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{
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{
"id": "jvasp-39158",
"created_at": "2022-09-04T14:37:45.275857Z",
"updated_at": "2022-09-04T14:37:45.275875Z",
"structure_string": "Hg3 As1\n1.0\n-2.078608 2.078608 5.668814\n2.078608 -2.078608 5.668814\n2.078608 2.078608 -5.668814\nHg As\n3 1\ndirect\n0.749998 0.250000 0.499998 Hg\n0.250000 0.749998 0.499998 Hg\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 As\n",
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"elements": [
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{
"id": "jvasp-39282",
"created_at": "2022-09-04T14:37:54.606303Z",
"updated_at": "2022-09-04T14:37:54.606325Z",
"structure_string": "Hg6 As2\n1.0\n3.071678 -5.320301 0.000000\n3.071678 5.320301 -0.000000\n-0.000000 0.000000 5.913768\nHg As\n6 2\ndirect\n0.168015 0.336028 0.250000 Hg\n0.663973 0.831986 0.250000 Hg\n0.168015 0.831986 0.250000 Hg\n0.831986 0.663973 0.750000 Hg\n0.336028 0.168015 0.750000 Hg\n0.831986 0.168015 0.750000 Hg\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
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"spacegroup": 194
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{
"id": "jvasp-26739",
"created_at": "2022-09-04T14:38:29.199095Z",
"updated_at": "2022-09-04T14:38:29.199111Z",
"structure_string": "Hg6 As16 S16 Br12\n1.0\n0.000000 9.272473 -0.245736\n11.687104 0.000000 0.000000\n0.000000 -3.786271 -12.821129\nHg As S Br\n6 16 16 12\ndirect\n0.249441 0.792011 0.310329 Hg\n0.750559 0.292011 0.189671 Hg\n0.249441 0.707989 0.810329 Hg\n0.750559 0.207989 0.689671 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.639218 0.645069 0.310024 As\n0.647020 0.576534 0.926362 As\n0.352980 0.423466 0.073638 As\n0.602947 0.866384 -0.000802 As\n0.397053 0.133615 0.000802 As\n0.602947 0.633615 0.499198 As\n0.352980 0.076534 0.573638 As\n0.904779 0.819576 0.488086 As\n0.360782 0.145069 0.189976 As\n0.904779 0.680423 0.988086 As\n0.639218 0.854931 0.810024 As\n0.095221 0.319577 0.011914 As\n0.397053 0.366385 0.500802 As\n0.095221 0.180423 0.511914 As\n0.647020 0.923465 0.426362 As\n0.360782 0.354931 0.689976 As\n0.884763 0.800944 0.850928 S\n0.884763 0.699055 0.350928 S\n0.510239 0.813357 0.510597 S\n0.163616 0.184314 0.908760 S\n0.510239 0.686643 0.010597 S\n0.489761 0.186643 0.489403 S\n0.115236 0.199056 0.149072 S\n0.836384 0.815686 0.091240 S\n0.441620 0.329311 0.227643 S\n0.115237 0.300944 0.649072 S\n0.163616 0.315686 0.408760 S\n0.558380 0.829310 0.272357 S\n0.489761 0.313357 -0.010597 S\n0.558380 0.670689 0.772357 S\n0.441620 0.170689 0.727644 S\n0.836384 0.684314 0.591240 S\n0.267092 0.917612 0.775746 Br\n0.732908 0.082388 0.224255 Br\n0.237082 0.619243 0.568399 Br\n0.237082 0.880756 0.068399 Br\n0.131610 0.978579 0.335425 Br\n0.868390 0.021421 0.664575 Br\n0.762918 0.119244 0.931601 Br\n0.762918 0.380756 0.431601 Br\n0.131610 0.521421 0.835425 Br\n0.868390 0.478579 0.164575 Br\n0.732908 0.417612 0.724255 Br\n0.267092 0.582388 0.275746 Br\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"As",
"S",
"Br"
],
"chemical_system": "As-Br-Hg-S",
"density": 4.59424038184588,
"density_atomic": 0.035707179299235864,
"volume": 1400.2786269110313,
"volume_molar": 16.865349988955508,
"formula_full": "Hg6 As16 S16 Br12",
"formula_reduced": "Hg3As8(S4Br3)2",
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"spacegroup": 14
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{
"id": "jvasp-97579",
"created_at": "2022-09-04T14:38:14.944019Z",
"updated_at": "2022-09-04T14:38:14.944045Z",
"structure_string": "Hg12 As4 O16\n1.0\n5.244723 0.000000 0.000000\n0.000000 8.928682 -0.795006\n0.000000 -0.088207 12.148859\nHg As O\n12 4 16\ndirect\n0.846867 0.959601 0.918058 Hg\n0.153133 0.040399 0.081942 Hg\n0.653132 0.459601 0.418058 Hg\n0.669817 0.678939 0.122616 Hg\n0.169817 0.821060 0.377384 Hg\n0.330182 0.321060 0.877384 Hg\n0.162149 0.187840 0.464054 Hg\n0.337851 0.687840 0.964054 Hg\n0.837850 0.812160 0.535945 Hg\n0.662149 0.312160 0.035945 Hg\n0.830182 0.178939 0.622616 Hg\n0.346867 0.540398 0.581942 Hg\n0.642632 0.042402 0.276937 As\n0.357367 0.957598 0.723063 As\n0.142632 0.457598 0.223063 As\n0.857367 0.542401 0.776937 As\n0.470936 0.462491 0.226555 O\n0.531501 0.860659 0.288933 O\n0.031501 0.639341 0.211067 O\n0.466190 0.900354 0.846898 O\n0.966190 0.599646 0.653101 O\n0.468499 0.139340 0.711067 O\n0.033809 0.400354 0.346898 O\n0.452093 0.835559 0.611365 O\n0.952093 0.664440 0.888634 O\n0.547906 0.164441 0.388634 O\n0.047907 0.335559 0.111365 O\n0.029064 0.962491 0.726555 O\n0.529063 0.537509 0.773445 O\n0.970936 0.037509 0.273445 O\n-0.031501 0.360659 0.788933 O\n0.533809 0.099646 0.153101 O\n",
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"elements": [
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"density": 8.653275851489292,
"density_atomic": 0.05628406109421971,
"volume": 568.5446177458995,
"volume_molar": 10.699549113769379,
"formula_full": "Hg12 As4 O16",
"formula_reduced": "Hg3AsO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 14
},
{
"id": "jvasp-29407",
"created_at": "2022-09-04T14:36:40.026730Z",
"updated_at": "2022-09-04T14:36:40.026756Z",
"structure_string": "Hg6 As2 S8 Br2\n1.0\n7.572386 -0.000000 -0.000000\n-3.786193 6.557878 0.000000\n-0.000000 -0.000000 9.340316\nHg As S Br\n6 2 8 2\ndirect\n0.495588 0.991175 0.245249 Hg\n0.991175 0.495587 0.745249 Hg\n0.008826 0.504413 0.245249 Hg\n0.504413 0.495587 0.745249 Hg\n0.504413 0.008826 0.745249 Hg\n0.495588 0.504413 0.245249 Hg\n0.000000 0.000000 0.728365 As\n0.000000 0.000000 0.228364 As\n0.333334 0.666667 0.104647 S\n0.148488 0.851513 0.862566 S\n0.851513 0.703026 0.362566 S\n0.296974 0.148488 0.362566 S\n0.703027 0.851513 0.862566 S\n0.851513 0.148488 0.362566 S\n0.666668 0.333333 0.604648 S\n0.148488 0.296974 0.862566 S\n0.666668 0.333333 0.023549 Br\n0.333334 0.666667 0.523549 Br\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"S",
"Br"
],
"chemical_system": "As-Br-Hg-S",
"density": 6.335688995410805,
"density_atomic": 0.03880742785559473,
"volume": 463.82873059712466,
"volume_molar": 15.518010578822242,
"formula_full": "Hg6 As2 S8 Br2",
"formula_reduced": "Hg3AsS4Br",
"formula_anonymous": "ABC3D4",
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"spacegroup": 186
},
{
"id": "jvasp-29468",
"created_at": "2022-09-04T14:38:03.440371Z",
"updated_at": "2022-09-04T14:38:03.440396Z",
"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
"nsites": 18,
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"density_atomic": 0.040144087852470076,
"volume": 448.38482981977774,
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"formula_full": "Hg6 As2 S8 Cl2",
"formula_reduced": "Hg3AsS4Cl",
"formula_anonymous": "ABC3D4",
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"spacegroup": 186
},
{
"id": "jvasp-29551",
"created_at": "2022-09-04T14:36:41.480391Z",
"updated_at": "2022-09-04T14:36:41.480420Z",
"structure_string": "Hg6 As2 Se8 Br2\n1.0\n7.880810 -0.000000 0.000000\n-3.940405 6.824982 -0.000000\n0.000000 -0.000000 9.480667\nHg As Se Br\n6 2 8 2\ndirect\n0.497176 0.502824 0.243849 Hg\n0.502824 0.005648 0.743849 Hg\n0.502825 0.497175 0.743849 Hg\n0.005648 0.502824 0.243849 Hg\n0.497176 0.994352 0.243849 Hg\n0.994352 0.497175 0.743849 Hg\n0.000000 0.000000 0.222949 As\n0.000000 0.000000 0.722950 As\n0.298608 0.149304 0.367885 Se\n0.666667 0.333333 0.600011 Se\n0.850696 0.149304 0.367885 Se\n0.701393 0.850696 0.867886 Se\n0.850696 0.701392 0.367885 Se\n0.149304 0.850696 0.867886 Se\n0.333333 0.666667 0.100011 Se\n0.149304 0.298608 0.867886 Se\n0.333333 0.666667 0.525936 Br\n0.666667 0.333333 0.025936 Br\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.984560043977448,
"density_atomic": 0.0352989059403061,
"volume": 509.9308185483074,
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"formula_full": "Hg6 As2 Se8 Br2",
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{
"id": "jvasp-29609",
"created_at": "2022-09-04T14:38:03.178355Z",
"updated_at": "2022-09-04T14:38:03.178374Z",
"structure_string": "Hg6 As2 Se8 I2\n1.0\n7.865318 -0.000000 0.000000\n-3.932659 6.811565 0.000000\n0.000000 -0.000000 9.991272\nHg As Se I\n6 2 8 2\ndirect\n0.496737 0.993475 0.242917 Hg\n0.503264 0.006526 0.742917 Hg\n0.006526 0.503264 0.242917 Hg\n0.993474 0.496737 0.742917 Hg\n0.496737 0.503264 0.242917 Hg\n0.503264 0.496737 0.742917 Hg\n0.000000 0.000000 0.231451 As\n0.000000 0.000000 0.731451 As\n0.698866 0.849434 0.866563 Se\n0.666667 0.333333 0.603023 Se\n0.150567 0.849434 0.866563 Se\n0.333333 0.666667 0.103023 Se\n0.301134 0.150567 0.366563 Se\n0.849434 0.150567 0.366563 Se\n0.849434 0.698866 0.366563 Se\n0.150567 0.301134 0.866563 Se\n0.333333 0.666667 0.521705 I\n0.666667 0.333333 0.021705 I\n",
"nsites": 18,
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"elements": [
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"I"
],
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"density": 6.945354473130187,
"density_atomic": 0.03362703155684967,
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"formula_full": "Hg6 As2 Se8 I2",
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"spacegroup": 186
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{
"id": "jvasp-39149",
"created_at": "2022-09-04T14:37:57.884783Z",
"updated_at": "2022-09-04T14:37:57.884800Z",
"structure_string": "Hg3 Au1\n1.0\n4.490935 0.000000 0.000000\n-0.000000 4.490935 -0.000000\n-0.000000 0.000000 4.490935\nHg Au\n3 1\ndirect\n0.000000 0.500001 0.500001 Hg\n0.500001 0.000000 0.500001 Hg\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 Au\n",
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],
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"density": 14.643414573985122,
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"volume": 90.57540985712816,
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"formula_full": "Hg3 Au1",
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"spacegroup": 221
},
{
"id": "jvasp-39292",
"created_at": "2022-09-04T14:37:56.257599Z",
"updated_at": "2022-09-04T14:37:56.257614Z",
"structure_string": "Hg6 Au2\n1.0\n2.995358 -5.188114 0.000000\n2.995358 5.188114 -0.000000\n-0.000000 -0.000000 5.924907\nHg Au\n6 2\ndirect\n0.664658 0.832329 0.750000 Hg\n0.167671 0.335342 0.750000 Hg\n0.167672 0.832329 0.750000 Hg\n0.335342 0.167671 0.250000 Hg\n0.832329 0.664658 0.250000 Hg\n0.832329 0.167672 0.250000 Hg\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 8,
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"elements": [
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],
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"density": 14.40498736518,
"density_atomic": 0.043443039898734895,
"volume": 184.1491759933901,
"volume_molar": 13.862153233377601,
"formula_full": "Hg6 Au2",
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"spacegroup": 194
},
{
"id": "jvasp-37647",
"created_at": "2022-09-04T14:38:04.506511Z",
"updated_at": "2022-09-04T14:38:04.506541Z",
"structure_string": "Hg3 Bi1\n1.0\n4.746581 0.000000 0.000000\n0.000000 4.746581 0.000000\n0.000000 -0.000000 4.746581\nHg Bi\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Bi-Hg",
"density": 12.589068007739504,
"density_atomic": 0.03740393571487327,
"volume": 106.94061797377765,
"volume_molar": 16.100286359986875,
"formula_full": "Hg3 Bi1",
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"spacegroup": 221
},
{
"id": "jvasp-99423",
"created_at": "2022-09-04T14:36:03.784632Z",
"updated_at": "2022-09-04T14:36:03.784663Z",
"structure_string": "Hg6 Bi2\n1.0\n6.553155 0.000000 0.000000\n-3.276578 5.675199 0.000000\n0.000000 0.000000 5.820841\nHg Bi\n6 2\ndirect\n0.166368 0.332735 0.250000 Hg\n0.667265 0.833633 0.250000 Hg\n0.166367 0.833633 0.250000 Hg\n0.833633 0.667265 0.750000 Hg\n0.332735 0.166368 0.750000 Hg\n0.833633 0.166368 0.750000 Hg\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
"nsites": 8,
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"elements": [
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"density": 12.43795534869731,
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"volume": 216.479746826327,
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"formula_full": "Hg6 Bi2",
"formula_reduced": "Hg3Bi",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
}
]
}