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{
"id": "jvasp-58177",
"created_at": "2022-09-04T14:36:44.470748Z",
"updated_at": "2022-09-04T14:36:44.470776Z",
"structure_string": "Mg4 Mn2 Ir2 O12\n1.0\n0.000000 5.044890 0.023466\n5.253766 0.000000 0.000000\n0.000000 -4.977901 -7.442321\nMg Mn Ir O\n4 2 2 12\ndirect\n0.239986 0.939254 0.251053 Mg\n0.760014 0.439254 0.248947 Mg\n0.239986 0.560747 0.751053 Mg\n0.760014 0.060747 0.748947 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.101087 0.806488 0.927706 O\n0.248431 0.322174 0.933863 O\n0.898913 0.306488 0.572293 O\n0.623028 0.069505 0.256256 O\n0.376972 0.930495 0.743744 O\n0.898913 0.193513 0.072293 O\n0.751568 0.677827 0.066136 O\n0.248431 0.177826 0.433863 O\n0.751568 0.822174 0.566136 O\n0.623028 0.430495 0.756256 O\n0.101087 0.693513 0.427706 O\n0.376972 0.569506 0.243744 O\n",
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{
"id": "jvasp-55312",
"created_at": "2022-09-04T14:36:43.741763Z",
"updated_at": "2022-09-04T14:36:43.741778Z",
"structure_string": "Tl2 V4 Ag2 O12\n1.0\n5.827117 0.045508 0.958436\n1.174022 7.298772 0.399636\n0.078908 0.028966 7.402908\nTl V Ag O\n2 4 2 12\ndirect\n0.250000 0.287894 0.712107 Tl\n0.750000 0.712106 0.287895 Tl\n0.717143 0.630134 0.795639 V\n0.782858 0.204362 0.369867 V\n0.282858 0.369867 0.204362 V\n0.217142 0.795639 0.630134 V\n0.250000 0.894408 0.105593 Ag\n0.750001 0.105593 0.894409 Ag\n0.351774 0.201420 0.050428 O\n0.148226 0.949572 0.798581 O\n0.480178 0.640776 0.666773 O\n0.727555 0.098996 0.575211 O\n0.772446 0.424790 0.901005 O\n0.272446 0.901005 0.424790 O\n0.227554 0.575211 0.098996 O\n0.980179 0.666773 0.640777 O\n0.519822 0.359225 0.333228 O\n0.019822 0.333228 0.359225 O\n0.851774 0.050428 0.201421 O\n0.648226 0.798580 0.949573 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.06372051658791357,
"volume": 313.8706506311278,
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"formula_full": "Tl2 V4 Ag2 O12",
"formula_reduced": "TlV2AgO6",
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"spacegroup": 15
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{
"id": "jvasp-27505",
"created_at": "2022-09-04T14:36:50.876077Z",
"updated_at": "2022-09-04T14:36:50.876111Z",
"structure_string": "Nd4 B4 O12\n1.0\n5.077419 0.000000 0.000000\n0.000000 5.743499 0.000000\n0.000000 0.000000 8.126031\nNd B O\n4 4 12\ndirect\n0.250000 0.758413 0.084901 Nd\n0.750000 0.241588 0.915099 Nd\n0.250000 0.258412 0.415099 Nd\n0.750000 0.741588 0.584901 Nd\n0.250000 0.916522 0.737043 B\n0.750000 0.083478 0.262957 B\n0.250000 0.416522 0.762957 B\n0.750000 0.583478 0.237043 B\n0.484151 0.412287 0.676815 O\n0.984151 0.587713 0.323185 O\n0.250000 0.900200 0.568548 O\n0.750000 0.099800 0.431452 O\n0.250000 0.400200 0.931452 O\n0.515849 0.587713 0.323185 O\n0.984151 0.087713 0.176815 O\n0.484151 0.912287 0.823185 O\n0.515849 0.087713 0.176815 O\n0.015849 0.412287 0.676815 O\n0.750000 0.599800 0.068548 O\n0.015849 0.912287 0.823185 O\n",
"nsites": 20,
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"elements": [
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"B",
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],
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"density": 5.6913673856938205,
"density_atomic": 0.08439796348252518,
"volume": 236.9725426389116,
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"formula_full": "Nd4 B4 O12",
"formula_reduced": "NdBO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-58910",
"created_at": "2022-09-04T14:37:04.033854Z",
"updated_at": "2022-09-04T14:37:04.033879Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.593065 0.000000 0.000000\n0.000000 7.683293 0.000000\n0.000000 0.000000 14.526057\nCu Se Br\n4 12 4\ndirect\n0.802361 0.750015 0.757524 Cu\n0.197638 0.249985 0.757524 Cu\n0.197638 0.250015 0.257524 Cu\n0.802361 0.749984 0.257524 Cu\n0.900854 0.350675 0.132849 Se\n0.099109 0.649333 0.882252 Se\n0.099109 0.850666 0.382252 Se\n0.900890 0.350666 0.882252 Se\n0.168168 0.273415 0.507555 Se\n0.900890 0.149334 0.382252 Se\n0.831831 0.773414 0.007555 Se\n0.168168 0.226585 0.007555 Se\n0.831831 0.726585 0.507555 Se\n0.099145 0.850675 0.632849 Se\n0.900854 0.149324 0.632849 Se\n0.099145 0.649324 0.132849 Se\n0.499999 0.000000 0.192925 Br\n0.499999 0.500000 0.322215 Br\n0.499999 0.000000 0.822215 Br\n0.499999 0.500000 0.692925 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Cu-Se",
"density": 4.928014097444214,
"density_atomic": 0.03901505872837959,
"volume": 512.622578354649,
"volume_molar": 15.435426618029128,
"formula_full": "Cu4 Se12 Br4",
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"formula_anonymous": "ABC3",
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"spacegroup": 53
},
{
"id": "jvasp-55606",
"created_at": "2022-09-04T14:36:43.202838Z",
"updated_at": "2022-09-04T14:36:43.202864Z",
"structure_string": "Li4 I4 O12\n1.0\n5.206316 0.000000 0.000000\n0.000000 5.836815 0.000000\n0.000000 0.000000 9.341019\nLi I O\n4 4 12\ndirect\n0.977082 0.413927 0.481274 Li\n0.977082 0.086073 0.981274 Li\n0.477081 0.586073 0.518726 Li\n0.477081 0.913928 0.018726 Li\n0.511883 0.422273 0.181478 I\n0.011883 0.577728 0.818522 I\n0.511883 0.077727 0.681478 I\n0.011883 0.922274 0.318522 I\n0.190973 0.832450 0.873464 O\n0.690973 0.332449 0.626536 O\n0.690973 0.167551 0.126536 O\n0.190973 0.667552 0.373464 O\n0.180012 0.527756 0.650263 O\n0.173252 0.142520 0.426214 O\n0.673252 0.857481 0.573787 O\n0.180012 0.972246 0.150263 O\n0.680012 0.027755 0.849738 O\n0.680012 0.472245 0.349737 O\n0.673252 0.642521 0.073786 O\n0.173252 0.357480 0.926214 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "I-Li-O",
"density": 4.255068622511334,
"density_atomic": 0.07045783391051742,
"volume": 283.85771872295027,
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"formula_full": "Li4 I4 O12",
"formula_reduced": "LiIO3",
"formula_anonymous": "ABC3",
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"spacegroup": 33
},
{
"id": "jvasp-55509",
"created_at": "2022-09-04T14:36:56.815123Z",
"updated_at": "2022-09-04T14:36:56.815145Z",
"structure_string": "Pb4 C4 O12\n1.0\n5.229113 -0.000000 0.000000\n0.000000 6.079996 0.000000\n0.000000 0.000000 8.558502\nPb C O\n4 4 12\ndirect\n0.250000 0.755420 0.083281 Pb\n0.750000 0.244580 0.916719 Pb\n0.250000 0.255420 0.416719 Pb\n0.750000 0.744581 0.583281 Pb\n0.250000 0.910604 0.738614 C\n0.750000 0.089397 0.261386 C\n0.250000 0.410604 0.761386 C\n0.750000 0.589397 0.238614 C\n0.035046 0.408812 0.685083 O\n0.535046 0.591188 0.314917 O\n0.250000 0.900652 0.587106 O\n0.750000 0.099348 0.412894 O\n0.250000 0.400652 0.912894 O\n0.964953 0.591188 0.314917 O\n0.535046 0.091188 0.185083 O\n0.035046 0.908813 0.814917 O\n0.964953 0.091188 0.185083 O\n0.464953 0.408812 0.685083 O\n0.750000 0.599349 0.087106 O\n0.464953 0.908813 0.814917 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-O-Pb",
"density": 6.522752967052188,
"density_atomic": 0.07350229824656024,
"volume": 272.10033532435784,
"volume_molar": 8.193132600832415,
"formula_full": "Pb4 C4 O12",
"formula_reduced": "PbCO3",
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"spacegroup": 62
},
{
"id": "jvasp-50497",
"created_at": "2022-09-04T14:37:03.944899Z",
"updated_at": "2022-09-04T14:37:03.944917Z",
"structure_string": "Li4 Nb1 Te3 O12\n1.0\n0.000000 4.965077 0.054115\n9.004508 0.000000 0.000000\n0.000000 -0.098407 -5.310337\nLi Nb Te O\n4 1 3 12\ndirect\n0.000000 0.316850 0.000000 Li\n0.500000 0.156655 -0.000000 Li\n-0.000000 0.692263 0.500000 Li\n0.500000 0.813720 0.500000 Li\n0.000000 0.897778 0.000000 Nb\n0.500000 0.594157 -0.000000 Te\n-0.000000 0.086107 0.500000 Te\n0.500000 0.399686 0.500000 Te\n0.781492 0.058177 0.821504 O\n0.293443 0.579764 0.678472 O\n0.201479 0.900934 0.678925 O\n0.224434 0.234406 0.689470 O\n0.775566 0.234406 0.310530 O\n0.281562 0.436753 0.151825 O\n0.706557 0.579764 0.321527 O\n0.218508 0.058177 0.178496 O\n0.718438 0.436753 0.848175 O\n0.265390 0.740818 0.150253 O\n0.798521 0.900934 0.321074 O\n0.734610 0.740818 0.849747 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Nb-O-Te",
"density": 4.865224728572021,
"density_atomic": 0.08425771197439565,
"volume": 237.3669962231781,
"volume_molar": 7.147287315171834,
"formula_full": "Li4 Nb1 Te3 O12",
"formula_reduced": "Li4Nb(TeO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 3
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{
"id": "jvasp-21243",
"created_at": "2022-09-04T14:36:52.252981Z",
"updated_at": "2022-09-04T14:36:52.253009Z",
"structure_string": "Na4 Ta4 O12\n1.0\n5.526206 -0.025920 -0.000000\n-0.036351 5.526148 0.000000\n-0.000000 0.000000 7.869904\nNa Ta O\n4 4 12\ndirect\n0.503309 0.496692 0.250000 Na\n0.496692 0.503309 0.750000 Na\n0.011631 0.988370 0.250000 Na\n0.988370 0.011631 0.750000 Na\n0.000000 0.500000 0.500000 Ta\n0.500000 -0.000000 0.500000 Ta\n0.500000 -0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.294895 0.294895 0.500000 O\n0.705106 0.705106 0.000000 O\n0.964921 0.451136 0.750000 O\n0.207186 0.792814 0.959119 O\n0.792815 0.207186 0.459120 O\n0.792815 0.207186 0.040880 O\n0.207186 0.792814 0.540880 O\n0.548865 0.035080 0.750000 O\n0.451136 0.964920 0.250000 O\n0.035080 0.548865 0.250000 O\n0.294895 0.294895 0.000000 O\n0.705106 0.705106 0.500000 O\n",
"nsites": 20,
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"density": 6.9629526474634,
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"volume": 240.32868881214858,
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"formula_full": "Na4 Ta4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-101928",
"created_at": "2022-09-04T14:36:58.846737Z",
"updated_at": "2022-09-04T14:36:58.846766Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.349340 -0.122238 -1.311284\n-0.408976 5.762268 0.142442\n-0.216346 0.294734 7.655934\nMg H C O\n2 4 6 8\ndirect\n0.932487 0.160898 0.566865 Mg\n0.030616 0.229395 0.008079 Mg\n0.345899 0.603342 0.544064 H\n0.361719 0.786564 0.294557 H\n0.747528 0.663731 0.681504 H\n0.313726 0.704231 0.068283 H\n0.480459 0.716746 0.206957 C\n0.505451 0.653561 0.679880 C\n0.757864 0.886046 0.208413 C\n0.567209 0.475120 0.287254 C\n0.451976 0.473118 0.820152 C\n0.413827 0.894017 0.701004 C\n0.171655 0.377882 0.797249 O\n0.677564 0.420564 0.956699 O\n0.826231 0.454430 0.411029 O\n0.173559 0.909804 0.748026 O\n0.815769 0.931186 0.056310 O\n0.561182 0.074211 0.650885 O\n0.921388 0.974074 0.358643 O\n0.365022 0.303934 0.233101 O\n",
"nsites": 20,
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"volume_molar": 5.716074109005386,
"formula_full": "Mg2 H4 C6 O8",
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"spacegroup": 1
},
{
"id": "jvasp-19104",
"created_at": "2022-09-04T14:36:40.120144Z",
"updated_at": "2022-09-04T14:36:40.120172Z",
"structure_string": "Ca12 As4 N4\n1.0\n6.699943 -0.000000 0.000000\n0.000000 6.698078 0.000000\n0.000000 0.000000 9.508850\nCa As N\n12 4 4\ndirect\n0.039923 0.493953 0.250000 Ca\n0.717195 0.282816 0.479414 Ca\n0.782805 0.782816 0.020586 Ca\n0.282805 0.717184 0.979414 Ca\n0.282805 0.717184 0.520586 Ca\n0.217195 0.217184 0.979414 Ca\n0.217195 0.217184 0.520586 Ca\n0.717195 0.282816 0.020586 Ca\n0.960077 0.506047 0.750000 Ca\n0.539922 0.006047 0.750000 Ca\n0.460077 0.993953 0.250000 Ca\n0.782805 0.782816 0.479414 Ca\n0.001940 0.982960 0.750000 As\n0.498060 0.482960 0.750000 As\n0.501940 0.517040 0.250000 As\n0.998060 0.017040 0.250000 As\n-0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n-0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.255691101003562,
"density_atomic": 0.046868460731447126,
"volume": 426.72619684692756,
"volume_molar": 12.84902611695833,
"formula_full": "Ca12 As4 N4",
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{
"id": "jvasp-104012",
"created_at": "2022-09-04T14:36:52.195431Z",
"updated_at": "2022-09-04T14:36:52.195451Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.289546 0.014421 0.315049\n2.121241 4.621675 0.170634\n-0.080894 -0.018050 10.160896\nH Pb C S O\n8 1 6 1 4\ndirect\n0.055210 0.694850 0.318612 H\n0.703966 0.678411 0.412849 H\n0.475216 0.274781 0.436342 H\n0.227514 0.575186 0.539257 H\n0.652090 0.276799 0.744027 H\n0.602532 0.576403 0.640542 H\n0.022312 0.679453 0.767225 H\n0.654391 0.696163 0.861301 H\n0.695248 0.011380 0.090180 Pb\n0.114229 0.339530 0.909318 C\n0.893349 0.546079 0.807676 C\n0.783618 0.404773 0.700585 C\n0.950414 0.338439 0.271127 C\n0.965764 0.544908 0.372496 C\n0.216451 0.403587 0.479693 C\n0.124845 0.153341 0.590513 S\n0.116604 0.089402 0.926203 O\n0.197388 0.088403 0.254357 O\n0.292211 0.428336 0.977648 O\n0.683688 0.427356 0.202836 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "H8 Pb1 C6 S1 O4",
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{
"id": "jvasp-12089",
"created_at": "2022-09-04T14:36:58.885069Z",
"updated_at": "2022-09-04T14:36:58.885092Z",
"structure_string": "Hg4 Br4 O12\n1.0\n4.429891 -0.000000 -1.052941\n-0.605617 8.149164 -2.547927\n-0.035961 -0.081776 9.693804\nHg Br O\n4 4 12\ndirect\n0.900604 0.017889 0.870799 Hg\n0.099395 0.982109 0.129200 Hg\n0.970194 0.517889 0.870799 Hg\n0.029806 0.482110 0.129201 Hg\n0.278326 0.662837 0.647113 Br\n0.631212 0.837161 0.352886 Br\n0.721673 0.337161 0.352886 Br\n0.368787 0.162838 0.647113 Br\n0.686936 0.047371 0.653135 O\n0.033800 0.452628 0.346864 O\n0.340309 0.215609 0.824883 O\n0.122695 0.834186 0.628822 O\n0.493873 0.665813 0.371177 O\n0.877304 0.165813 0.371177 O\n0.506126 0.334186 0.628822 O\n0.484574 0.715609 0.824883 O\n0.659691 0.784390 0.175116 O\n0.515425 0.284390 0.175116 O\n0.966199 0.547371 0.653135 O\n0.313063 0.952628 0.346864 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.257918333119993,
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"volume": 348.6617128168402,
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"formula_full": "Hg4 Br4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 15
}
]
}