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{
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"results": [
{
"id": "jvasp-10131",
"created_at": "2022-09-04T14:38:07.323203Z",
"updated_at": "2022-09-04T14:38:07.323230Z",
"structure_string": "Hg4 Se2 O8\n1.0\n0.000000 6.434311 -0.029042\n4.640890 0.000000 0.000000\n0.000000 -0.311862 -8.690112\nHg Se O\n4 2 8\ndirect\n0.189394 0.066369 0.474101 Hg\n0.810606 0.066369 0.025898 Hg\n0.810606 0.933631 0.525898 Hg\n0.189394 0.933631 0.974101 Hg\n0.500000 0.455794 0.250000 Se\n0.500000 0.544206 0.750000 Se\n0.502863 0.767690 0.593509 O\n0.497137 0.767690 0.906491 O\n0.497137 0.232310 0.406491 O\n0.502863 0.232310 0.093509 O\n0.720454 0.359950 0.759316 O\n0.279546 0.359950 0.740683 O\n0.720454 0.640050 0.259316 O\n0.279546 0.640050 0.240683 O\n",
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{
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"updated_at": "2022-09-04T14:35:50.855752Z",
"structure_string": "Hg4 Se4 O12\n1.0\n4.275964 -0.040075 0.000000\n-1.596405 7.264970 0.000000\n0.000000 0.000000 10.386680\nHg Se O\n4 4 12\ndirect\n0.091977 0.403899 0.828043 Hg\n0.908023 0.596100 0.171957 Hg\n0.908023 0.096100 0.328043 Hg\n0.091977 0.903899 0.671957 Hg\n0.345504 0.679155 0.424425 Se\n0.345503 0.179155 0.075575 Se\n0.654496 0.820845 0.924425 Se\n0.654496 0.320845 0.575575 Se\n0.500729 0.276204 0.216303 O\n0.161537 0.857792 0.475652 O\n0.838463 0.642207 0.975652 O\n0.988799 0.478378 0.638041 O\n0.011200 0.021621 0.138041 O\n0.499270 0.223795 0.716303 O\n0.011201 0.521621 0.361959 O\n0.500730 0.776204 0.283697 O\n0.988800 0.978378 0.861959 O\n0.838463 0.142207 0.524348 O\n0.161536 0.357792 0.024348 O\n0.499271 0.723795 0.783697 O\n",
"nsites": 20,
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"volume": 321.9951218943126,
"volume_molar": 9.695499740404543,
"formula_full": "Hg4 Se4 O12",
"formula_reduced": "HgSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"id": "jvasp-45368",
"created_at": "2022-09-04T14:36:52.573202Z",
"updated_at": "2022-09-04T14:36:52.573223Z",
"structure_string": "Hg4 Se4 O12\n1.0\n6.083263 0.000000 0.000000\n0.000000 6.158976 0.000000\n0.000000 0.000000 8.322778\nHg Se O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.499844 0.943569 0.750000 Se\n-0.000156 0.556432 0.250000 Se\n0.000156 0.443569 0.750000 Se\n0.500156 0.056432 0.250000 Se\n0.738416 0.354954 0.750000 O\n0.238416 0.145046 0.250000 O\n0.620155 0.198874 0.086781 O\n0.120155 0.301126 0.913219 O\n0.879844 0.698875 0.413219 O\n0.120155 0.301126 0.586781 O\n0.379845 0.801126 0.913219 O\n0.879844 0.698875 0.086781 O\n0.261583 0.645047 0.250000 O\n0.620155 0.198874 0.413219 O\n0.379845 0.801126 0.586781 O\n0.761583 0.854954 0.750000 O\n",
"nsites": 20,
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"O"
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"density": 6.977034826515268,
"density_atomic": 0.0641381723777099,
"volume": 311.8267836230184,
"volume_molar": 9.389323918579398,
"formula_full": "Hg4 Se4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-4621",
"created_at": "2022-09-04T14:37:45.556678Z",
"updated_at": "2022-09-04T14:37:45.556704Z",
"structure_string": "Hg4 Se4 O12\n1.0\n6.083679 -0.000000 0.000000\n0.000000 6.158129 0.000000\n0.000000 0.000000 8.320360\nHg Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n-0.000211 0.943654 0.250000 Se\n0.499789 0.556347 0.750000 Se\n0.500211 0.443654 0.250000 Se\n0.000211 0.056347 0.750000 Se\n0.238518 0.354957 0.250000 O\n0.738518 0.145043 0.750000 O\n0.120204 0.198807 0.586731 O\n0.620204 0.301193 0.413269 O\n0.379796 0.698808 0.913269 O\n0.620204 0.301193 0.086731 O\n0.879796 0.801193 0.413269 O\n0.379796 0.698808 0.586731 O\n0.761482 0.645044 0.750000 O\n0.120204 0.198807 0.913269 O\n0.879796 0.801193 0.086731 O\n0.261482 0.854957 0.250000 O\n",
"nsites": 20,
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"density": 6.979545060503618,
"density_atomic": 0.06416124834397013,
"volume": 311.7146333060647,
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"formula_full": "Hg4 Se4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-5680",
"created_at": "2022-09-04T14:36:46.952386Z",
"updated_at": "2022-09-04T14:36:46.952411Z",
"structure_string": "Hg4 Te2 O6\n1.0\n3.596550 0.000000 0.000000\n0.000000 5.896406 0.000000\n0.000000 0.000000 11.540511\nHg Te O\n4 2 6\ndirect\n0.048815 0.814208 0.940170 Hg\n0.048815 0.185792 0.059830 Hg\n0.048815 0.185792 0.440170 Hg\n0.048815 0.814208 0.559830 Hg\n0.463009 0.557161 0.250000 Te\n0.463009 0.442839 0.750000 Te\n0.094133 0.534409 0.373903 O\n0.094133 0.465592 0.626097 O\n0.094133 0.465592 0.873903 O\n0.094133 0.534409 0.126097 O\n0.557995 0.243626 0.250000 O\n0.557995 0.756375 0.750000 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "Hg-O-Te",
"density": 7.826893229299706,
"density_atomic": 0.049032351871089286,
"volume": 244.73637388533066,
"volume_molar": 12.28197410524541,
"formula_full": "Hg4 Te2 O6",
"formula_reduced": "Hg2TeO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.7862145777777778,
"spacegroup": 28
},
{
"id": "jvasp-43004",
"created_at": "2022-09-04T14:37:29.495308Z",
"updated_at": "2022-09-04T14:37:29.495331Z",
"structure_string": "Hg4 W4 O14\n1.0\n0.000000 6.196059 -0.052871\n3.884575 0.000000 0.000000\n0.000000 -3.735558 -14.092529\nHg W O\n4 4 14\ndirect\n0.649753 0.659900 0.562409 Hg\n0.649753 0.340102 0.062409 Hg\n0.350247 0.659900 0.937591 Hg\n0.350247 0.340102 0.437591 Hg\n0.190627 0.992076 0.185581 W\n0.809373 0.992076 0.314419 W\n0.190627 0.007926 0.685581 W\n0.809373 0.007926 0.814419 W\n0.500000 0.960611 0.750000 O\n0.131525 0.033355 0.331328 O\n0.205010 0.969490 0.567593 O\n0.868475 0.033355 0.168672 O\n0.191345 0.474261 0.699060 O\n0.808655 0.525740 0.300940 O\n0.500000 0.039391 0.250000 O\n0.794990 0.030511 0.432407 O\n0.868475 0.966646 0.668672 O\n0.191345 0.525740 0.199060 O\n0.808654 0.474261 0.800940 O\n0.205010 0.030511 0.067593 O\n0.131525 0.966646 0.831328 O\n0.794989 0.969490 0.932407 O\n",
"nsites": 22,
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"elements": [
"Hg",
"W",
"O"
],
"chemical_system": "Hg-O-W",
"density": 8.605075962042447,
"density_atomic": 0.06471328971552698,
"volume": 339.96108213181185,
"volume_molar": 9.305879497816782,
"formula_full": "Hg4 W4 O14",
"formula_reduced": "Hg2W2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.066688518181818,
"spacegroup": 13
},
{
"id": "jvasp-93801",
"created_at": "2022-09-04T14:36:13.986272Z",
"updated_at": "2022-09-04T14:36:13.986298Z",
"structure_string": "Hg6\n1.0\n-5.569097 0.000000 2.448521\n0.346133 0.000000 -5.572491\n0.000000 -5.628574 0.000000\nHg\n6\ndirect\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.666631 0.333296 0.999758 Hg\n0.333369 0.166705 0.499758 Hg\n0.333370 0.666705 0.000242 Hg\n0.666632 0.833296 0.500241 Hg\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.035313763803406825,
"volume": 169.9054236586688,
"volume_molar": 17.053239619332295,
"formula_full": "Hg6",
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"formula_anonymous": "A",
"energy_above_hull": 0.2423646000000001,
"spacegroup": 139
},
{
"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,
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"elements": [
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"S",
"Br"
],
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"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",
"formula_anonymous": "A3B6C8D8",
"energy_above_hull": 1.4288668972,
"spacegroup": 14
},
{
"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",
"nsites": 8,
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"elements": [
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"chemical_system": "As-Hg",
"density": 11.626893896721514,
"density_atomic": 0.04138889365367554,
"volume": 193.2885683521903,
"volume_molar": 14.550137073947141,
"formula_full": "Hg6 As2",
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"energy_above_hull": 0.0050749999999999,
"spacegroup": 194
},
{
"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",
"energy_above_hull": 0.6104788505555556,
"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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"elements": [
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"Cl"
],
"chemical_system": "As-Cl-Hg-S",
"density": 6.224673883865601,
"density_atomic": 0.040144087852470076,
"volume": 448.38482981977774,
"volume_molar": 15.001314221240815,
"formula_full": "Hg6 As2 S8 Cl2",
"formula_reduced": "Hg3AsS4Cl",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.6312444019444444,
"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,
"nelements": 4,
"elements": [
"Hg",
"As",
"Se",
"Br"
],
"chemical_system": "As-Br-Hg-Se",
"density": 6.984560043977448,
"density_atomic": 0.0352989059403061,
"volume": 509.9308185483074,
"volume_molar": 17.060417595332922,
"formula_full": "Hg6 As2 Se8 Br2",
"formula_reduced": "Hg3AsSe4Br",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.3459770135185184,
"spacegroup": 186
}
]
}