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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=60",
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"results": [
{
"id": "jvasp-7139",
"created_at": "2022-09-04T14:38:33.531039Z",
"updated_at": "2022-09-04T14:38:33.531071Z",
"structure_string": "H1 Pb1 I3\n1.0\n7.205114 1.791171 -1.098955\n2.166138 7.223698 1.831192\n-2.286832 2.702577 5.242301\nH Pb I\n1 1 3\ndirect\n0.112530 0.090564 0.112456 H\n0.349357 0.566705 0.219944 Pb\n0.311190 0.660512 -0.345147 I\n0.702747 -0.115110 0.768769 I\n0.017440 0.306570 0.724023 I\n",
"nsites": 5,
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"elements": [
"H",
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"I"
],
"chemical_system": "H-I-Pb",
"density": 5.292861690900444,
"density_atomic": 0.02706164255789774,
"volume": 184.76335977399077,
"volume_molar": 22.25341919698988,
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{
"id": "jvasp-116673",
"created_at": "2022-09-04T14:38:32.886735Z",
"updated_at": "2022-09-04T14:38:32.886761Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.695124 -0.071110 0.243455\n0.049759 6.777495 0.127744\n0.088645 -0.076823 6.798069\nMo Pb Se S\n6 1 4 4\ndirect\n0.567356 0.235314 0.422010 Mo\n0.421457 0.554078 0.242030 Mo\n0.235742 0.413384 0.569297 Mo\n0.436838 0.760401 0.583171 Mo\n0.576477 0.434621 0.765622 Mo\n0.768689 0.578391 0.436113 Mo\n-0.005789 0.049748 0.958264 Pb\n0.630981 0.877433 0.248481 Se\n0.240648 0.617504 0.892977 Se\n0.242621 0.221556 0.251483 Se\n0.758268 0.759694 0.760840 Se\n0.132329 0.722564 0.396798 S\n0.386046 0.121731 0.734477 S\n0.738270 0.386111 0.125880 S\n0.870058 0.267479 0.612562 S\n",
"nsites": 15,
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"elements": [
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"S"
],
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"density_atomic": 0.048636226095378994,
"volume": 308.41208712583835,
"volume_molar": 12.38200667171455,
"formula_full": "Mo6 Pb1 Se4 S4",
"formula_reduced": "Mo6Pb(SeS)4",
"formula_anonymous": "AB4C4D6",
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"spacegroup": 1
},
{
"id": "jvasp-119420",
"created_at": "2022-09-04T14:38:33.011693Z",
"updated_at": "2022-09-04T14:38:33.011727Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.890890 -0.039085 -0.494761\n-1.621716 5.485941 -0.038455\n0.046966 -0.034872 8.546038\nLi Mn Co O\n8 2 4 14\ndirect\n0.429728 0.362478 0.852671 Li\n0.720160 0.929628 0.427511 Li\n0.852760 0.216438 0.705183 Li\n0.145637 0.774454 0.293134 Li\n0.277026 0.078054 0.561574 Li\n0.559641 0.635070 0.154482 Li\n0.007668 0.499321 0.004783 Li\n0.145056 0.289815 0.293256 Li\n0.000230 0.001343 0.001304 Mn\n0.574718 0.149003 0.149910 Mn\n0.429233 0.858262 0.857218 Co\n0.713687 0.426251 0.426915 Co\n0.285260 0.569662 0.569335 Co\n0.857477 0.715026 0.712840 Co\n0.720537 0.700135 0.918293 O\n0.285240 0.296450 0.066462 O\n0.565613 0.870663 0.655275 O\n0.716060 0.162678 0.936600 O\n-0.005667 0.724937 0.509272 O\n0.138730 0.015561 0.793816 O\n0.437396 0.599017 0.371875 O\n0.833062 0.446507 0.216257 O\n0.578596 0.417443 0.632675 O\n0.847148 0.969739 0.196513 O\n0.000286 0.271399 0.501609 O\n0.285050 0.840276 0.065300 O\n0.449479 0.117124 0.348133 O\n0.150194 0.563274 0.777800 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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"O"
],
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"density_atomic": 0.12235023777164496,
"volume": 228.8512103446773,
"volume_molar": 4.9220507206857675,
"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-31138",
"created_at": "2022-09-04T14:38:33.229497Z",
"updated_at": "2022-09-04T14:38:33.229516Z",
"structure_string": "Hf23 Se25\n1.0\n7.927425 -0.005297 -0.002207\n-1.680129 7.837146 0.003852\n-0.060358 -2.297777 15.657755\nHf Se\n23 25\ndirect\n0.282797 0.931763 0.919989 Hf\n0.611005 0.528774 0.044085 Hf\n0.922124 0.130062 0.161247 Hf\n0.371236 0.337535 0.201369 Hf\n0.046611 0.732364 0.077544 Hf\n0.488460 0.933957 0.119622 Hf\n0.124713 0.133243 0.356314 Hf\n0.247219 0.734732 0.278696 Hf\n0.570389 0.334745 0.402051 Hf\n0.331403 0.129639 0.562981 Hf\n0.003572 0.532012 0.439805 Hf\n0.806661 0.534982 0.238352 Hf\n0.765935 0.333551 0.598640 Hf\n0.692530 0.937878 0.317073 Hf\n0.093940 0.941612 0.721581 Hf\n0.405785 0.534098 0.836602 Hf\n0.718481 0.128773 0.964714 Hf\n0.640429 0.730480 0.680520 Hf\n0.849704 0.733990 0.881158 Hf\n0.206930 0.533579 0.640001 Hf\n0.522009 0.132083 0.758415 Hf\n0.438463 0.729298 0.484562 Hf\n0.972336 0.336889 0.794712 Hf\n0.606943 0.000446 0.599405 Se\n0.887483 0.399644 0.078995 Se\n0.317935 0.599303 0.118709 Se\n0.639255 0.202694 0.240854 Se\n0.401175 0.998836 0.400756 Se\n0.081129 0.400910 0.278501 Se\n0.761202 0.798824 0.159154 Se\n0.521915 0.605639 0.322862 Se\n0.841193 0.196851 0.441489 Se\n0.277435 0.393148 0.479537 Se\n0.960863 0.799360 0.361465 Se\n0.557782 0.792413 0.959919 Se\n0.036903 0.197401 0.636661 Se\n0.801222 0.003234 0.800869 Se\n0.480519 0.398973 0.679287 Se\n0.151763 0.799463 0.559355 Se\n0.240297 0.202527 0.843768 Se\n0.919087 0.606176 0.719189 Se\n0.001316 0.003165 0.999725 Se\n0.681333 0.397774 0.880807 Se\n0.358874 0.801071 0.760398 Se\n0.120439 0.596462 0.920536 Se\n0.200790 0.002768 0.198122 Se\n0.722160 0.604479 0.520116 Se\n0.431574 0.199044 0.039470 Se\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Hf-Se",
"density": 10.378058483893716,
"density_atomic": 0.049346553012149026,
"volume": 972.7123186939216,
"volume_molar": 12.203771879501614,
"formula_full": "Hf23 Se25",
"formula_reduced": "Hf23Se25",
"formula_anonymous": "A23B25",
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"spacegroup": 1
},
{
"id": "jvasp-118398",
"created_at": "2022-09-04T14:38:33.299561Z",
"updated_at": "2022-09-04T14:38:33.299597Z",
"structure_string": "H3 Cl1\n1.0\n3.533189 -0.138598 0.557170\n3.114816 -3.694462 0.190403\n0.900321 -2.831136 -3.916510\nH Cl\n3 1\ndirect\n0.858118 0.194577 0.712816 H\n0.434446 0.313690 0.955092 H\n0.647578 0.041853 0.080414 H\n0.104847 0.158118 0.504862 Cl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cl-H",
"density": 1.324108700870486,
"density_atomic": 0.08289634102754265,
"volume": 48.25303445746759,
"volume_molar": 7.2646641400000025,
"formula_full": "H3 Cl1",
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"formula_anonymous": "AB3",
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"spacegroup": 1
},
{
"id": "jvasp-31195",
"created_at": "2022-09-04T14:38:34.586055Z",
"updated_at": "2022-09-04T14:38:34.586069Z",
"structure_string": "Li7 Bi1 O6\n1.0\n5.479967 -0.014795 0.006814\n2.675084 4.836763 0.017122\n2.577824 1.631726 5.169717\nLi Bi O\n7 1 6\ndirect\n0.108222 0.743136 0.617958 Li\n0.477249 0.148668 0.610674 Li\n0.369491 0.331995 0.972635 Li\n0.608511 0.631586 0.072568 Li\n0.501265 0.897809 0.374797 Li\n0.916125 0.233641 0.353170 Li\n0.807684 0.493772 0.619209 Li\n0.008488 0.978605 0.005447 Bi\n0.102133 0.371646 0.778176 O\n0.242663 0.916667 0.246054 O\n0.618774 0.225320 0.236668 O\n0.401278 0.750150 0.757888 O\n0.779170 0.101722 0.729587 O\n0.868939 0.620294 0.247166 O\n",
"nsites": 14,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 4.284806384175757,
"density_atomic": 0.10217445919881603,
"volume": 137.0205441729632,
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"formula_full": "Li7 Bi1 O6",
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"formula_anonymous": "AB6C7",
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"spacegroup": 1
},
{
"id": "jvasp-30680",
"created_at": "2022-09-04T14:38:34.697974Z",
"updated_at": "2022-09-04T14:38:34.698000Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.381772 0.095982 -0.098386\n2.559569 8.391226 -1.108630\n-2.166325 -0.863741 8.871847\nMg Sn O\n4 4 8\ndirect\n0.500290 -0.006223 0.240693 Mg\n0.790065 -0.006176 0.936319 Mg\n0.201137 0.622221 0.054253 Mg\n0.080019 0.277445 0.957666 Mg\n0.620876 0.206185 0.601410 Sn\n-0.002418 0.427742 0.322312 Sn\n0.475621 0.615033 0.749389 Sn\n0.343314 0.788231 0.448303 Sn\n0.737960 0.954527 0.486911 O\n0.549374 0.181562 0.823609 O\n0.716361 0.520454 -0.048170 O\n0.168124 0.199158 0.370178 O\n0.307106 0.062263 0.039979 O\n0.406751 0.410439 0.161703 O\n0.129677 0.832736 0.219355 O\n-0.055999 0.753739 0.861704 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-O-Sn",
"density": 4.744771498593226,
"density_atomic": 0.06530612294216573,
"volume": 244.99999814978142,
"volume_molar": 9.221402969110772,
"formula_full": "Mg4 Sn4 O8",
"formula_reduced": "MgSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 1
},
{
"id": "jvasp-59167",
"created_at": "2022-09-04T14:38:33.843156Z",
"updated_at": "2022-09-04T14:38:33.843183Z",
"structure_string": "Li2 Co2 P4 O14\n1.0\n4.932206 -0.065210 -0.053660\n0.235315 6.573497 0.067392\n0.324892 3.059749 7.633081\nLi Co P O\n2 2 4 14\ndirect\n0.278540 0.824101 0.004800 Li\n0.803907 0.090636 0.457536 Li\n0.757187 0.799437 0.269799 Co\n0.243371 0.224748 0.722474 Co\n0.276108 0.463615 0.311587 P\n0.714998 0.555426 0.678164 P\n0.244568 0.120762 0.166070 P\n0.765040 0.883415 0.839265 P\n0.672445 0.851922 0.025880 O\n0.589789 0.050052 0.696413 O\n0.898194 0.354675 0.747523 O\n0.443730 0.964083 0.299503 O\n0.824038 0.745907 0.512518 O\n0.289426 0.131910 0.981355 O\n0.068129 0.919865 0.800274 O\n0.153069 0.280280 0.470468 O\n0.098206 0.671135 0.228879 O\n0.705733 0.646344 0.834240 O\n0.945336 0.071623 0.229963 O\n0.290286 0.366586 0.156654 O\n0.571030 0.519523 0.331103 O\n0.421644 0.499322 0.660047 O\n",
"nsites": 22,
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"density_atomic": 0.08919406832546982,
"volume": 246.65317338953344,
"volume_molar": 6.751727859329349,
"formula_full": "Li2 Co2 P4 O14",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-44637",
"created_at": "2022-09-04T14:38:34.029176Z",
"updated_at": "2022-09-04T14:38:34.029202Z",
"structure_string": "Li3 Fe5 O12\n1.0\n4.803514 -0.009052 -0.011927\n-0.057308 5.143337 0.002205\n-0.020870 -0.602501 7.040238\nLi Fe O\n3 5 12\ndirect\n0.500969 0.063640 0.720411 Li\n0.498733 0.060477 0.210070 Li\n0.001362 0.578575 0.213969 Li\n0.512982 0.473673 0.011582 Fe\n0.499334 0.476772 0.499572 Fe\n0.001759 0.606943 0.702640 Fe\n-0.003039 0.993459 0.015826 Fe\n0.990637 0.003706 0.498567 Fe\n0.689862 0.781543 0.077306 O\n0.299584 0.777805 0.588653 O\n0.830594 0.649560 0.462372 O\n0.172623 0.646716 0.936571 O\n0.371520 0.471306 0.263036 O\n0.668056 0.153208 0.451586 O\n0.813148 0.286655 0.086096 O\n0.178442 0.302088 0.593959 O\n0.872736 0.944194 0.760548 O\n0.315015 0.159316 0.953781 O\n0.662248 0.456863 0.760120 O\n0.123421 0.972712 0.263726 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.6973858969956,
"density_atomic": 0.11498363178631611,
"volume": 173.93780044422067,
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"formula_full": "Li3 Fe5 O12",
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"formula_anonymous": "A3B5C12",
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"spacegroup": 1
},
{
"id": "jvasp-44791",
"created_at": "2022-09-04T14:38:34.251596Z",
"updated_at": "2022-09-04T14:38:34.251619Z",
"structure_string": "Sc6 N2 O5\n1.0\n5.441307 0.000001 -0.004168\n-0.916799 5.368191 -0.000763\n-0.935271 -1.101370 5.254194\nSc N O\n6 2 5\ndirect\n0.153214 0.573077 0.275377 Sc\n0.718823 0.852926 0.432134 Sc\n0.434069 0.726442 0.859654 Sc\n0.562900 0.270465 0.148144 Sc\n0.277608 0.141941 0.556530 Sc\n0.853089 0.436071 0.724346 Sc\n0.373835 0.921963 0.223522 N\n0.501541 0.499377 0.500978 N\n0.076986 0.772707 0.624784 O\n0.776161 0.623066 0.076826 O\n0.223197 0.375874 0.919954 O\n0.921159 0.225755 0.379511 O\n0.627418 0.080332 0.778238 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "N-O-Sc",
"density": 4.087856013245885,
"density_atomic": 0.08472081363989709,
"volume": 153.4451741133655,
"volume_molar": 7.108218749641502,
"formula_full": "Sc6 N2 O5",
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"formula_anonymous": "A2B5C6",
"energy_above_hull": 3.351598115384615,
"spacegroup": 1
},
{
"id": "jvasp-119097",
"created_at": "2022-09-04T14:38:34.387714Z",
"updated_at": "2022-09-04T14:38:34.387747Z",
"structure_string": "K6 Mo6 Se8 C6 N4\n1.0\n9.120568 0.045201 -2.396244\n-5.415364 7.338981 -2.396244\n-0.022681 -0.045201 9.430071\nK Mo Se C N\n6 6 8 6 4\ndirect\n0.871759 0.780881 0.652641 K\n0.128241 0.219119 0.347360 K\n0.780882 0.128241 0.909124 K\n0.219119 0.871759 0.090877 K\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.343073 0.554191 0.897264 Mo\n0.656927 0.445809 0.102737 Mo\n0.445810 0.343073 0.788882 Mo\n0.292319 0.292319 0.000000 Mo\n0.707681 0.707681 0.000001 Mo\n0.554191 0.656927 0.211119 Mo\n0.896342 0.789549 0.301990 Se\n0.210451 0.512440 0.106792 Se\n0.789549 0.487559 0.893209 Se\n0.405649 0.103659 0.893209 Se\n0.103659 0.210451 0.698011 Se\n0.594351 0.896341 0.106792 Se\n0.512441 0.405649 0.301990 Se\n0.607210 0.837529 0.444740 Se\n0.162471 0.607210 0.769680 C\n0.837530 0.392790 0.230321 C\n0.392790 0.162471 0.555261 C\n0.066115 0.066115 0.000000 C\n0.933885 0.933884 0.000001 C\n0.487560 0.594351 0.698011 C\n0.936813 0.366954 0.303768 N\n0.633047 0.936813 0.569861 N\n0.366954 0.063187 0.430141 N\n0.063187 0.633046 0.696233 N\n",
"nsites": 30,
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"elements": [
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"Mo",
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],
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"density_atomic": 0.04750250621081901,
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"volume_molar": 12.677522178037036,
"formula_full": "K6 Mo6 Se8 C6 N4",
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},
{
"id": "jvasp-119509",
"created_at": "2022-09-04T14:38:34.508645Z",
"updated_at": "2022-09-04T14:38:34.508675Z",
"structure_string": "Ba2 Cu1 Ag3 Sn2 S8\n1.0\n6.341872 -0.054008 1.089640\n2.205048 5.945294 1.049271\n-0.096324 -0.097562 10.610822\nBa Cu Ag Sn S\n2 1 3 2 8\ndirect\n0.995027 0.000600 0.001222 Ba\n0.506167 0.501041 0.497758 Ba\n0.923149 0.884201 0.414841 Cu\n0.583558 0.593004 0.093141 Ag\n0.092263 0.092918 0.587596 Ag\n0.403874 0.406747 0.906456 Ag\n0.756593 0.750540 0.746893 Sn\n0.241245 0.253619 0.252103 Sn\n0.756987 0.368776 0.765731 S\n0.224231 0.874800 0.276821 S\n0.537283 0.927703 0.936528 S\n0.040627 0.441138 0.440622 S\n0.626240 0.241596 0.234936 S\n0.139805 0.746636 0.733830 S\n0.065859 0.460504 0.062685 S\n0.607099 0.956174 0.548833 S\n",
"nsites": 16,
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"elements": [
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"Ag",
"Sn",
"S"
],
"chemical_system": "Ag-Ba-Cu-S-Sn",
"density": 4.769501724735845,
"density_atomic": 0.03976326361564373,
"volume": 402.3814582891846,
"volume_molar": 15.144986131447114,
"formula_full": "Ba2 Cu1 Ag3 Sn2 S8",
"formula_reduced": "Ba2CuAg3(SnS4)2",
"formula_anonymous": "AB2C2D3E8",
"energy_above_hull": 1.0583785981250002,
"spacegroup": 1
}
]
}