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"results": [
{
"id": "jvasp-117067",
"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
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"volume": 232.376067794992,
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{
"id": "jvasp-110353",
"created_at": "2022-09-04T14:38:38.503813Z",
"updated_at": "2022-09-04T14:38:38.503845Z",
"structure_string": "K2 Sb1 Au1 Cl6\n1.0\n6.485572 -0.000000 3.744447\n2.161858 6.114656 3.744447\n0.000000 0.000000 7.488894\nK Sb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749928 0.250072 0.250072 Cl\n0.250072 0.250072 0.749928 Cl\n0.250072 0.749929 0.749928 Cl\n0.250072 0.749929 0.250072 Cl\n0.749928 0.250072 0.749928 Cl\n0.749928 0.749929 0.250072 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Au",
"Cl"
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"density": 3.408673361884074,
"density_atomic": 0.033671464200643875,
"volume": 296.9873819686397,
"volume_molar": 17.88499818159034,
"formula_full": "K2 Sb1 Au1 Cl6",
"formula_reduced": "K2SbAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-116663",
"created_at": "2022-09-04T14:38:43.683175Z",
"updated_at": "2022-09-04T14:38:43.683184Z",
"structure_string": "Pr2 Mn3 Sb3 O14\n1.0\n6.334739 -0.026860 3.502028\n1.980434 6.017269 3.502028\n-0.016102 -0.011600 7.331903\nPr Mn Sb O\n2 3 3 14\ndirect\n0.500000 -0.000000 0.000000 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.434873 0.818775 0.416866 O\n0.829485 0.414446 0.825117 O\n0.414446 0.829485 0.825117 O\n0.818775 0.434873 0.416866 O\n0.825509 0.825509 0.447443 O\n0.412079 0.412079 0.848401 O\n0.181225 0.565127 0.583134 O\n0.170515 0.585554 0.174883 O\n0.585554 0.170515 0.174883 O\n0.897471 0.897472 0.855593 O\n0.174491 0.174491 0.552557 O\n0.587921 0.587921 0.151599 O\n0.565127 0.181225 0.583134 O\n0.102528 0.102528 0.144407 O\n",
"nsites": 22,
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"elements": [
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"Mn",
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"O"
],
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"density_atomic": 0.07846383445305559,
"volume": 280.3839520889393,
"volume_molar": 7.675052846930402,
"formula_full": "Pr2 Mn3 Sb3 O14",
"formula_reduced": "Pr2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
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"spacegroup": 12
},
{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
"nsites": 28,
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"elements": [
"Li",
"Fe",
"P",
"O"
],
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"density": 3.1081056526705124,
"density_atomic": 0.08305295331105557,
"volume": 337.1343086998062,
"volume_molar": 7.2509652214840195,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-112210",
"created_at": "2022-09-04T14:38:46.693204Z",
"updated_at": "2022-09-04T14:38:46.693238Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.425479 0.387200 -0.000134\n-0.283420 8.118629 -0.000122\n0.000451 -0.000177 10.097223\nSn H C F\n2 24 12 4\ndirect\n0.289723 0.725882 0.537765 Sn\n0.619899 0.580441 0.037782 Sn\n0.763922 0.547308 0.783452 H\n0.441670 0.433728 0.812561 H\n0.747348 0.198962 0.902782 H\n0.069335 0.314729 0.917251 H\n0.162484 0.107328 0.402743 H\n0.145899 0.758970 0.283420 H\n0.468155 0.872543 0.312568 H\n-0.174843 0.958824 0.168238 H\n0.133521 0.084049 0.153502 H\n0.633184 0.235499 0.116093 H\n0.521054 0.190203 0.278694 H\n0.840469 -0.008419 0.417209 H\n0.084695 0.347436 0.668275 H\n0.776330 0.222214 0.653542 H\n0.825671 0.927398 0.723052 H\n0.006922 -0.052005 0.877005 H\n0.470709 0.792490 0.785470 H\n0.084126 0.378889 0.222967 H\n0.148233 0.672279 0.789154 H\n0.902998 0.358262 0.376944 H\n0.761585 0.633979 0.289163 H\n0.439123 0.513763 0.285514 H\n0.276630 0.070749 0.616132 H\n0.388793 0.116061 0.778724 H\n-0.064063 0.061177 0.215922 C\n0.868948 0.297807 0.855144 C\n0.242090 0.850001 0.349359 C\n0.040869 0.008485 0.355104 C\n0.667702 0.456285 0.849383 C\n0.719724 0.213890 0.217797 C\n0.862252 0.368589 0.269551 C\n0.047580 0.937683 0.769605 C\n0.190105 0.092375 0.717840 C\n0.665754 0.525036 0.245445 C\n0.244036 0.781233 0.745443 C\n0.973904 0.245094 0.715965 C\n0.129342 0.592342 0.036608 F\n0.780361 0.714010 0.536600 F\n0.314254 0.484005 0.511921 F\n0.595319 0.822323 0.011958 F\n",
"nsites": 42,
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"elements": [
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"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.1982936410441822,
"density_atomic": 0.11541968481890205,
"volume": 363.889401239482,
"volume_molar": 5.21760284603876,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 4
},
{
"id": "jvasp-112412",
"created_at": "2022-09-04T14:38:40.036922Z",
"updated_at": "2022-09-04T14:38:40.036952Z",
"structure_string": "Rb4 Na8 Co4 O10\n1.0\n6.472495 -0.000000 0.000000\n0.000000 6.472495 0.000000\n-0.000000 -0.000000 10.038521\nRb Na Co O\n4 8 4 10\ndirect\n0.302018 0.302018 -0.000000 Rb\n0.197982 0.802017 0.500000 Rb\n0.802017 0.197982 0.500000 Rb\n0.697982 0.697982 -0.000000 Rb\n-0.000000 0.500000 0.750000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.000000 0.776162 Na\n0.500000 0.000000 0.250000 Na\n0.500000 0.500000 0.276162 Na\n0.500000 0.500000 0.723837 Na\n0.000000 0.000000 0.223837 Na\n-0.000000 0.500000 0.250000 Na\n0.289769 0.289769 0.500000 Co\n0.210230 0.789769 -0.000000 Co\n0.710230 0.710230 0.500000 Co\n0.789769 0.210230 -0.000000 Co\n0.777146 0.777146 0.330385 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.722853 0.277146 0.830385 O\n0.277146 0.722853 0.830385 O\n0.222854 0.222854 0.330385 O\n0.777146 0.777146 0.669615 O\n0.222854 0.222854 0.669615 O\n0.722853 0.277146 0.169615 O\n0.277146 0.722853 0.169615 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Na-O-Rb",
"density": 3.638638092596424,
"density_atomic": 0.06182443681714836,
"volume": 420.5456828809855,
"volume_molar": 9.74071268584468,
"formula_full": "Rb4 Na8 Co4 O10",
"formula_reduced": "Rb2Na4Co2O5",
"formula_anonymous": "A2B2C4D5",
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"spacegroup": 136
},
{
"id": "jvasp-111236",
"created_at": "2022-09-04T14:38:48.499205Z",
"updated_at": "2022-09-04T14:38:48.499228Z",
"structure_string": "Rb2 Li1 Ga1 F6\n1.0\n5.015136 -0.000000 2.895490\n1.671712 4.728315 2.895490\n-0.000000 -0.000000 5.790980\nRb Li Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750001 0.750000 Rb\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.236885 0.236885 0.763115 F\n0.236884 0.763116 0.763115 F\n0.763116 0.763116 0.236884 F\n0.236884 0.763116 0.236884 F\n0.763116 0.236885 0.763115 F\n0.763116 0.236885 0.236884 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "F-Ga-Li-Rb",
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"density_atomic": 0.07282136558339279,
"volume": 137.32233555203393,
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"formula_full": "Rb2 Li1 Ga1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-112767",
"created_at": "2022-09-04T14:38:43.683050Z",
"updated_at": "2022-09-04T14:38:43.683065Z",
"structure_string": "Li7 Si2 Ni3 O12\n1.0\n4.799199 0.000059 -0.814867\n-2.399525 4.211444 0.407211\n0.004136 -0.000034 9.579287\nLi Si Ni O\n7 2 3 12\ndirect\n0.583293 0.666575 0.750001 Li\n0.340290 0.666691 0.996758 Li\n0.826409 0.666701 0.503243 Li\n0.177597 0.342659 0.502743 Li\n0.665080 0.342676 0.997264 Li\n0.501549 0.990659 0.502718 Li\n0.989113 0.990677 0.997274 Li\n0.916571 0.333139 0.750000 Si\n0.250031 0.000050 0.750001 Si\n0.083356 0.666707 0.250000 Ni\n0.748818 -0.002372 0.249998 Ni\n0.417916 0.335834 0.250002 Ni\n0.618291 0.037641 0.855652 O\n0.461417 0.666664 0.370023 O\n0.705292 0.666749 0.129977 O\n0.177995 0.666593 0.644529 O\n0.988618 0.666616 0.855471 O\n0.049981 0.338063 0.137936 O\n0.788072 0.338005 0.362050 O\n0.378643 -0.004538 0.137961 O\n0.116776 -0.004597 0.362053 O\n0.247252 0.295574 0.855646 O\n0.919352 0.037625 0.644348 O\n0.548320 0.295559 0.644356 O\n",
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],
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"density_atomic": 0.12394910320063707,
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"formula_full": "Li7 Si2 Ni3 O12",
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{
"id": "jvasp-110575",
"created_at": "2022-09-04T14:38:39.059230Z",
"updated_at": "2022-09-04T14:38:39.059248Z",
"structure_string": "K1 Ti2 Bi1 O6\n1.0\n4.798886 -0.000000 2.770638\n1.599629 4.524433 2.770638\n0.000000 0.000000 5.541276\nK Ti Bi O\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ti\n0.750001 0.750000 0.750001 Ti\n0.500001 0.500000 0.500001 Bi\n0.500000 0.000000 -0.000000 O\n0.000000 0.500000 0.500001 O\n0.000000 0.000000 0.500000 O\n0.500001 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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],
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"density_atomic": 0.08311618928128062,
"volume": 120.3135043421943,
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"formula_full": "K1 Ti2 Bi1 O6",
"formula_reduced": "KTi2BiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-113041",
"created_at": "2022-09-04T14:38:43.670326Z",
"updated_at": "2022-09-04T14:38:43.670337Z",
"structure_string": "Ba6 Zr2 Ir4 O18\n1.0\n5.849788 0.000000 0.000000\n-2.924894 5.066064 0.000000\n-0.000000 -0.000000 14.547022\nBa Zr Ir O\n6 2 4 18\ndirect\n0.333334 0.666666 0.093544 Ba\n0.666667 0.333333 0.906456 Ba\n0.666667 0.333333 0.593544 Ba\n0.333334 0.666666 0.406456 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333334 0.666666 0.839280 Ir\n0.666667 0.333333 0.160720 Ir\n0.666667 0.333333 0.339280 Ir\n0.333334 0.666666 0.660720 Ir\n0.017058 0.508528 0.750000 O\n0.982943 0.491471 0.250000 O\n0.491472 0.982941 0.750000 O\n0.508529 0.017058 0.250000 O\n0.169135 0.830864 0.918165 O\n0.830865 0.169135 0.081834 O\n0.661731 0.830864 0.918165 O\n0.830865 0.169135 0.418166 O\n0.661731 0.830864 0.581834 O\n0.169135 0.830864 0.581834 O\n0.169135 0.338270 0.918165 O\n0.338270 0.169135 0.418166 O\n0.830866 0.661729 0.081834 O\n0.508529 0.491471 0.250000 O\n0.830866 0.661729 0.418166 O\n0.169135 0.338270 0.581834 O\n0.338270 0.169135 0.081834 O\n0.491472 0.508528 0.750000 O\n",
"nsites": 30,
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"volume": 431.106821516611,
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"formula_full": "Ba6 Zr2 Ir4 O18",
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},
{
"id": "jvasp-46710",
"created_at": "2022-09-04T14:38:34.549546Z",
"updated_at": "2022-09-04T14:38:34.549574Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n0.000000 4.748515 0.049240\n8.412595 0.000000 0.000000\n0.000000 -4.397196 -6.321840\nLi Mn P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.770141 0.172117 0.750518 P\n0.229857 0.672117 0.749482 P\n0.770141 0.327882 0.250518 P\n0.229857 0.827882 0.249482 P\n0.506567 0.626830 0.711011 O\n0.871916 0.878911 0.051297 O\n0.493431 0.126830 0.788989 O\n0.128082 0.378912 0.448703 O\n0.677322 0.398966 0.039747 O\n0.798607 0.144314 0.228874 O\n0.201391 0.855686 0.771126 O\n0.128082 0.121088 0.948703 O\n0.871916 0.621088 0.551297 O\n0.506568 0.873169 0.211011 O\n0.322676 0.898965 0.460253 O\n0.493431 0.373169 0.288989 O\n0.677322 0.101034 0.539747 O\n0.798607 0.355686 0.728874 O\n0.322676 0.601034 0.960253 O\n0.201391 0.644314 0.271126 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 250.719173443054,
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"formula_full": "Li2 Mn2 P4 O16",
"formula_reduced": "LiMn(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 14
},
{
"id": "jvasp-110968",
"created_at": "2022-09-04T14:38:38.400464Z",
"updated_at": "2022-09-04T14:38:38.400484Z",
"structure_string": "U1 Re1 Si2 Ru1\n1.0\n3.887755 -0.020268 -4.064101\n-0.640507 3.834684 -4.064101\n0.017255 0.020268 5.624167\nU Re Si Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.749999 0.499999 Re\n0.625687 0.625686 -0.000000 Si\n0.374313 0.374312 -0.000000 Si\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
"nelements": 4,
"elements": [
"U",
"Re",
"Si",
"Ru"
],
"chemical_system": "Re-Ru-Si-U",
"density": 11.438020218927868,
"density_atomic": 0.05922966726048809,
"volume": 84.4171549708415,
"volume_molar": 10.167439795862824,
"formula_full": "U1 Re1 Si2 Ru1",
"formula_reduced": "UReSi2Ru",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.95529034,
"spacegroup": 119
}
]
}