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{
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"results": [
{
"id": "jvasp-32248",
"created_at": "2022-09-04T14:38:04.570215Z",
"updated_at": "2022-09-04T14:38:04.570229Z",
"structure_string": "Al4 Pd2 Cl16\n1.0\n6.502390 0.000000 -0.670967\n0.000000 7.290048 0.000000\n0.067837 0.000000 12.500959\nAl Pd Cl\n4 2 16\ndirect\n0.342730 0.709812 0.101216 Al\n0.657270 0.209812 0.398784 Al\n0.657271 0.290188 0.898784 Al\n0.342730 0.790188 0.601216 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.343693 0.202253 0.428087 Cl\n0.656308 0.702253 0.071913 Cl\n0.250819 0.993188 0.706451 Cl\n0.749182 0.493188 0.793549 Cl\n0.749182 0.006812 0.293549 Cl\n0.250819 0.506813 0.206451 Cl\n0.239413 0.513363 0.652516 Cl\n0.239412 0.986637 0.152516 Cl\n0.760588 0.486637 0.347484 Cl\n0.343693 0.297747 0.928087 Cl\n0.146001 0.772871 0.445225 Cl\n0.853999 0.272871 0.054774 Cl\n0.853999 0.227129 0.554774 Cl\n0.146001 0.727129 0.945225 Cl\n0.760588 0.013363 0.847484 Cl\n0.656308 0.797747 0.571913 Cl\n",
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"volume": 592.9114660631404,
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"formula_full": "Al4 Pd2 Cl16",
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"spacegroup": 14
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{
"id": "jvasp-53503",
"created_at": "2022-09-04T14:38:08.590890Z",
"updated_at": "2022-09-04T14:38:08.590919Z",
"structure_string": "Al4 Pb2 Se8\n1.0\n6.284386 -0.110308 0.000000\n-3.068368 5.485508 0.000000\n0.000000 0.000000 10.937202\nAl Pb Se\n4 2 8\ndirect\n0.238163 0.759139 0.000000 Al\n0.240862 0.761837 0.500000 Al\n0.759139 0.238163 0.500000 Al\n0.761837 0.240861 0.000000 Al\n0.500000 0.500000 0.250000 Pb\n0.500000 0.500000 0.750000 Pb\n-0.000000 0.500000 0.169121 Se\n0.183974 0.346952 0.500000 Se\n0.500000 -0.000000 0.330879 Se\n0.346952 0.183974 0.000000 Se\n0.653049 0.816026 0.000000 Se\n0.500000 -0.000000 0.669121 Se\n0.816026 0.653048 0.500000 Se\n-0.000000 0.500000 0.830879 Se\n",
"nsites": 14,
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"elements": [
"Al",
"Pb",
"Se"
],
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"density": 5.132824000317443,
"density_atomic": 0.03749964757697479,
"volume": 373.3368419333135,
"volume_molar": 16.05919295011632,
"formula_full": "Al4 Pb2 Se8",
"formula_reduced": "Al2PbSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 66
},
{
"id": "jvasp-12398",
"created_at": "2022-09-04T14:38:09.933428Z",
"updated_at": "2022-09-04T14:38:09.933448Z",
"structure_string": "Al4 Pb2 O8\n1.0\n5.141453 -0.000000 0.000000\n-2.570726 4.637295 -0.000000\n0.000000 -0.000000 8.529847\nAl Pb O\n4 2 8\ndirect\n0.640298 0.344531 0.445820 Al\n0.295768 0.655470 0.554180 Al\n0.640298 0.344531 0.054180 Al\n0.295768 0.655470 0.945820 Al\n0.028029 0.054208 0.250000 Pb\n0.973820 0.945793 0.750000 Pb\n0.538403 0.375574 0.250000 O\n0.162829 0.624427 0.750000 O\n0.354261 0.000000 0.500000 O\n0.354261 0.000000 0.000000 O\n0.000796 0.378463 0.445414 O\n0.622333 0.621538 0.554586 O\n0.622333 0.621538 0.945414 O\n0.000796 0.378463 0.054586 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-O-Pb",
"density": 5.309886974239731,
"density_atomic": 0.06883926108617687,
"volume": 203.37231659814026,
"volume_molar": 8.748119408866321,
"formula_full": "Al4 Pb2 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7736943457142855,
"spacegroup": 40
},
{
"id": "jvasp-32540",
"created_at": "2022-09-04T14:37:58.969195Z",
"updated_at": "2022-09-04T14:37:58.969217Z",
"structure_string": "Al6 Pb10 F38\n1.0\n6.900122 0.000000 2.468583\n3.450061 10.189365 1.234292\n0.017761 0.000000 10.828168\nAl Pb F\n6 10 38\ndirect\n0.666256 0.500000 0.167487 Al\n0.833743 0.832512 0.500000 Al\n0.333743 0.500000 0.832513 Al\n0.750000 0.000000 -0.000000 Al\n0.250000 0.000000 -0.000000 Al\n0.166256 0.167487 0.500000 Al\n0.250000 0.500000 0.500000 Pb\n0.929881 0.298456 0.841781 Pb\n0.750000 0.500000 0.500000 Pb\n0.728337 0.701544 0.841781 Pb\n0.228337 0.841781 0.701544 Pb\n0.070118 0.701544 0.158219 Pb\n0.271663 0.298456 0.158219 Pb\n0.570118 0.158219 0.701544 Pb\n0.429881 0.841781 0.298456 Pb\n0.771662 0.158219 0.298456 Pb\n0.661101 0.000000 0.177798 F\n0.076123 0.821599 0.370412 F\n0.893957 0.500000 0.712085 F\n0.731864 0.821599 0.370412 F\n0.268135 0.178400 0.629588 F\n0.338899 0.000000 0.822202 F\n0.231864 0.370412 0.821600 F\n0.500000 0.000000 -0.000000 F\n0.606042 0.287915 0.500000 F\n0.076656 0.346686 0.500000 F\n0.102277 0.629587 0.821600 F\n0.423343 0.500000 0.653314 F\n0.423877 0.629587 0.178400 F\n0.897723 0.370412 0.178400 F\n0.393957 0.712085 0.500000 F\n0.838899 0.000000 0.822202 F\n0.923876 0.178400 0.629587 F\n0.553464 0.370412 0.178400 F\n0.576123 0.370412 0.821600 F\n0.602277 0.821599 0.629587 F\n0.838899 0.822201 -0.000000 F\n0.161101 0.000000 0.177798 F\n0.946535 0.821599 0.629587 F\n0.755357 0.500000 0.989286 F\n0.397723 0.178400 0.370412 F\n0.923343 0.653314 0.500000 F\n0.338899 0.822201 -0.000000 F\n0.244643 0.500000 0.010714 F\n0.000000 0.000000 0.000000 F\n0.768135 0.629587 0.178400 F\n0.106043 0.500000 0.287915 F\n0.161101 0.177798 -0.000000 F\n0.446536 0.629587 0.821600 F\n0.661101 0.177798 -0.000000 F\n0.255357 0.989285 0.500000 F\n0.576656 0.500000 0.346686 F\n0.053464 0.178400 0.370413 F\n0.744643 0.010714 0.500000 F\n",
"nsites": 54,
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"elements": [
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],
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"density": 6.450960604792528,
"density_atomic": 0.07097245236415059,
"volume": 760.8585895120673,
"volume_molar": 8.48518060091987,
"formula_full": "Al6 Pb10 F38",
"formula_reduced": "Al3Pb5F19",
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"spacegroup": 140
},
{
"id": "jvasp-97436",
"created_at": "2022-09-04T14:38:17.716312Z",
"updated_at": "2022-09-04T14:38:17.716338Z",
"structure_string": "Al6 Pb10 F38\n1.0\n6.851581 0.000671 2.403264\n3.342883 10.074375 1.141066\n-0.019958 -0.000714 10.709258\nAl Pb F\n6 10 38\ndirect\n0.246454 0.997958 0.003637 Al\n0.672967 0.483588 0.168223 Al\n0.837981 0.833513 0.481716 Al\n0.327032 0.516412 0.831778 Al\n0.753545 0.002042 0.996364 Al\n0.162018 0.166487 0.518285 Al\n0.240723 0.536646 0.476414 Pb\n0.558716 0.153356 0.726088 Pb\n0.922402 0.327012 0.844068 Pb\n0.283398 0.275635 0.157121 Pb\n0.441283 0.846644 0.273913 Pb\n0.253025 0.843775 0.672528 Pb\n0.077597 0.672988 0.155932 Pb\n0.716601 0.724365 0.842879 Pb\n0.759277 0.463354 0.523587 Pb\n0.746974 0.156225 0.327472 Pb\n0.858066 0.938747 0.827738 F\n0.217754 0.995161 0.474149 F\n0.621464 0.811727 0.617399 F\n0.876034 0.540160 0.705114 F\n0.000000 0.000000 0.000000 F\n0.418508 0.653403 0.843269 F\n0.930888 0.367616 0.125209 F\n0.928928 0.167846 0.654548 F\n0.141933 0.061253 0.172263 F\n0.309065 0.106750 0.632511 F\n0.690934 0.893250 0.367489 F\n0.591986 0.399165 0.778348 F\n0.378535 0.188272 0.382601 F\n0.500000 -0.000000 -0.000000 F\n0.581491 0.346597 0.156732 F\n0.994876 0.768773 0.594168 F\n0.408013 0.600835 0.221653 F\n0.368210 0.562917 0.656787 F\n0.203997 0.164946 0.939392 F\n0.631789 0.437083 0.343213 F\n0.426178 0.709962 0.458223 F\n0.071072 0.832154 0.345453 F\n0.754896 0.618489 0.196862 F\n0.894899 0.662060 0.431790 F\n0.294213 0.474692 0.005359 F\n0.691573 0.170467 0.933825 F\n0.796002 0.835054 0.060608 F\n0.069111 0.632384 0.874792 F\n0.632188 0.066565 0.162549 F\n0.705787 0.525307 0.994641 F\n0.308426 0.829533 0.066175 F\n0.782245 0.004839 0.525852 F\n0.105100 0.337940 0.568210 F\n0.573821 0.290037 0.541777 F\n0.367811 0.933435 0.837452 F\n0.123965 0.459840 0.294886 F\n0.245104 0.381511 0.803139 F\n0.005123 0.231227 0.405833 F\n",
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"elements": [
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],
"chemical_system": "Al-F-Pb",
"density": 6.6357566603735,
"density_atomic": 0.07300554945701761,
"volume": 739.6697977294558,
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"formula_full": "Al6 Pb10 F38",
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},
{
"id": "jvasp-91233",
"created_at": "2022-09-04T14:35:57.541754Z",
"updated_at": "2022-09-04T14:35:57.541780Z",
"structure_string": "Al8 Pb12 F48\n1.0\n9.513828 0.000000 -0.092295\n0.000000 9.616656 0.000000\n0.006872 0.000000 10.076075\nAl Pb F\n8 12 48\ndirect\n0.688557 0.639385 0.418117 Al\n0.311443 0.360615 0.581884 Al\n0.188557 0.860615 0.918117 Al\n0.811443 0.139385 0.081884 Al\n0.317588 0.650512 0.371529 Al\n0.182412 0.150512 0.128471 Al\n0.682412 0.349488 0.628472 Al\n0.817588 0.849488 0.871529 Al\n0.789336 0.003635 0.496232 Pb\n0.984135 0.379562 0.331358 Pb\n0.210664 0.996366 0.503769 Pb\n0.710665 0.503635 0.003769 Pb\n0.015865 0.620439 0.668643 Pb\n0.484135 0.120439 0.831358 Pb\n0.514447 0.281614 0.285582 Pb\n0.515865 0.879562 0.168643 Pb\n0.485553 0.718387 0.714419 Pb\n0.014447 0.218386 0.785582 Pb\n0.289335 0.496365 0.996232 Pb\n0.985554 0.781614 0.214419 Pb\n0.710840 0.174604 0.694462 F\n0.789161 0.674604 0.805540 F\n0.503157 0.704948 0.407230 F\n0.996843 0.204947 0.092771 F\n0.496843 0.295053 0.592771 F\n0.003157 0.795053 0.907230 F\n0.365854 0.482751 0.450645 F\n0.865854 0.017249 0.950645 F\n0.134146 0.982751 0.049356 F\n0.154635 0.982607 0.788290 F\n0.845365 0.017393 0.211711 F\n0.737092 0.773241 0.301237 F\n0.634146 0.517250 0.549356 F\n0.345364 0.482607 0.711711 F\n0.438115 0.965869 0.655479 F\n0.770451 0.784754 0.034925 F\n0.061884 0.465869 0.844522 F\n0.561885 0.034132 0.344522 F\n0.938116 0.534132 0.155479 F\n0.503515 0.360241 0.053078 F\n0.996486 0.860241 0.446923 F\n0.496485 0.639759 0.946923 F\n0.003514 0.139759 0.553078 F\n0.707394 0.764938 0.551587 F\n0.792606 0.264938 0.948414 F\n0.292606 0.235062 0.448413 F\n0.207394 0.735062 0.051587 F\n0.870224 0.582302 0.437618 F\n0.629777 0.082302 0.062383 F\n0.129776 0.417698 0.562383 F\n0.289161 0.825396 0.305539 F\n0.370223 0.917698 0.937618 F\n0.762908 0.273240 0.198764 F\n0.237092 0.726760 0.801237 F\n0.262908 0.226760 0.698764 F\n0.122168 0.084331 0.284453 F\n0.377832 0.584331 0.215548 F\n0.877832 0.915669 0.715548 F\n0.622168 0.415669 0.784453 F\n0.360502 0.096496 0.161562 F\n0.139498 0.596496 0.338439 F\n0.639498 0.903504 0.838439 F\n0.860502 0.403504 0.661562 F\n0.270451 0.715247 0.534925 F\n0.229549 0.215247 0.965076 F\n0.729549 0.284753 0.465076 F\n0.654636 0.517393 0.288290 F\n0.210839 0.325396 0.194461 F\n",
"nsites": 68,
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"elements": [
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],
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"density": 6.510055829464261,
"density_atomic": 0.07376243946218318,
"volume": 921.8784044535635,
"volume_molar": 8.164237522387603,
"formula_full": "Al8 Pb12 F48",
"formula_reduced": "Al2Pb3F12",
"formula_anonymous": "A2B3C12",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-5353",
"created_at": "2022-09-04T14:36:00.776854Z",
"updated_at": "2022-09-04T14:36:00.776889Z",
"structure_string": "Al2 P2 S8\n1.0\n5.695531 0.000000 0.000000\n0.000000 5.697591 0.000000\n0.000000 0.000000 9.367187\nAl P S\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.212321 0.275747 0.117277 S\n0.212321 0.724252 0.882723 S\n0.787679 0.275747 0.882723 S\n0.787679 0.724252 0.117277 S\n0.774380 0.791612 0.619776 S\n0.774380 0.208388 0.380224 S\n0.225620 0.791612 0.380224 S\n0.225620 0.208388 0.619776 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.034509747665225,
"density_atomic": 0.03947722032332116,
"volume": 303.9727696559983,
"volume_molar": 15.254723383962322,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.160674716666667,
"spacegroup": 16
},
{
"id": "jvasp-99102",
"created_at": "2022-09-04T14:35:42.811067Z",
"updated_at": "2022-09-04T14:35:42.811092Z",
"structure_string": "Al2 P2 S8\n1.0\n6.428969 0.000000 0.000000\n0.000000 6.428969 0.000000\n0.000000 0.000000 7.694969\nAl P S\n2 2 8\ndirect\n0.000000 0.000000 0.584671 Al\n0.000000 0.000000 0.084671 Al\n0.000000 0.500000 0.084665 P\n0.500000 0.000000 0.584665 P\n0.732637 0.238771 0.584666 S\n0.761229 0.267364 0.084666 S\n0.732637 0.761229 0.584666 S\n0.238771 0.732637 0.084666 S\n0.267364 0.761229 0.584666 S\n0.238771 0.267364 0.084666 S\n0.761229 0.732637 0.084666 S\n0.267364 0.238771 0.584666 S\n",
"nsites": 12,
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"density": 1.9444864346832127,
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"volume": 318.04570700987045,
"volume_molar": 15.960966797726323,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
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"spacegroup": 131
},
{
"id": "jvasp-35449",
"created_at": "2022-09-04T14:37:29.857742Z",
"updated_at": "2022-09-04T14:37:29.857763Z",
"structure_string": "Al1 P1 Pt5\n1.0\n3.952265 -0.000000 0.000000\n-0.000000 3.952265 -0.000000\n0.000000 -0.000000 6.899590\nAl P Pt\n1 1 5\ndirect\n0.499999 0.499999 0.000000 Al\n0.000000 0.000000 0.500000 P\n0.000000 0.499999 0.285957 Pt\n0.000000 0.499999 0.714043 Pt\n0.499999 0.000000 0.285957 Pt\n0.499999 0.000000 0.714043 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 7,
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"density": 15.921785822374382,
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"volume": 107.77434618511411,
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"formula_full": "Al1 P1 Pt5",
"formula_reduced": "AlPPt5",
"formula_anonymous": "ABC5",
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},
{
"id": "jvasp-57788",
"created_at": "2022-09-04T14:37:29.195719Z",
"updated_at": "2022-09-04T14:37:29.195745Z",
"structure_string": "Al3 P3 O12\n1.0\n2.479989 -4.295466 0.000000\n2.479989 4.295466 -0.000000\n0.000000 -0.000000 11.021399\nAl P O\n3 3 12\ndirect\n0.462866 -0.000000 0.333333 Al\n-0.000000 0.462866 0.666667 Al\n0.537135 0.537135 0.000000 Al\n0.462299 -0.000000 0.833333 P\n-0.000000 0.462299 0.166667 P\n0.537702 0.537702 0.500000 P\n0.117170 0.701266 0.270753 O\n0.882830 0.584095 0.062581 O\n0.701266 0.117170 0.729247 O\n0.415905 0.298735 0.395914 O\n0.412320 0.262610 0.881452 O\n0.149709 0.737390 0.785216 O\n0.850291 0.587681 0.548119 O\n0.584095 0.882830 0.937419 O\n0.587681 0.850291 0.451882 O\n0.262610 0.412320 0.118549 O\n0.737390 0.149709 0.214784 O\n0.298735 0.415905 0.604086 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Al3 P3 O12",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 152
},
{
"id": "jvasp-113675",
"created_at": "2022-09-04T14:38:48.243572Z",
"updated_at": "2022-09-04T14:38:48.243597Z",
"structure_string": "Al1 P1 O2\n1.0\n2.637345 0.000000 0.000000\n0.000000 2.637345 0.000000\n-0.000000 0.000000 6.612316\nAl P O\n1 1 2\ndirect\n0.500000 0.500000 0.583529 Al\n0.000000 0.000000 0.064968 P\n0.000000 0.000000 0.516279 O\n0.500000 0.500000 0.845226 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 3.2477498612053655,
"density_atomic": 0.08697060698179285,
"volume": 45.992550113366384,
"volume_molar": 6.924340267351158,
"formula_full": "Al1 P1 O2",
"formula_reduced": "AlPO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.015696325,
"spacegroup": 99
},
{
"id": "jvasp-85370",
"created_at": "2022-09-04T14:35:52.524785Z",
"updated_at": "2022-09-04T14:35:52.524821Z",
"structure_string": "Al1 P1 O4\n1.0\n2.716932 0.000000 0.000000\n0.000000 4.267347 0.046188\n0.000000 0.248739 4.260585\nAl P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500001 P\n0.500000 0.212374 0.787696 O\n0.000000 0.681931 0.681857 O\n0.500000 0.787626 0.212306 O\n0.000000 0.318070 0.318144 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Al",
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],
"chemical_system": "Al-O-P",
"density": 4.102133458862561,
"density_atomic": 0.12154016014005191,
"volume": 49.36639867090961,
"volume_molar": 4.954856693508243,
"formula_full": "Al1 P1 O4",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.227758716666667,
"spacegroup": 65
}
]
}