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{
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"results": [
{
"id": "jvasp-46292",
"created_at": "2022-09-04T14:38:11.876647Z",
"updated_at": "2022-09-04T14:38:11.876677Z",
"structure_string": "Li2 Mn2 B2 O6\n1.0\n5.161043 -0.003019 -0.028621\n-2.539287 4.535444 0.015874\n-2.391102 -1.364656 5.267420\nLi Mn B O\n2 2 2 6\ndirect\n0.445351 0.376928 0.680356 Li\n0.554647 0.623070 0.319644 Li\n0.160716 0.747990 0.763994 Mn\n0.839282 0.252008 0.236006 Mn\n0.813763 0.075102 0.739883 B\n0.186235 0.924896 0.260116 B\n0.047997 0.311501 0.686783 O\n0.620447 0.127054 0.821647 O\n0.759997 0.787578 0.702415 O\n0.240001 0.212420 0.297584 O\n0.379551 0.872944 0.178353 O\n0.952001 0.688497 0.313216 O\n",
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],
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"volume": 122.95974357976299,
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"formula_full": "Li2 Mn2 B2 O6",
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{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
"nsites": 24,
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"elements": [
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"H",
"N",
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],
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"density_atomic": 0.08210536102352524,
"volume": 292.3073438910207,
"volume_molar": 7.3346498753893865,
"formula_full": "Cu4 H12 N4 Cl4",
"formula_reduced": "CuH3NCl",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.2448696279166667,
"spacegroup": 199
},
{
"id": "jvasp-28952",
"created_at": "2022-09-04T14:38:12.923214Z",
"updated_at": "2022-09-04T14:38:12.923223Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.383636 0.000002 -0.000015\n-1.691817 2.930317 0.000077\n-0.000094 0.000804 35.929779\nTe Mo W Se\n2 2 2 6\ndirect\n0.666636 0.333355 0.417145 Te\n0.666608 0.333277 0.522007 Te\n0.333432 0.666487 0.094163 Mo\n0.333290 0.666651 0.469578 Mo\n0.666760 0.333325 0.276314 W\n0.666520 0.333536 0.662862 W\n0.333427 0.666653 0.322606 Se\n0.333170 0.666827 0.709079 Se\n0.666775 0.333183 0.048162 Se\n0.666757 0.333120 0.140217 Se\n0.333428 0.666675 0.230047 Se\n0.333199 0.666906 0.616565 Se\n",
"nsites": 12,
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"elements": [
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"W",
"Se"
],
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"density": 6.0060276317397,
"density_atomic": 0.033684360803978394,
"volume": 356.248410644702,
"volume_molar": 17.87815062023898,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.4448572944444447,
"spacegroup": 156
},
{
"id": "jvasp-29170",
"created_at": "2022-09-04T14:38:13.484130Z",
"updated_at": "2022-09-04T14:38:13.484155Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292715 0.000000 0.000000\n-1.646357 2.852108 -0.003825\n0.000000 -0.041987 31.362417\nMo W Se S\n2 2 6 2\ndirect\n0.338669 0.677338 0.064362 Mo\n0.323379 0.646759 0.479645 Mo\n0.666324 0.332649 0.275823 W\n0.671640 0.343281 0.683089 W\n0.333960 0.667924 0.329869 Se\n0.339311 0.678626 0.737093 Se\n0.671734 0.343470 0.010667 Se\n0.672290 0.344585 0.118123 Se\n0.332075 0.664153 0.221764 Se\n0.337174 0.674351 0.629031 Se\n0.655805 0.311610 0.430691 S\n0.657625 0.315251 0.528594 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-W",
"density": 6.187354312681937,
"density_atomic": 0.040742942584180056,
"volume": 294.52953662358794,
"volume_molar": 14.780819396040181,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
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"spacegroup": 8
},
{
"id": "jvasp-24307",
"created_at": "2022-09-04T14:38:06.237428Z",
"updated_at": "2022-09-04T14:38:06.237455Z",
"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
"nsites": 24,
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"elements": [
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"Cl",
"O"
],
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"density": 5.02074385746874,
"density_atomic": 0.054509510929976364,
"volume": 440.29013635493294,
"volume_molar": 11.047871568204165,
"formula_full": "Sb4 Te4 Cl4 O12",
"formula_reduced": "SbTeClO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.6218114056944448,
"spacegroup": 62
},
{
"id": "jvasp-34683",
"created_at": "2022-09-04T14:38:12.725511Z",
"updated_at": "2022-09-04T14:38:12.725538Z",
"structure_string": "K2 Sm2 Pd2 O6\n1.0\n3.933072 0.000000 0.000000\n-1.966536 6.387529 -1.662655\n0.000000 0.003629 7.361581\nK Sm Pd O\n2 2 2 6\ndirect\n0.355626 0.711252 0.436078 K\n0.644373 0.288748 0.563922 K\n0.350334 0.700671 0.922331 Sm\n0.649665 0.299329 0.077670 Sm\n0.006891 0.013782 0.770961 Pd\n0.993108 0.986219 0.229040 Pd\n0.830094 0.660191 0.133613 O\n0.847027 0.694056 0.722111 O\n0.169904 0.339809 0.866387 O\n0.493714 0.987430 0.190295 O\n0.506285 0.012571 0.809705 O\n0.152972 0.305944 0.277890 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.17433217185833,
"density_atomic": 0.06487683360295383,
"volume": 184.9658704590916,
"volume_molar": 9.282420897504796,
"formula_full": "K2 Sm2 Pd2 O6",
"formula_reduced": "KSmPdO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.3931871791666666,
"spacegroup": 12
},
{
"id": "jvasp-29028",
"created_at": "2022-09-04T14:36:50.579492Z",
"updated_at": "2022-09-04T14:36:50.579518Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.510080 0.000000 0.000000\n-1.755040 3.039859 0.000005\n0.000000 0.000067 39.367936\nTe Mo W Se\n6 2 2 2\ndirect\n0.333357 0.666715 0.704070 Te\n0.666644 0.333286 0.047578 Te\n0.666645 0.333290 0.422993 Te\n0.666645 0.333288 0.140570 Te\n0.666641 0.333281 0.516216 Te\n0.333356 0.666712 0.610797 Te\n0.333312 0.666624 0.093937 Mo\n0.333309 0.666617 0.469627 Mo\n0.666694 0.333388 0.281801 W\n0.666691 0.333382 0.657570 W\n0.333356 0.666712 0.323004 Se\n0.333355 0.666710 0.240587 Se\n",
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],
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"density": 5.862739196679491,
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"volume": 420.06171454598325,
"volume_molar": 21.080589774023753,
"formula_full": "Te6 Mo2 W2 Se2",
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"energy_above_hull": 3.308247094444445,
"spacegroup": 156
},
{
"id": "jvasp-9995",
"created_at": "2022-09-04T14:36:51.612018Z",
"updated_at": "2022-09-04T14:36:51.612037Z",
"structure_string": "Ba2 Na2 B2 O6\n1.0\n5.528362 0.002760 0.755211\n2.684356 4.832911 0.755211\n0.013624 0.008022 6.169039\nBa Na B O\n2 2 2 6\ndirect\n0.833867 0.833866 0.242816 Ba\n0.166133 0.166133 0.757184 Ba\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.832006 0.832006 0.751375 B\n0.167994 0.167994 0.248625 B\n0.888635 0.316331 0.210560 O\n0.683668 0.111364 0.789440 O\n0.111365 0.683668 0.789440 O\n0.316332 0.888635 0.210560 O\n0.701687 0.701687 0.680635 O\n0.298313 0.298313 0.319365 O\n",
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],
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"formula_full": "Ba2 Na2 B2 O6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 12
},
{
"id": "jvasp-28647",
"created_at": "2022-09-04T14:36:45.686795Z",
"updated_at": "2022-09-04T14:36:45.686815Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224996 -0.000012 0.000003\n-1.612508 2.792911 -0.000021\n0.000033 -0.000263 34.073212\nMo W Se S\n2 2 2 6\ndirect\n0.333322 0.666640 0.093392 Mo\n0.333331 0.666655 0.472004 Mo\n0.666666 0.333337 0.282673 W\n0.666682 0.333370 0.654844 W\n0.333339 0.666685 0.333193 Se\n0.333325 0.666652 0.232156 Se\n0.333336 0.666677 0.700721 S\n0.666643 0.333284 0.047767 S\n0.666665 0.333320 0.426325 S\n0.666669 0.333331 0.139075 S\n0.666666 0.333329 0.517666 S\n0.333361 0.666725 0.608933 S\n",
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"volume_molar": 15.401679280533394,
"formula_full": "Mo2 W2 Se2 S6",
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"spacegroup": 156
},
{
"id": "jvasp-28646",
"created_at": "2022-09-04T14:36:51.314249Z",
"updated_at": "2022-09-04T14:36:51.314272Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292791 0.000000 0.000000\n-1.646395 2.851642 -0.000003\n0.000000 -0.000622 35.007578\nMo W Se S\n2 2 6 2\ndirect\n0.333300 0.666603 0.096729 Mo\n0.333330 0.666662 0.468725 Mo\n0.666654 0.333310 0.279312 W\n0.666711 0.333423 0.658149 W\n0.333322 0.666647 0.327743 Se\n0.333387 0.666778 0.706523 Se\n0.666663 0.333327 0.420578 Se\n0.666665 0.333331 0.516873 Se\n0.333316 0.666635 0.230892 Se\n0.333369 0.666742 0.609711 Se\n0.666633 0.333267 0.052914 S\n0.666638 0.333276 0.140598 S\n",
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"formula_full": "Mo2 W2 Se6 S2",
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{
"id": "jvasp-10563",
"created_at": "2022-09-04T14:36:50.958351Z",
"updated_at": "2022-09-04T14:36:50.958373Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n0.000000 8.984213 -0.068332\n4.224207 0.000000 0.000000\n0.000000 -4.056343 -10.118002\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.743767 0.750001 0.711921 Rb\n0.256232 0.250000 0.288079 Rb\n0.696548 0.250000 0.166378 Hf\n0.303451 0.750001 0.833622 Hf\n0.072930 0.250000 0.601827 Ag\n0.927070 0.750001 0.398172 Ag\n0.731606 0.250000 0.435178 Te\n0.904100 0.750001 0.135107 Te\n0.453377 0.750001 0.126274 Te\n0.268393 0.750001 0.564822 Te\n0.546623 0.250000 0.873726 Te\n0.095900 0.250000 0.864892 Te\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ag-Hf-Rb-Te",
"density": 6.506817632412674,
"density_atomic": 0.031155808330680802,
"volume": 385.16092641971204,
"volume_molar": 19.329110951262575,
"formula_full": "Rb2 Hf2 Ag2 Te6",
"formula_reduced": "RbHfAgTe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.163795593333334,
"spacegroup": 11
},
{
"id": "jvasp-29152",
"created_at": "2022-09-04T14:37:40.985995Z",
"updated_at": "2022-09-04T14:37:40.986014Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
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"elements": [
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.953134891992532,
"density_atomic": 0.0333877157935327,
"volume": 359.41362608353205,
"volume_molar": 18.036995394475312,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
}
]
}