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{
"id": "jvasp-59202",
"created_at": "2022-09-04T14:38:11.414907Z",
"updated_at": "2022-09-04T14:38:11.414927Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n-5.170976 0.025757 -0.020399\n0.640064 6.900309 0.053779\n-0.184159 -3.090800 -7.384037\nLi Mn P O\n2 2 4 14\ndirect\n0.704607 0.147504 0.988784 Li\n0.265439 0.931254 0.441082 Li\n0.790165 0.756500 0.728339 Mn\n0.225366 0.220800 0.270377 Mn\n0.236884 0.120684 0.830404 P\n0.284915 0.458976 0.696404 P\n0.745789 0.872514 0.171374 P\n0.721117 0.530703 0.302659 P\n0.328883 0.145744 0.020438 O\n0.411631 0.994174 0.682918 O\n0.176916 0.275015 0.521347 O\n0.579266 0.504191 0.677504 O\n0.544860 0.990153 0.301823 O\n0.692226 0.858577 0.978799 O\n0.945791 0.045992 0.795739 O\n0.853147 0.699853 0.473908 O\n0.863721 0.332679 0.214695 O\n0.253003 0.362661 0.850015 O\n0.134795 0.650502 0.762415 O\n0.730766 0.630759 0.151260 O\n0.031167 0.953539 0.229262 O\n0.430013 0.484728 0.332117 O\n",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-68292",
"created_at": "2022-09-04T14:35:57.147793Z",
"updated_at": "2022-09-04T14:35:57.147819Z",
"structure_string": "Be1 Ru2 Pb1\n1.0\n2.923183 0.000000 -0.000000\n-0.000000 2.923183 -0.000000\n0.000000 -0.000000 8.333116\nBe Ru Pb\n1 2 1\ndirect\n0.000000 0.000000 0.393483 Be\n0.000000 0.000000 0.059288 Ru\n0.500000 0.500000 0.254430 Ru\n0.500000 0.500000 0.792800 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.05617467328773769,
"volume": 71.20646664932461,
"volume_molar": 10.72038412961196,
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"formula_reduced": "BeRu2Pb",
"formula_anonymous": "ABC2",
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{
"id": "jvasp-45795",
"created_at": "2022-09-04T14:38:07.692112Z",
"updated_at": "2022-09-04T14:38:07.692132Z",
"structure_string": "Li3 Mn1 Fe3 O8\n1.0\n5.629781 -0.001021 -0.009302\n-2.813734 4.859440 -0.012111\n-2.806476 -1.628647 4.793410\nLi Mn Fe O\n3 1 3 8\ndirect\n0.999999 0.500000 0.500000 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 -0.000000 0.500000 Li\n-0.000000 -0.000000 0.000000 Mn\n0.000001 0.500000 0.000000 Fe\n0.500001 0.500000 0.000001 Fe\n0.500000 -0.000001 0.000000 Fe\n0.015327 0.256025 0.774574 O\n0.520833 0.257099 0.784529 O\n0.519912 0.762670 0.781652 O\n0.024465 0.762672 0.781642 O\n0.975534 0.237327 0.218358 O\n0.480087 0.237329 0.218348 O\n0.479167 0.742900 0.215472 O\n0.984673 0.743975 0.225426 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.7121312638514175,
"density_atomic": 0.11464228476616703,
"volume": 130.84177474825384,
"volume_molar": 5.252983898814655,
"formula_full": "Li3 Mn1 Fe3 O8",
"formula_reduced": "Li3MnFe3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.853972116091954,
"spacegroup": 12
},
{
"id": "jvasp-57122",
"created_at": "2022-09-04T14:37:54.140154Z",
"updated_at": "2022-09-04T14:37:54.140178Z",
"structure_string": "Nd1 Ga3 B4 O12\n1.0\n5.901085 -0.004668 -1.474353\n-1.886959 5.591262 -1.474353\n-0.003354 -0.004668 6.082476\nNd Ga B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.448497 -0.000000 0.551504 Ga\n0.000000 0.551503 0.448497 Ga\n0.551503 0.448496 0.000000 Ga\n0.054873 0.499999 0.945128 B\n0.500000 0.499999 0.500001 B\n0.499999 0.945127 0.054873 B\n0.945127 0.054872 0.500001 B\n0.355007 0.644992 0.500001 O\n0.500000 0.355007 0.644993 O\n0.644992 0.499999 0.355008 O\n0.027803 0.625063 0.785848 O\n0.374936 0.972197 0.214153 O\n0.500000 0.090245 0.909755 O\n0.909753 0.499999 0.090246 O\n0.090246 0.909754 0.500001 O\n0.972196 0.214152 0.374937 O\n0.625063 0.785847 0.027803 O\n0.214153 0.374936 0.972198 O\n0.785847 0.027802 0.625064 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.09972402292572648,
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"formula_full": "Nd1 Ga3 B4 O12",
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"spacegroup": 155
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{
"id": "jvasp-21547",
"created_at": "2022-09-04T14:38:29.136220Z",
"updated_at": "2022-09-04T14:38:29.136246Z",
"structure_string": "Th4 P8 O28\n1.0\n9.019839 0.000000 -0.000000\n0.000000 9.019839 0.000000\n-0.000000 -0.000000 9.019839\nTh P O\n4 8 28\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.500000 0.000000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.398602 0.398602 0.398602 P\n0.101398 0.601398 0.898602 P\n0.898602 0.101398 0.601398 P\n0.601398 0.898602 0.101398 P\n0.898602 0.398602 0.101398 P\n0.101398 0.898602 0.398602 P\n0.398602 0.101398 0.898602 P\n0.601398 0.601398 0.601398 P\n0.571384 0.944631 0.261203 O\n0.500000 0.000000 0.000000 O\n0.261203 0.571384 0.944631 O\n0.944631 0.261203 0.571384 O\n0.928616 0.055369 0.761203 O\n0.761203 0.928616 0.055369 O\n0.428616 0.444631 0.238797 O\n0.555369 0.738797 0.071384 O\n0.055369 0.761203 0.928616 O\n0.071384 0.555369 0.738797 O\n0.000000 0.000000 0.500000 O\n0.444631 0.238797 0.428616 O\n0.000000 0.500000 0.000000 O\n0.555369 0.761203 0.571384 O\n0.738797 0.428616 0.055369 O\n0.055369 0.738797 0.428616 O\n0.428616 0.055369 0.738797 O\n0.071384 0.944631 0.238797 O\n0.738797 0.071384 0.555369 O\n0.571384 0.555369 0.761203 O\n0.444631 0.261203 0.928616 O\n0.944631 0.238797 0.071384 O\n0.928616 0.444631 0.261203 O\n0.238797 0.071384 0.944631 O\n0.261203 0.928616 0.444631 O\n0.761203 0.571384 0.555369 O\n0.500000 0.500000 0.500000 O\n0.238797 0.428616 0.444631 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "O-P-Th",
"density": 3.6746742965482286,
"density_atomic": 0.05450842511688876,
"volume": 733.8315116282179,
"volume_molar": 11.048091642871764,
"formula_full": "Th4 P8 O28",
"formula_reduced": "ThP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 205
},
{
"id": "jvasp-44368",
"created_at": "2022-09-04T14:38:08.520621Z",
"updated_at": "2022-09-04T14:38:08.520650Z",
"structure_string": "Co2 P2 H2 O10\n1.0\n5.052927 -0.133840 0.068985\n-0.942746 4.984495 -0.001138\n-2.097516 -2.269238 6.118744\nCo P H O\n2 2 2 10\ndirect\n-0.000001 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.681621 0.324268 0.245136 P\n0.318378 0.675731 0.754864 P\n0.313344 -0.074985 0.302638 H\n0.686656 0.074985 0.697362 H\n0.898235 0.088375 0.745851 O\n0.672293 0.098706 0.362110 O\n0.249316 0.374338 0.587334 O\n0.375304 0.242837 0.072524 O\n0.909688 0.325045 0.136424 O\n0.090310 0.674954 0.863576 O\n0.624694 0.757162 0.927475 O\n0.750683 0.625661 0.412666 O\n0.327706 0.901293 0.637890 O\n0.101763 0.911624 0.254149 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-H-O-P",
"density": 3.6812043207528338,
"density_atomic": 0.10376682247487919,
"volume": 154.19186613210042,
"volume_molar": 5.803532011841159,
"formula_full": "Co2 P2 H2 O10",
"formula_reduced": "CoPHO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08966384016557795,
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"formula_full": "Na1 Ca1 Fe2 Si4 O12",
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},
{
"id": "jvasp-119680",
"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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"elements": [
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],
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"formula_full": "Sr8 Sb4 N12",
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{
"id": "jvasp-112848",
"created_at": "2022-09-04T14:38:44.873635Z",
"updated_at": "2022-09-04T14:38:44.873661Z",
"structure_string": "Li4 Mn3 Nb2 Cu3 O16\n1.0\n5.812650 0.045363 0.216469\n-2.747493 5.132120 -0.014689\n-0.050221 -0.001415 9.688529\nLi Mn Nb Cu O\n4 3 2 3 16\ndirect\n0.341239 0.681674 0.904635 Li\n0.980218 0.992914 0.993731 Li\n0.995097 0.991059 0.485354 Li\n0.680833 0.327257 0.404117 Li\n0.655408 0.832701 0.221632 Mn\n0.830899 0.661910 0.714369 Mn\n0.826368 0.161778 0.716864 Mn\n0.317658 0.637705 0.488142 Nb\n0.657101 0.343862 0.994873 Nb\n0.337928 0.166155 0.714349 Cu\n0.164424 0.831074 0.212582 Cu\n0.162138 0.336931 0.207674 Cu\n0.315226 0.193395 0.066749 O\n0.823717 0.667576 0.098734 O\n0.685800 0.346337 0.615174 O\n0.532549 0.046306 0.834620 O\n0.557206 0.532198 0.841271 O\n0.680984 0.845821 0.608335 O\n0.551864 0.566469 0.355807 O\n0.044174 0.483939 0.359405 O\n0.159146 0.313143 0.599569 O\n0.987821 0.986696 0.805527 O\n0.988361 0.003373 0.296591 O\n0.348139 0.672361 0.120024 O\n0.967059 0.476286 0.828853 O\n0.140548 0.804983 0.587553 O\n0.489614 0.966093 0.342616 O\n0.778493 0.130307 0.088690 O\n",
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],
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"density": 4.71942487772171,
"density_atomic": 0.09645703450266743,
"volume": 290.2846862789016,
"volume_molar": 6.24334014729995,
"formula_full": "Li4 Mn3 Nb2 Cu3 O16",
"formula_reduced": "Li4Mn3Nb2Cu3O16",
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},
{
"id": "jvasp-25793",
"created_at": "2022-09-04T14:37:39.053724Z",
"updated_at": "2022-09-04T14:37:39.053747Z",
"structure_string": "Ba10 Re6 Br2 O30\n1.0\n5.544625 -9.603572 -0.000000\n5.544625 9.603572 0.000000\n0.000000 -0.000000 7.854861\nBa Re Br O\n10 6 2 30\ndirect\n-0.000000 0.265239 0.745852 Ba\n0.333333 0.666667 0.004704 Ba\n0.265239 0.265239 0.245853 Ba\n0.734760 0.734760 0.745852 Ba\n0.666667 0.333333 0.004704 Ba\n0.734760 -0.000000 0.245853 Ba\n0.666667 0.333333 0.504704 Ba\n0.333333 0.666667 0.504704 Ba\n0.265239 -0.000000 0.745852 Ba\n-0.000000 0.734760 0.245853 Ba\n-0.000000 0.608272 0.797658 Re\n-0.000000 0.391728 0.297658 Re\n0.391728 0.391728 0.797658 Re\n0.608272 -0.000000 0.797658 Re\n0.608271 0.608271 0.297658 Re\n0.391728 -0.000000 0.297658 Re\n0.000000 0.000000 0.978608 Br\n0.000000 0.000000 0.478608 Br\n0.297291 -0.000000 0.116653 O\n0.578661 0.131029 0.258348 O\n-0.000000 0.702708 0.616653 O\n0.389427 0.132292 0.439118 O\n0.421338 0.552366 0.258348 O\n0.552366 0.421338 0.258348 O\n0.868970 0.447633 0.258348 O\n0.610572 0.742864 0.439118 O\n0.702708 0.702708 0.116653 O\n0.742864 0.132292 0.939118 O\n0.552366 0.131029 0.758347 O\n0.257135 0.867707 0.439118 O\n0.131029 0.578661 0.258348 O\n0.868970 0.421338 0.758347 O\n-0.000000 0.297291 0.116653 O\n0.447633 0.578661 0.758347 O\n0.702708 -0.000000 0.616653 O\n0.867707 0.610572 0.939118 O\n0.447633 0.868970 0.258348 O\n0.132292 0.742864 0.939118 O\n0.421338 0.868970 0.758347 O\n0.578661 0.447633 0.758347 O\n0.297291 0.297291 0.616653 O\n0.389427 0.257135 0.939118 O\n0.742864 0.610572 0.439118 O\n0.867707 0.257135 0.439118 O\n0.610572 0.867707 0.939118 O\n0.131029 0.552366 0.758347 O\n0.132292 0.389427 0.439118 O\n0.257135 0.389427 0.939118 O\n",
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"volume": 836.5145038407536,
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"formula_full": "Ba10 Re6 Br2 O30",
"formula_reduced": "Ba5Re3BrO15",
"formula_anonymous": "AB3C5D15",
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"spacegroup": 185
},
{
"id": "jvasp-76247",
"created_at": "2022-09-04T14:36:40.097799Z",
"updated_at": "2022-09-04T14:36:40.097823Z",
"structure_string": "Ba6 Fe2 N6\n1.0\n8.055437 -0.000000 0.000000\n-4.027718 6.976213 -0.000000\n-0.000000 -0.000000 5.621925\nBa Fe N\n6 2 6\ndirect\n0.726070 0.637207 0.749999 Ba\n0.088862 0.726069 0.250000 Ba\n0.637207 0.911137 0.250000 Ba\n0.362793 0.088863 0.749999 Ba\n0.911138 0.273930 0.749999 Ba\n0.273930 0.362793 0.250000 Ba\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.749999 Fe\n0.556260 0.873162 0.749999 N\n0.683099 0.556260 0.250000 N\n0.873163 0.316901 0.250000 N\n0.126837 0.683098 0.749999 N\n0.316901 0.443740 0.749999 N\n0.443740 0.126838 0.250000 N\n",
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"volume": 315.9321952341714,
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{
"id": "jvasp-16909",
"created_at": "2022-09-04T14:36:49.430957Z",
"updated_at": "2022-09-04T14:36:49.430986Z",
"structure_string": "Al1 Mo1 O3\n1.0\n3.947839 0.000000 -0.000000\n0.000000 3.947839 -0.000000\n-0.000000 -0.000000 3.947851\nAl Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 4.612768912800826,
"density_atomic": 0.08126253855573848,
"volume": 61.52896634616539,
"volume_molar": 7.410721923078217,
"formula_full": "Al1 Mo1 O3",
"formula_reduced": "AlMoO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.85445584,
"spacegroup": 221
}
]
}