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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=396",
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"results": [
{
"id": "jvasp-112166",
"created_at": "2022-09-04T14:38:43.380966Z",
"updated_at": "2022-09-04T14:38:43.380992Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.979400 0.039162 0.281456\n-0.843888 3.869634 -0.193331\n0.671732 -0.060153 7.762560\nCd H C O\n1 4 4 4\ndirect\n0.809636 0.265858 0.261407 Cd\n0.527550 0.081858 0.665318 H\n0.066680 -0.017719 0.709304 H\n0.552565 0.549323 0.813498 H\n0.091696 0.449865 0.857521 H\n0.282759 0.653794 0.516814 C\n0.301206 0.872191 0.684095 C\n0.318080 0.659483 0.838716 C\n0.336673 0.877881 0.005992 C\n0.522543 0.724611 0.387047 O\n0.027199 0.402465 0.511672 O\n0.592308 0.129160 0.011085 O\n0.096987 0.807100 0.135803 O\n",
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"formula_full": "Cd1 H4 C4 O4",
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{
"id": "jvasp-101946",
"created_at": "2022-09-04T14:37:10.373393Z",
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"structure_string": "Cd1 H4 C4 O4\n1.0\n3.891579 0.119261 0.240857\n0.799765 4.082863 0.788404\n-0.016578 0.075993 7.675643\nCd H C O\n1 4 4 4\ndirect\n0.211297 0.264777 0.278878 Cd\n0.382060 0.956673 0.673763 H\n0.510434 0.516374 0.737259 H\n0.912288 0.013219 0.820516 H\n0.040656 0.572921 0.884006 H\n0.828660 0.725098 0.533661 C\n0.605503 0.745387 0.701407 C\n0.817214 0.784206 0.856359 C\n0.594005 0.804477 0.024097 C\n0.768849 0.969059 0.401810 O\n0.069704 0.466988 0.530765 O\n0.352961 0.062581 0.026987 O\n0.653765 0.560491 0.155933 O\n",
"nsites": 13,
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],
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"density_atomic": 0.10741959574450954,
"volume": 121.02074961182731,
"volume_molar": 5.606184531101073,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-15503",
"created_at": "2022-09-04T14:36:37.146794Z",
"updated_at": "2022-09-04T14:36:37.146821Z",
"structure_string": "Y1 Co3 B2\n1.0\n2.499633 -4.329492 0.000000\n2.499633 4.329492 0.000000\n-0.000000 -0.000000 3.025171\nY Co B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 -0.000000 0.500000 Co\n0.499999 0.499999 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n0.333332 0.666666 0.000000 B\n0.666666 0.333332 0.000000 B\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.286736719894483,
"density_atomic": 0.09163431446794464,
"volume": 65.47765468468594,
"volume_molar": 6.57192755243087,
"formula_full": "Y1 Co3 B2",
"formula_reduced": "YCo3B2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.9290638861111113,
"spacegroup": 191
},
{
"id": "jvasp-101945",
"created_at": "2022-09-04T14:36:43.150419Z",
"updated_at": "2022-09-04T14:36:43.150439Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.657038 -0.078462 -0.106265\n-1.124614 4.400027 -0.270047\n0.061925 -0.053981 7.531503\nCd H C O\n1 4 4 4\ndirect\n0.362299 0.764708 0.266674 Cd\n0.588179 0.975275 0.668755 H\n0.046379 0.997546 0.747351 H\n0.678120 0.531869 0.785988 H\n0.136319 0.554133 0.864587 H\n0.031151 0.245251 0.522165 C\n0.868290 0.137405 0.696759 C\n0.856203 0.392004 0.836585 C\n0.693337 0.284179 0.011181 C\n0.960856 0.050487 0.384873 O\n0.239739 0.515452 0.518679 O\n0.484662 0.014008 0.014669 O\n0.763711 0.478940 0.148476 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Cd-H-O",
"density": 3.1486996658427278,
"density_atomic": 0.10788754141350947,
"volume": 120.49584066591923,
"volume_molar": 5.5818685652669044,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.9290241346153856,
"spacegroup": 2
},
{
"id": "jvasp-28537",
"created_at": "2022-09-04T14:37:33.168665Z",
"updated_at": "2022-09-04T14:37:33.168674Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.354611 0.000000 0.000000\n-1.677305 2.904995 -0.001812\n0.000000 -0.019128 26.435489\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.666963 0.333924 0.523646 Te\n0.667289 0.334579 0.668011 Te\n0.332073 0.664145 0.103242 Mo\n0.333789 0.667577 0.595914 W\n0.667519 0.335037 0.341817 W\n0.664574 0.329146 0.040338 Se\n0.666216 0.332431 0.166197 Se\n0.334311 0.668622 0.399418 S\n0.333865 0.667729 0.284258 S\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.064625815824116,
"density_atomic": 0.03493556739934264,
"volume": 257.61711258679446,
"volume_molar": 17.23785015758271,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 156
},
{
"id": "jvasp-28527",
"created_at": "2022-09-04T14:37:16.770246Z",
"updated_at": "2022-09-04T14:37:16.770269Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.353902 0.000000 0.000000\n-1.676951 2.904567 -0.000047\n0.000000 -0.000537 29.198883\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333392 0.666784 0.414860 Te\n0.333371 0.666742 0.284076 Te\n0.333273 0.666546 0.111236 Mo\n0.333325 0.666650 0.580237 W\n0.666713 0.333427 0.349444 W\n0.666589 0.333177 0.054296 Se\n0.666624 0.333248 0.168276 Se\n0.666654 0.333308 0.528064 S\n0.666661 0.333320 0.632351 S\n",
"nsites": 9,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.492634664790066,
"density_atomic": 0.03164058498564822,
"volume": 284.444804167884,
"volume_molar": 19.032962768329245,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.928767574074073,
"spacegroup": 156
},
{
"id": "jvasp-105990",
"created_at": "2022-09-04T14:36:22.354498Z",
"updated_at": "2022-09-04T14:36:22.354522Z",
"structure_string": "Ta2 Mo1 S6\n1.0\n5.656142 0.000144 0.816453\n-3.005088 4.791803 0.816453\n0.037903 0.068512 6.405377\nTa Mo S\n2 1 6\ndirect\n0.833400 0.500027 0.499803 Ta\n0.500027 0.833400 0.499803 Ta\n0.166769 0.166769 0.499798 Mo\n0.580296 0.251676 0.245059 S\n0.251676 0.580296 0.245059 S\n0.923028 0.923028 0.245177 S\n0.753234 0.753234 0.755192 S\n0.409993 0.081470 0.755205 S\n0.081470 0.409994 0.755205 S\n",
"nsites": 9,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Ta",
"density": 6.242063443045171,
"density_atomic": 0.052030430522889304,
"volume": 172.9756972900831,
"volume_molar": 11.574266634889234,
"formula_full": "Ta2 Mo1 S6",
"formula_reduced": "Ta2MoS6",
"formula_anonymous": "AB2C6",
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"spacegroup": 8
},
{
"id": "jvasp-28535",
"created_at": "2022-09-04T14:37:30.468488Z",
"updated_at": "2022-09-04T14:37:30.468522Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.362222 -0.000000 -0.000000\n-1.681111 2.901516 -0.176742\n-0.000000 -1.283682 20.182690\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.386156 0.772312 0.437893 Te\n0.303386 0.606775 0.247506 Te\n0.166083 0.332167 0.005578 Mo\n0.488835 0.977670 0.692782 W\n0.678418 0.356837 0.342667 W\n0.786528 0.573056 0.609390 Se\n0.858244 0.716487 0.775942 Se\n0.466683 0.933364 0.930085 S\n0.532272 0.064542 0.080999 S\n",
"nsites": 9,
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"elements": [
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"S"
],
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"density": 7.965887495023552,
"density_atomic": 0.045887876338856874,
"volume": 196.13023565396492,
"volume_molar": 13.123598737779414,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.927975351851851,
"spacegroup": 8
},
{
"id": "jvasp-37144",
"created_at": "2022-09-04T14:35:54.776374Z",
"updated_at": "2022-09-04T14:35:54.776394Z",
"structure_string": "Nb1 Fe3\n1.0\n2.950655 2.950655 0.000000\n2.950655 -0.000000 -2.950655\n-0.000000 2.950655 -2.950655\nNb Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Fe\n0.750001 0.750001 0.750001 Fe\n0.500001 0.500001 0.500001 Fe\n",
"nsites": 4,
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],
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"density_atomic": 0.07785288225105569,
"volume": 51.37895841930451,
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"formula_full": "Nb1 Fe3",
"formula_reduced": "NbFe3",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-23564",
"created_at": "2022-09-04T14:37:33.443539Z",
"updated_at": "2022-09-04T14:37:33.443564Z",
"structure_string": "Co4 B4 Mo4\n1.0\n3.247523 0.000000 0.000000\n-0.000000 5.751286 0.000000\n0.000000 0.000000 6.609622\nCo B Mo\n4 4 4\ndirect\n0.749999 0.856015 0.557441 Co\n0.250000 0.143986 0.442559 Co\n0.749999 0.356015 0.942558 Co\n0.250000 0.643986 0.057441 Co\n0.250000 0.771706 0.374796 B\n0.749999 0.228295 0.625204 B\n0.250000 0.271706 0.125204 B\n0.749999 0.728295 0.874796 B\n0.250000 0.527742 0.673831 Mo\n0.749999 0.472258 0.326168 Mo\n0.250000 0.027742 0.826168 Mo\n0.749999 0.972259 0.173831 Mo\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.91448682280573,
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"volume": 123.45077579197319,
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"formula_full": "Co4 B4 Mo4",
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},
{
"id": "jvasp-37377",
"created_at": "2022-09-04T14:38:00.878825Z",
"updated_at": "2022-09-04T14:38:00.878850Z",
"structure_string": "Tm2 Al6 C6\n1.0\n1.706111 -2.955071 -0.000000\n1.706111 2.955071 0.000000\n-0.000000 0.000000 17.227618\nTm Al C\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.132368 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.367632 Al\n0.666667 0.333333 0.632368 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.867632 Al\n0.666667 0.333333 0.091082 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.408918 C\n0.333333 0.666667 0.591082 C\n0.666667 0.333333 0.750000 C\n0.333333 0.666667 0.908918 C\n",
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],
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},
{
"id": "jvasp-30122",
"created_at": "2022-09-04T14:38:13.870960Z",
"updated_at": "2022-09-04T14:38:13.870995Z",
"structure_string": "Mo6 O16\n1.0\n2.987804 -5.353174 -0.107298\n2.619433 5.353174 -1.441199\n2.241433 5.307494 8.116426\nMo O\n6 16\ndirect\n0.764682 0.777479 0.272253 Mo\n0.773502 0.226496 0.801035 Mo\n0.222520 0.235316 0.272254 Mo\n0.777480 0.764682 0.727743 Mo\n0.235317 0.222517 0.727744 Mo\n0.226498 0.773501 0.198967 Mo\n0.856154 0.143844 0.636848 O\n0.143847 0.856152 0.363156 O\n0.397886 0.602112 0.642284 O\n0.148397 0.388663 0.355999 O\n0.611335 0.851602 0.355998 O\n0.388661 0.148395 0.644000 O\n0.851603 0.611337 0.644000 O\n0.119139 0.354524 0.864543 O\n0.880857 0.645470 0.135457 O\n0.632792 0.367206 0.869132 O\n0.354529 0.119141 0.135457 O\n0.105317 0.894681 0.876631 O\n0.894681 0.105317 0.123368 O\n0.645473 0.880859 0.864543 O\n0.602109 0.397889 0.357713 O\n0.367207 0.632791 0.130868 O\n",
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"elements": [
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],
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"density": 4.869901313433991,
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"volume": 283.5693537285276,
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"formula_full": "Mo6 O16",
"formula_reduced": "Mo3O8",
"formula_anonymous": "A3B8",
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"spacegroup": 12
}
]
}