 6.436450926942795,
"formula_full": "Ca4 Mg4 Ni4 H16",
"formula_reduced": "CaMgNiH4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5695645528571431,
"spacegroup": 198
}
]
}