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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=91",
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"results": [
{
"id": "jvasp-29076",
"created_at": "2022-09-04T14:37:34.239780Z",
"updated_at": "2022-09-04T14:37:34.239798Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.473716 0.000000 -0.000000\n-1.736857 3.008309 -0.000015\n-0.000000 -0.000203 38.896837\nTe Mo W S\n6 2 2 2\ndirect\n0.333362 0.666725 0.329521 Te\n0.333353 0.666708 0.704895 Te\n0.666644 0.333287 0.046689 Te\n0.666650 0.333298 0.141252 Te\n0.333355 0.666710 0.234532 Te\n0.333348 0.666698 0.609704 Te\n0.333318 0.666636 0.093826 Mo\n0.666686 0.333372 0.281845 Mo\n0.333312 0.666625 0.469636 W\n0.666686 0.333369 0.657510 W\n0.666642 0.333283 0.431454 S\n0.666649 0.333294 0.507885 S\n",
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{
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"created_at": "2022-09-04T14:38:16.844349Z",
"updated_at": "2022-09-04T14:38:16.844373Z",
"structure_string": "Na4 Sr4 B4 O12\n1.0\n0.000000 5.349423 0.025808\n9.292278 0.000000 0.000000\n0.000000 -1.110934 -5.951061\nNa Sr B O\n4 4 4 12\ndirect\n0.742585 0.758507 0.963884 Na\n0.257415 0.258507 0.536116 Na\n0.257415 0.241493 0.036116 Na\n0.742585 0.741494 0.463884 Na\n0.245881 0.585737 0.216406 Sr\n0.754118 0.085737 0.283594 Sr\n0.754119 0.414263 0.783594 Sr\n0.245882 0.914263 0.716406 Sr\n0.247169 0.580723 0.737991 B\n0.247168 0.919278 0.237991 B\n0.752832 0.080723 0.762009 B\n0.752831 0.419278 0.262009 B\n0.960595 0.157811 0.718322 O\n0.272874 0.060622 0.312223 O\n0.960595 0.342189 0.218322 O\n0.727127 0.939379 0.687776 O\n0.428426 0.855063 0.134055 O\n0.571573 0.355062 0.365945 O\n0.428427 0.644938 0.634055 O\n0.571574 0.144938 0.865944 O\n0.272874 0.439379 0.812223 O\n0.039405 0.657811 0.781677 O\n0.039405 0.842189 0.281677 O\n0.727126 0.560622 0.187777 O\n",
"nsites": 24,
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"density_atomic": 0.08120429778738429,
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"volume_molar": 7.41603698829791,
"formula_full": "Na4 Sr4 B4 O12",
"formula_reduced": "NaSrBO3",
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"spacegroup": 14
},
{
"id": "jvasp-46539",
"created_at": "2022-09-04T14:37:28.505070Z",
"updated_at": "2022-09-04T14:37:28.505098Z",
"structure_string": "Li2 Mn2 Al2 O6\n1.0\n5.511335 0.309004 -0.186845\n-2.456007 4.717121 0.222290\n-2.915521 -1.690574 4.843054\nLi Mn Al O\n2 2 2 6\ndirect\n0.316400 0.076351 0.569447 Li\n0.683599 0.923649 0.430553 Li\n0.666642 0.422030 0.261373 Mn\n0.333357 0.577970 0.738627 Mn\n0.008557 0.756691 0.921138 Al\n-0.008557 0.243309 0.078861 Al\n0.015514 0.757381 0.619481 O\n0.706502 0.426140 0.916138 O\n0.283320 0.071929 0.218714 O\n0.716679 0.928070 0.781286 O\n0.293497 0.573860 0.083862 O\n0.984485 0.242618 0.380519 O\n",
"nsites": 12,
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],
"chemical_system": "Al-Li-Mn-O",
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"density_atomic": 0.0936703400215209,
"volume": 128.10885491867523,
"volume_molar": 6.429079641022339,
"formula_full": "Li2 Mn2 Al2 O6",
"formula_reduced": "LiMnAlO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
},
{
"id": "jvasp-41445",
"created_at": "2022-09-04T14:37:39.177766Z",
"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
"nsites": 12,
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"elements": [
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"density": 7.85860689006601,
"density_atomic": 0.04197022188387764,
"volume": 285.91700165897043,
"volume_molar": 14.348603580562278,
"formula_full": "Tm2 Cu2 Pb2 Se6",
"formula_reduced": "TmCuPbSe3",
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"spacegroup": 12
},
{
"id": "jvasp-29032",
"created_at": "2022-09-04T14:36:54.888859Z",
"updated_at": "2022-09-04T14:36:54.888877Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n3.288161 0.000000 0.000000\n-1.644081 2.846995 0.000023\n0.000000 0.000269 38.677376\nTe Mo W S\n2 2 2 6\ndirect\n0.666734 0.333467 0.419336 Te\n0.666732 0.333463 0.519251 Te\n0.333341 0.666682 0.469252 Mo\n0.666660 0.333320 0.281030 Mo\n0.333309 0.666619 0.093906 W\n0.666699 0.333398 0.658794 W\n0.333247 0.666495 0.320655 S\n0.333305 0.666611 0.698528 S\n0.666706 0.333413 0.054069 S\n0.666706 0.333412 0.133784 S\n0.333247 0.666494 0.241296 S\n0.333309 0.666618 0.618848 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 4.618984168408153,
"density_atomic": 0.03314243896934294,
"volume": 362.0735339092005,
"volume_molar": 18.170481555598652,
"formula_full": "Te2 Mo2 W2 S6",
"formula_reduced": "TeMoWS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-24933",
"created_at": "2022-09-04T14:38:28.580364Z",
"updated_at": "2022-09-04T14:38:28.580410Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n0.000000 7.181971 0.009680\n6.931881 0.000000 0.000000\n0.000000 -1.916795 -8.126761\nIn Te Cl O\n4 4 4 12\ndirect\n0.798126 0.750151 0.678388 In\n0.201875 0.249849 0.321612 In\n0.701875 0.250151 0.321612 In\n0.298126 0.749849 0.678388 In\n0.943464 0.731797 0.291668 Te\n0.556536 0.231797 0.708332 Te\n0.443465 0.768203 0.291667 Te\n0.056536 0.268203 0.708332 Te\n0.111472 0.793053 0.910249 Cl\n0.888528 0.206947 0.089751 Cl\n0.611472 0.706947 0.910249 Cl\n0.388529 0.293053 0.089751 Cl\n0.492395 0.283623 0.472236 O\n0.007605 0.783623 0.527763 O\n0.256611 0.444783 0.685227 O\n0.756611 0.055217 0.685227 O\n0.154855 0.554765 0.310159 O\n0.654855 0.945235 0.310159 O\n0.345146 0.054765 0.689841 O\n0.845146 0.445235 0.689841 O\n0.743390 0.555217 0.314772 O\n0.507605 0.716377 0.527764 O\n0.992395 0.216377 0.472236 O\n0.243390 0.944783 0.314772 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-In-O-Te",
"density": 5.351533565354257,
"density_atomic": 0.05933857220669862,
"volume": 404.45867009403173,
"volume_molar": 10.148779345452757,
"formula_full": "In4 Te4 Cl4 O12",
"formula_reduced": "InTeClO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.2119853840277777,
"spacegroup": 14
},
{
"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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"density": 3.2597261488576432,
"density_atomic": 0.09759291659725769,
"volume": 122.95974357976299,
"volume_molar": 6.170674030423658,
"formula_full": "Li2 Mn2 B2 O6",
"formula_reduced": "LiMnBO3",
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"spacegroup": 2
},
{
"id": "jvasp-28846",
"created_at": "2022-09-04T14:37:01.066775Z",
"updated_at": "2022-09-04T14:37:01.066800Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.387679 0.000001 0.000000\n-1.693839 2.933795 -0.000011\n-0.000003 -0.000148 38.313212\nTe Mo W Se\n2 2 2 6\ndirect\n0.666641 0.333282 0.420479 Te\n0.666648 0.333294 0.518816 Te\n0.333314 0.666628 0.469660 Mo\n0.666683 0.333364 0.281743 Mo\n0.333311 0.666620 0.093939 W\n0.666692 0.333382 0.657558 W\n0.333354 0.666708 0.324978 Se\n0.333368 0.666734 0.700771 Se\n0.666639 0.333278 0.050720 Se\n0.666643 0.333285 0.137357 Se\n0.333349 0.666698 0.238574 Se\n0.333357 0.666714 0.614155 Se\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03151378685094058,
"volume": 380.7857194934934,
"volume_molar": 19.10954335156411,
"formula_full": "Te2 Mo2 W2 Se6",
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"spacegroup": 156
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{
"id": "jvasp-86831",
"created_at": "2022-09-04T14:36:17.440713Z",
"updated_at": "2022-09-04T14:36:17.440735Z",
"structure_string": "Tl2 P2 Au2 Se6\n1.0\n6.457071 0.021304 -3.006107\n-3.881908 5.970305 -0.130952\n0.013797 -0.005308 8.348496\nTl P Au Se\n2 2 2 6\ndirect\n0.943195 0.285592 0.228788 Tl\n0.056804 0.714407 0.771212 Tl\n0.621676 0.030827 0.652504 P\n0.378324 0.969173 0.347497 P\n0.760275 0.760275 -0.000000 Au\n0.239725 0.239725 -0.000000 Au\n0.422825 0.764265 0.187090 Se\n0.518455 0.322601 0.327319 Se\n0.577175 0.235735 0.812910 Se\n0.481545 0.677398 0.672682 Se\n0.004717 0.808864 0.327319 Se\n0.995283 0.191136 0.672681 Se\n",
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"elements": [
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"volume": 322.71179900042677,
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"formula_full": "Tl2 P2 Au2 Se6",
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"spacegroup": 12
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{
"id": "jvasp-99971",
"created_at": "2022-09-04T14:36:35.725268Z",
"updated_at": "2022-09-04T14:36:35.725283Z",
"structure_string": "La1 Mn1 Al1 Ni3\n1.0\n5.293505 -0.000000 -0.000000\n-2.646753 4.584309 0.000000\n0.000000 -0.000000 3.880507\nLa Mn Al Ni\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Al\n0.501202 0.002405 0.500000 Ni\n0.997595 0.498798 0.500000 Ni\n0.501202 0.498798 0.500000 Ni\n",
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"spacegroup": 187
},
{
"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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],
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"density_atomic": 0.08210536102352524,
"volume": 292.3073438910207,
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"formula_full": "Cu4 H12 N4 Cl4",
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"formula_anonymous": "ABCD3",
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"spacegroup": 199
},
{
"id": "jvasp-29194",
"created_at": "2022-09-04T14:37:15.788575Z",
"updated_at": "2022-09-04T14:37:15.788613Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507401 0.000000 0.000000\n-1.753700 3.037494 -0.000001\n0.000000 -0.000040 37.606685\nTe Mo W Se\n6 2 2 2\ndirect\n0.333353 0.666706 0.326067 Te\n0.333323 0.666646 0.709154 Te\n0.666674 0.333349 0.419653 Te\n0.666685 0.333369 0.517640 Te\n0.333365 0.666730 0.228515 Te\n0.333333 0.666667 0.611237 Te\n0.333299 0.666597 0.096737 Mo\n0.666693 0.333386 0.277297 Mo\n0.333346 0.666692 0.468655 W\n0.666660 0.333322 0.660239 W\n0.666638 0.333275 0.053810 Se\n0.666627 0.333253 0.139742 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-Se-Te-W",
"density": 6.146781466764635,
"density_atomic": 0.02995127698568501,
"volume": 400.65069698815546,
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"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
}
]
}