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{
"id": "jvasp-46172",
"created_at": "2022-09-04T14:38:08.700537Z",
"updated_at": "2022-09-04T14:38:08.700560Z",
"structure_string": "Sr4 Li4 Ni2 O8\n1.0\n5.346437 0.002674 -0.041830\n-0.769044 5.436157 0.000131\n-0.997971 -2.444380 7.917359\nSr Li Ni O\n4 4 2 8\ndirect\n0.272653 0.782010 0.023117 Sr\n0.832710 0.845788 0.305236 Sr\n0.167291 0.154212 0.694764 Sr\n0.727349 0.217989 0.976883 Sr\n0.801478 0.377704 0.454426 Li\n0.413425 0.117257 0.412054 Li\n0.586576 0.882743 0.587946 Li\n0.198523 0.622296 0.545574 Li\n0.708839 0.608353 0.756125 Ni\n0.291162 0.391647 0.243875 Ni\n0.576496 0.189207 0.239301 O\n0.212267 0.297572 0.997894 O\n0.126665 0.269928 0.423860 O\n0.323850 0.757678 0.360925 O\n0.676152 0.242322 0.639075 O\n0.873337 0.730072 0.576140 O\n0.787735 0.702428 0.002106 O\n0.423506 0.810793 0.760699 O\n",
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"elements": [
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],
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"volume": 229.82310999896606,
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"formula_full": "Sr4 Li4 Ni2 O8",
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{
"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",
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"elements": [
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"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",
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"spacegroup": 8
},
{
"id": "jvasp-28539",
"created_at": "2022-09-04T14:37:36.397955Z",
"updated_at": "2022-09-04T14:37:36.397966Z",
"structure_string": "Te2 Mo1 W2 S4\n1.0\n3.310434 0.000000 0.000000\n-1.655218 2.863742 -0.134955\n0.000000 -0.994313 19.747916\nTe Mo W S\n2 1 2 4\ndirect\n0.744681 0.489362 0.583065 Te\n0.810525 0.621052 0.779283 Te\n0.225967 0.451934 0.023458 Mo\n0.444272 0.888546 0.681186 W\n0.663065 0.326133 0.336286 W\n0.355930 0.711862 0.414394 S\n0.533241 0.066482 0.945834 S\n0.585373 0.170745 0.101129 S\n0.303541 0.607085 0.258209 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
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],
"chemical_system": "Mo-S-Te-W",
"density": 7.531216629006013,
"density_atomic": 0.04818746987845337,
"volume": 186.7705447640503,
"volume_molar": 12.49731678212213,
"formula_full": "Te2 Mo1 W2 S4",
"formula_reduced": "Te2Mo(WS2)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 160
},
{
"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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],
"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",
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"formula_anonymous": "AB2C2D4",
"energy_above_hull": 3.785304148148147,
"spacegroup": 160
},
{
"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,
"nelements": 4,
"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",
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"formula_anonymous": "AB2C2D4",
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"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",
"formula_reduced": "K2Sn(AuS2)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 0.8368969822222222,
"spacegroup": 2
},
{
"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,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 1.949415085850192,
"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-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,
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"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-11495",
"created_at": "2022-09-04T14:37:34.333378Z",
"updated_at": "2022-09-04T14:37:34.333402Z",
"structure_string": "Na8 Mo2 N4 O4\n1.0\n5.866403 0.003108 -0.009480\n2.128680 5.496809 0.005498\n2.810355 0.118941 8.411249\nNa Mo N O\n8 2 4 4\ndirect\n0.241246 0.761552 0.984024 Na\n0.758753 0.238449 0.015977 Na\n0.054392 0.759446 0.400420 Na\n0.945606 0.240554 0.599580 Na\n0.478868 0.738376 0.558036 Na\n0.521130 0.261625 0.441964 Na\n0.611934 0.723286 0.183524 Na\n0.388064 0.276714 0.816476 Na\n0.159288 0.280608 0.237731 Mo\n0.840710 0.719392 0.762269 Mo\n0.295156 0.037343 0.363213 N\n0.155132 0.543058 0.645431 N\n0.844867 0.456943 0.354569 N\n0.704843 0.962658 0.636788 N\n0.638859 0.515413 0.813456 O\n0.151359 0.156700 0.054125 O\n0.361139 0.484587 0.186544 O\n0.848639 0.843301 0.945876 O\n",
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"elements": [
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],
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"density_atomic": 0.06634283398300356,
"volume": 271.31792417266104,
"volume_molar": 9.077304055993173,
"formula_full": "Na8 Mo2 N4 O4",
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},
{
"id": "jvasp-112121",
"created_at": "2022-09-04T14:38:42.774105Z",
"updated_at": "2022-09-04T14:38:42.774136Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.290473 -0.142703 0.025204\n1.690745 4.084764 0.733509\n-0.078097 0.061539 9.827356\nSn H C F\n2 8 4 4\ndirect\n0.853086 0.365795 0.988911 Sn\n0.175558 0.104015 0.507894 Sn\n0.216533 0.922410 0.192936 H\n0.239139 0.434733 0.266267 H\n0.812103 0.547462 0.303888 H\n0.789493 0.035154 0.230552 H\n0.892095 0.608934 0.725947 H\n0.136573 0.860909 0.770868 H\n0.400196 0.087690 0.762461 H\n0.628458 0.382169 0.734338 H\n0.874256 0.374327 0.768290 C\n0.989523 0.126975 0.201603 C\n0.039108 0.342905 0.295208 C\n0.154400 0.095518 0.728511 C\n0.698957 0.989718 0.504530 F\n0.329703 0.480095 0.992207 F\n0.699961 0.854689 0.993569 F\n0.328759 0.615112 0.503262 F\n",
"nsites": 18,
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],
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"volume": 174.42626931546803,
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},
{
"id": "jvasp-110905",
"created_at": "2022-09-04T14:38:38.296205Z",
"updated_at": "2022-09-04T14:38:38.296226Z",
"structure_string": "Er2 Al4 Ni1 Ge2\n1.0\n4.033647 -0.000634 -9.216456\n-0.177190 4.029752 -9.216456\n0.000607 0.000634 10.060485\nEr Al Ni Ge\n2 4 1 2\ndirect\n0.186590 0.186590 0.000000 Er\n0.813410 0.813410 0.000000 Er\n0.567834 0.067834 0.500001 Al\n0.432167 0.932166 0.500000 Al\n0.067834 0.567833 0.500000 Al\n0.932168 0.432167 0.500001 Al\n0.000000 0.000000 0.000000 Ni\n0.335855 0.335855 0.000000 Ge\n0.664146 0.664146 0.000000 Ge\n",
"nsites": 9,
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],
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"density_atomic": 0.05502058153341375,
"volume": 163.57515222797747,
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"formula_full": "Er2 Al4 Ni1 Ge2",
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},
{
"id": "jvasp-112227",
"created_at": "2022-09-04T14:38:43.910889Z",
"updated_at": "2022-09-04T14:38:43.910916Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.262258 -0.117672 0.404784\n1.931454 4.222130 0.203370\n0.010662 -0.082455 9.454008\nSn H C F\n2 8 4 4\ndirect\n0.799270 0.229715 0.889251 Sn\n0.065823 0.736088 0.385387 Sn\n0.538261 0.139624 0.143650 H\n0.326773 0.826204 0.130974 H\n0.056442 0.626331 0.113088 H\n0.808574 0.339514 0.161547 H\n0.163561 0.166667 0.641568 H\n0.701344 0.799236 0.633028 H\n0.142138 0.631177 0.659827 H\n0.722738 0.334688 0.614828 H\n0.922223 0.137717 0.662465 C\n0.794722 0.132669 0.115401 C\n0.070315 0.833161 0.159236 C\n0.942713 0.828150 0.612164 C\n0.254830 0.255832 0.382080 F\n0.264002 0.338152 0.887524 F\n0.610279 0.709958 0.892580 F\n0.601078 0.627613 0.387116 F\n",
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],
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"formula_full": "Sn2 H8 C4 F4",
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}
]
}