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{
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{
"id": "jvasp-28455",
"created_at": "2022-09-04T14:36:47.825440Z",
"updated_at": "2022-09-04T14:36:47.825463Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.401680 0.000000 -0.000000\n-1.700840 2.945929 -0.000000\n-0.000000 -0.000000 29.644711\nTe Mo W Se\n2 1 2 4\ndirect\n0.333113 0.666228 0.410275 Te\n0.333113 0.666228 0.283690 Te\n0.666449 0.332898 0.346982 Mo\n0.333432 0.666863 0.113405 W\n0.333432 0.666863 0.580560 W\n0.666761 0.333523 0.057602 Se\n0.666770 0.333539 0.524658 Se\n0.666770 0.333539 0.169307 Se\n0.666761 0.333523 0.636362 Se\n",
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"formula_full": "Te2 Mo1 W2 Se4",
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{
"id": "jvasp-101828",
"created_at": "2022-09-04T14:36:54.456826Z",
"updated_at": "2022-09-04T14:36:54.456848Z",
"structure_string": "H4 C8 S4 O2\n1.0\n5.014094 0.010076 -0.029502\n-0.019260 6.174898 -0.989178\n0.024841 0.653462 6.736094\nH C S O\n4 8 4 2\ndirect\n0.654166 0.967673 0.861175 H\n0.653458 0.944576 0.606586 H\n0.654168 0.467850 0.361034 H\n0.653460 0.444566 0.106449 H\n0.392268 0.229816 0.238153 C\n0.392266 0.729722 0.738158 C\n0.153803 0.856131 0.738759 C\n0.153806 0.356223 0.238703 C\n0.915299 0.229808 0.238168 C\n0.653798 0.844194 0.736193 C\n0.915298 0.729715 0.738173 C\n0.653802 0.344284 0.236126 C\n0.948890 0.460252 0.739253 S\n0.948892 0.960352 0.239320 S\n0.358599 0.460259 0.739153 S\n0.358602 0.960358 0.239220 S\n0.153846 0.560702 0.239839 O\n0.153844 0.060619 0.739991 O\n",
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"elements": [
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"S",
"O"
],
"chemical_system": "C-H-O-S",
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"density_atomic": 0.08498313929642612,
"volume": 211.80672012144618,
"volume_molar": 7.086277124918184,
"formula_full": "H4 C8 S4 O2",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 6
},
{
"id": "jvasp-28523",
"created_at": "2022-09-04T14:37:04.401914Z",
"updated_at": "2022-09-04T14:37:04.401949Z",
"structure_string": "Te2 Mo2 W1 S4\n1.0\n3.310932 0.000000 0.000000\n-1.655466 2.867499 0.000000\n0.000000 0.000000 29.092001\nTe Mo W S\n2 2 1 4\ndirect\n0.333290 0.666582 0.413349 Te\n0.333290 0.666582 0.280616 Te\n0.333348 0.666698 0.115056 Mo\n0.333348 0.666698 0.578909 Mo\n0.666611 0.333223 0.346982 W\n0.666686 0.333372 0.062567 S\n0.666669 0.333339 0.526351 S\n0.666669 0.333339 0.167614 S\n0.666686 0.333372 0.631397 S\n",
"nsites": 9,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.564221639124878,
"density_atomic": 0.03258482397077371,
"volume": 276.20219793338043,
"volume_molar": 18.48142793529109,
"formula_full": "Te2 Mo2 W1 S4",
"formula_reduced": "Te2Mo2WS4",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 187
},
{
"id": "jvasp-28509",
"created_at": "2022-09-04T14:36:54.192372Z",
"updated_at": "2022-09-04T14:36:54.192391Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n3.406661 -0.000000 0.000000\n-1.703331 2.950256 -0.000000\n-0.000000 -0.000000 29.918692\nTe Mo W Se\n2 2 1 4\ndirect\n0.333350 0.666701 0.409970 Te\n0.333350 0.666701 0.283995 Te\n0.333315 0.666629 0.116514 Mo\n0.333315 0.666629 0.577451 Mo\n0.666683 0.333367 0.346982 W\n0.666644 0.333289 0.061526 Se\n0.666651 0.333301 0.522360 Se\n0.666651 0.333301 0.171605 Se\n0.666644 0.333289 0.632438 Se\n",
"nsites": 9,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.2282671966326415,
"density_atomic": 0.029930314863221657,
"volume": 300.6984738092145,
"volume_molar": 20.120539284402923,
"formula_full": "Te2 Mo2 W1 Se4",
"formula_reduced": "Te2Mo2WSe4",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.5445089777777765,
"spacegroup": 187
},
{
"id": "jvasp-28548",
"created_at": "2022-09-04T14:37:52.579444Z",
"updated_at": "2022-09-04T14:37:52.579470Z",
"structure_string": "Te2 Mo2 W1 S4\n1.0\n3.309115 0.000000 0.000000\n-1.654557 2.853440 -0.264939\n0.000000 -1.994817 19.912164\nTe Mo W S\n2 2 1 4\ndirect\n0.712898 0.425800 0.583408 Te\n0.843458 0.686919 0.778862 Te\n0.340061 0.680123 0.024133 Mo\n0.444850 0.889704 0.681150 Mo\n0.548384 0.096769 0.335649 W\n0.267350 0.534703 0.413963 S\n0.621395 0.242792 0.946284 S\n0.725328 0.450657 0.101898 S\n0.162864 0.325728 0.257491 S\n",
"nsites": 9,
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"elements": [
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"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 6.767891177068791,
"density_atomic": 0.04831722911256836,
"volume": 186.2689596506457,
"volume_molar": 12.46375438038832,
"formula_full": "Te2 Mo2 W1 S4",
"formula_reduced": "Te2Mo2WS4",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.785304148148147,
"spacegroup": 160
},
{
"id": "jvasp-28557",
"created_at": "2022-09-04T14:37:52.128765Z",
"updated_at": "2022-09-04T14:37:52.128793Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.239151 0.000000 0.000000\n-1.619576 2.790218 -0.264640\n0.000000 -1.858489 19.383969\nMo W Se S\n2 1 2 4\ndirect\n0.308928 0.617860 0.016538 Mo\n0.448149 0.896300 0.681561 Mo\n0.576182 0.152365 0.342847 W\n0.723073 0.446147 0.592358 Se\n0.839916 0.679833 0.770735 Se\n0.296702 0.593405 0.424545 S\n0.589021 0.178044 0.935393 S\n0.695802 0.391606 0.097607 S\n0.188821 0.377644 0.261260 S\n",
"nsites": 9,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 6.331356927314476,
"density_atomic": 0.05184391957718489,
"volume": 173.59798551883907,
"volume_molar": 11.61590560496545,
"formula_full": "Mo2 W1 Se2 S4",
"formula_reduced": "Mo2W(SeS2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.8883887259259255,
"spacegroup": 8
},
{
"id": "jvasp-28546",
"created_at": "2022-09-04T14:37:50.590109Z",
"updated_at": "2022-09-04T14:37:50.590120Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n3.432087 0.000025 0.001644\n-1.716009 2.969238 -0.135936\n-0.007754 -1.054405 20.642556\nTe Mo W S\n4 1 2 2\ndirect\n0.360090 0.720300 0.427575 Te\n0.750599 0.501193 0.600044 Te\n0.811583 0.623411 0.782258 Te\n0.299443 0.598746 0.246239 Te\n0.663106 0.326212 0.336928 Mo\n0.222442 0.444764 0.012847 W\n0.447763 0.895656 0.691168 W\n0.531391 0.062562 0.940011 S\n0.580185 0.160344 0.085773 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mo-S-Te-W",
"density": 8.213932839364217,
"density_atomic": 0.042882930012078005,
"volume": 209.87371892417667,
"volume_molar": 14.043211968734088,
"formula_full": "Te4 Mo1 W2 S2",
"formula_reduced": "Te4Mo(WS)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.8178852185185184,
"spacegroup": 160
},
{
"id": "jvasp-24028",
"created_at": "2022-09-04T14:37:39.464379Z",
"updated_at": "2022-09-04T14:37:39.464388Z",
"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.0805056481014313,
"volume": 111.79339850367579,
"volume_molar": 7.480395353643433,
"formula_full": "Mg1 H4 Cl2 O2",
"formula_reduced": "MgH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.747383798333333,
"spacegroup": 12
},
{
"id": "jvasp-25722",
"created_at": "2022-09-04T14:37:50.084379Z",
"updated_at": "2022-09-04T14:37:50.084390Z",
"structure_string": "K4 Sn2 Au4 S8\n1.0\n7.265704 -0.074557 -0.017080\n3.024454 7.640471 -0.002826\n1.199169 2.596330 8.764951\nK Sn Au S\n4 2 4 8\ndirect\n0.777077 0.819395 0.424252 K\n0.222922 0.180605 0.575748 K\n0.027101 0.258747 0.080365 K\n0.972898 0.741252 0.919634 K\n0.627088 0.274162 0.807594 Sn\n0.372911 0.725837 0.192406 Sn\n0.742272 0.330678 0.420582 Au\n0.473248 0.276161 0.173248 Au\n0.526752 0.723839 0.826751 Au\n0.257727 0.669322 0.579417 Au\n0.232415 0.916873 0.366418 S\n0.728571 0.587667 0.220270 S\n0.767585 0.083126 0.633582 S\n0.283374 0.928686 0.934079 S\n0.213172 0.494658 0.254014 S\n0.271429 0.412333 0.779730 S\n0.716625 0.071314 0.065921 S\n0.786828 0.505342 0.745985 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Au-K-S-Sn",
"density": 4.887568775478058,
"density_atomic": 0.03683809496152702,
"volume": 488.6246158711205,
"volume_molar": 16.347590086537878,
"formula_full": "K4 Sn2 Au4 S8",
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},
{
"id": "jvasp-3750",
"created_at": "2022-09-04T14:37:51.272628Z",
"updated_at": "2022-09-04T14:37:51.272642Z",
"structure_string": "Mn1 H4 Br2 O2\n1.0\n3.865717 -0.008647 -0.344296\n-0.598040 5.751040 -0.806721\n-0.020616 0.042406 5.839366\nMn H Br O\n1 4 2 2\ndirect\n-0.000007 -0.000006 -0.000013 Mn\n0.845399 0.226056 0.613386 H\n0.154585 0.386987 0.774320 H\n0.845412 0.613013 0.225675 H\n0.154599 0.773948 0.386617 H\n0.445106 0.750728 0.750456 Br\n0.554902 0.249274 0.249563 Br\n0.000159 0.759681 0.239818 O\n0.999848 0.240322 0.760180 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.205977568356813,
"density_atomic": 0.06928941149453459,
"volume": 129.88997605658554,
"volume_molar": 8.69128576806431,
"formula_full": "Mn1 H4 Br2 O2",
"formula_reduced": "MnH4(BrO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
},
{
"id": "jvasp-111134",
"created_at": "2022-09-04T14:38:37.088547Z",
"updated_at": "2022-09-04T14:38:37.088561Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.729164 0.098574 -0.406935\n-0.720264 5.634212 -0.646686\n0.125496 -0.101553 5.714478\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.846281 0.214595 0.615691 H\n0.153720 0.384310 0.785403 H\n0.846280 0.615689 0.214597 H\n0.153722 0.785404 0.384309 H\n0.438961 0.755280 0.755279 Br\n0.561039 0.244719 0.244721 Br\n0.999999 0.767677 0.232322 O\n1.000000 0.232322 0.767678 O\n",
"nsites": 9,
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],
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"density_atomic": 0.07470298421541881,
"volume": 120.47711473007509,
"volume_molar": 8.061446036257573,
"formula_full": "Co1 H4 Br2 O2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-110967",
"created_at": "2022-09-04T14:38:48.685380Z",
"updated_at": "2022-09-04T14:38:48.685395Z",
"structure_string": "Tl2 Cu2 Sn1 Te4\n1.0\n6.810576 -0.031379 5.122545\n4.048096 5.482164 1.856029\n-0.004087 0.008157 6.978574\nTl Cu Sn Te\n2 2 1 4\ndirect\n0.499067 0.000933 0.000933 Tl\n0.999068 0.500933 0.500933 Tl\n0.515448 0.484553 0.703349 Cu\n0.296652 0.703349 0.484552 Cu\n0.990118 0.009882 0.009883 Sn\n0.930807 0.069193 0.440402 Te\n0.559599 0.440401 0.069193 Te\n0.431526 0.918279 0.568474 Te\n0.081721 0.568475 0.918279 Te\n",
"nsites": 9,
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],
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"density_atomic": 0.03440046230772456,
"volume": 261.62439095997456,
"volume_molar": 17.505987873447094,
"formula_full": "Tl2 Cu2 Sn1 Te4",
"formula_reduced": "Tl2Cu2SnTe4",
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"spacegroup": 42
}
]
}