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{
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"results": [
{
"id": "jvasp-46441",
"created_at": "2022-09-04T14:38:28.883846Z",
"updated_at": "2022-09-04T14:38:28.883880Z",
"structure_string": "Li4 Cr1 Fe3 O8\n1.0\n1.436126 0.829144 4.754447\n5.742559 0.000515 0.000480\n-2.870832 4.972416 -0.000001\nLi Cr Fe O\n4 1 3 8\ndirect\n0.001535 0.998768 0.499383 Li\n0.998465 0.001232 0.000615 Li\n0.000000 0.500000 0.498846 Li\n0.000000 0.500000 0.001153 Li\n0.500000 0.500000 0.249999 Cr\n0.500000 0.000001 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.274904 0.241671 0.620834 O\n0.726191 0.257525 0.878042 O\n0.274598 0.240912 0.120456 O\n0.726192 0.257524 0.379483 O\n0.273809 0.742476 0.621958 O\n0.725097 0.758329 0.879164 O\n0.273809 0.742476 0.120515 O\n0.725403 0.759088 0.379543 O\n",
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"formula_full": "Li4 Cr1 Fe3 O8",
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"formula_anonymous": "AB3C4D8",
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{
"id": "jvasp-79930",
"created_at": "2022-09-04T14:36:52.674160Z",
"updated_at": "2022-09-04T14:36:52.674173Z",
"structure_string": "Be3 Ni1\n1.0\n-1.576876 1.576876 3.412478\n1.576876 -1.576876 3.412478\n1.576876 1.576876 -3.412478\nBe Ni\n3 1\ndirect\n0.750002 0.250000 0.500002 Be\n0.250000 0.750002 0.500002 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"formula_full": "Be3 Ni1",
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},
{
"id": "jvasp-42630",
"created_at": "2022-09-04T14:35:59.440096Z",
"updated_at": "2022-09-04T14:35:59.440129Z",
"structure_string": "Li6 Mn6 O12\n1.0\n0.000000 5.760328 -0.001001\n4.136673 0.000000 0.000000\n0.000000 -0.001241 -8.547695\nLi Mn O\n6 6 12\ndirect\n0.867108 0.000000 0.910834 Li\n0.867125 0.000000 0.589167 Li\n0.380229 0.000000 0.249999 Li\n0.621691 0.500000 0.749987 Li\n0.133410 0.500000 0.413544 Li\n0.133418 0.500000 0.086493 Li\n0.635020 0.500000 0.073889 Mn\n0.635035 0.500000 0.426072 Mn\n0.097598 0.500000 0.750027 Mn\n0.904618 0.000000 0.250006 Mn\n0.363526 0.000000 0.919918 Mn\n0.363523 0.000000 0.580087 Mn\n0.360564 0.500000 0.914652 O\n0.582038 0.000000 0.750012 O\n0.629971 0.000000 0.422398 O\n0.629925 0.000000 0.077591 O\n0.121605 0.000000 0.749986 O\n0.135840 0.000000 0.418434 O\n0.135814 0.000000 0.081565 O\n0.867944 0.500000 0.912850 O\n0.880154 0.500000 0.250033 O\n0.867984 0.500000 0.587168 O\n0.425194 0.500000 0.249998 O\n0.360671 0.500000 0.585295 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.59214958395066,
"density_atomic": 0.1178321517503225,
"volume": 203.67955302092932,
"volume_molar": 5.110778909274665,
"formula_full": "Li6 Mn6 O12",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 25
},
{
"id": "jvasp-62882",
"created_at": "2022-09-04T14:36:18.950222Z",
"updated_at": "2022-09-04T14:36:18.950248Z",
"structure_string": "Ni16 B12\n1.0\n3.001642 0.000000 0.000000\n0.000000 6.604612 0.000000\n0.000000 0.000000 11.987444\nNi B\n16 12\ndirect\n0.750000 0.003993 0.149708 Ni\n0.750000 0.673357 0.875828 Ni\n0.250000 0.173357 0.624171 Ni\n0.750000 0.826643 0.375829 Ni\n0.750000 0.884214 0.699757 Ni\n0.250000 0.384214 0.800243 Ni\n0.250000 0.115785 0.300243 Ni\n0.750000 0.615785 0.199757 Ni\n0.250000 0.326643 0.124171 Ni\n0.250000 0.751373 0.550023 Ni\n0.250000 0.748626 0.050024 Ni\n0.750000 0.248626 0.449976 Ni\n0.750000 0.496007 0.649707 Ni\n0.250000 0.996006 0.850292 Ni\n0.250000 0.503993 0.350292 Ni\n0.750000 0.251374 0.949976 Ni\n0.250000 0.812483 0.243149 B\n0.750000 0.312483 0.256851 B\n0.750000 0.978609 0.537585 B\n0.250000 0.478609 0.962414 B\n0.250000 0.021391 0.462414 B\n0.250000 0.440148 0.524228 B\n0.750000 0.940148 0.975771 B\n0.250000 0.059852 0.024228 B\n0.750000 0.559852 0.475771 B\n0.250000 0.687517 0.743149 B\n0.750000 0.521391 0.037586 B\n0.750000 0.187517 0.756851 B\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Ni",
"density": 7.468329586220452,
"density_atomic": 0.11782168710684633,
"volume": 237.6472505830634,
"volume_molar": 5.111232836564999,
"formula_full": "Ni16 B12",
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"formula_anonymous": "A3B4",
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"spacegroup": 62
},
{
"id": "jvasp-119386",
"created_at": "2022-09-04T14:38:52.638212Z",
"updated_at": "2022-09-04T14:38:52.638236Z",
"structure_string": "Li5 Mn2 Ni5 O12\n1.0\n4.993132 0.014220 0.454945\n-2.623052 4.248666 0.454945\n-0.007866 -0.014149 9.582469\nLi Mn Ni O\n5 2 5 12\ndirect\n0.830625 0.666326 0.255522 Li\n0.673823 0.834399 0.742960 Li\n0.333674 0.169375 0.744477 Li\n0.165601 0.326177 0.257039 Li\n0.084733 0.915268 0.500000 Li\n0.746850 0.253149 0.500000 Mn\n0.250160 0.749841 -0.000001 Mn\n0.581558 0.418442 -0.000001 Ni\n0.487373 0.995378 0.256677 Ni\n0.419442 0.580559 0.500000 Ni\n0.916017 0.083983 -0.000000 Ni\n0.004623 0.512627 0.743322 Ni\n0.215455 0.024106 0.118930 O\n0.033494 0.232873 0.618427 O\n0.767127 0.966506 0.381573 O\n0.878142 0.383796 0.115010 O\n0.616204 0.121858 0.884989 O\n0.707453 0.524724 0.617151 O\n0.475276 0.292547 0.382848 O\n0.528112 0.709451 0.114933 O\n0.290549 0.471889 0.885066 O\n0.401716 0.883903 0.617459 O\n0.116098 0.598285 0.382540 O\n0.975893 0.784545 0.881069 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 5.135881502205599,
"density_atomic": 0.11781712013130109,
"volume": 203.70553934142373,
"volume_molar": 5.11143096460738,
"formula_full": "Li5 Mn2 Ni5 O12",
"formula_reduced": "Li5Mn2Ni5O12",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 2.385633686781609,
"spacegroup": 5
},
{
"id": "jvasp-36359",
"created_at": "2022-09-04T14:37:13.403145Z",
"updated_at": "2022-09-04T14:37:13.403172Z",
"structure_string": "Ni1 C1\n1.0\n2.039905 2.039905 -0.000000\n2.039905 -0.000000 -2.039905\n0.000000 2.039905 -2.039905\nNi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.499999 0.499999 0.499999 C\n",
"nsites": 2,
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"elements": [
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"C"
],
"chemical_system": "C-Ni",
"density": 6.9156638109572475,
"density_atomic": 0.11780674934781696,
"volume": 16.976955998464287,
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"formula_full": "Ni1 C1",
"formula_reduced": "NiC",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-112178",
"created_at": "2022-09-04T14:38:44.569191Z",
"updated_at": "2022-09-04T14:38:44.569211Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.673809 0.030261 0.030001\n1.745384 4.674632 1.425099\n-0.014356 0.069588 9.441327\nCd H C O\n1 8 6 4\ndirect\n0.889674 0.511382 0.199720 Cd\n0.657785 0.976213 0.617152 H\n0.209611 0.000451 0.544405 H\n0.893897 0.454940 0.562477 H\n0.992489 0.549763 0.804310 H\n0.129328 0.040639 0.782198 H\n0.691140 0.050551 0.856221 H\n0.411674 0.489406 0.592815 H\n0.521227 0.564321 0.844876 H\n0.138940 0.031189 0.006489 C\n0.920535 0.142288 0.852433 C\n0.764094 0.468295 0.784826 C\n0.645954 -0.009326 0.393871 C\n0.524275 0.886556 0.547877 C\n0.645828 0.561007 0.617413 C\n0.287617 0.752100 0.060445 O\n0.873254 0.819790 0.333938 O\n0.522834 0.269332 0.338151 O\n0.192781 0.199309 0.069481 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.641222754231441,
"density_atomic": 0.11780417252023936,
"volume": 161.2846098191955,
"volume_molar": 5.111992751330913,
"formula_full": "Cd1 H8 C6 O4",
"formula_reduced": "CdH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.253957039473684,
"spacegroup": 1
},
{
"id": "jvasp-112049",
"created_at": "2022-09-04T14:38:43.295719Z",
"updated_at": "2022-09-04T14:38:43.295744Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.186412 -0.190639 -0.182048\n-1.322724 4.234221 -0.273169\n0.182758 -0.174150 10.694502\nZn H C O\n1 10 7 4\ndirect\n0.126632 0.935526 0.182657 Zn\n0.596979 0.160430 0.526683 H\n0.403554 0.135173 0.769217 H\n0.835416 0.253222 0.819389 H\n0.958097 0.756385 0.710721 H\n0.532634 0.635566 0.654113 H\n0.341278 0.611479 0.887560 H\n0.785450 0.783318 0.920562 H\n0.760659 0.682320 0.430623 H\n0.163741 0.805907 0.505408 H\n0.011144 0.255753 0.593575 H\n0.084045 0.458221 0.349706 C\n0.956455 0.590625 0.465197 C\n0.820980 0.361945 0.565628 C\n0.734810 0.542108 0.680731 C\n0.632980 0.346501 0.793367 C\n0.573185 0.555127 0.906209 C\n0.538178 0.395411 0.026984 C\n0.745101 0.518445 0.120136 O\n0.288440 0.651366 0.282367 O\n0.982563 0.153770 0.325285 O\n0.291410 0.126185 0.028893 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 1.9874770295604929,
"density_atomic": 0.11778225151855952,
"volume": 186.78535786466395,
"volume_molar": 5.11294416803627,
"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
"energy_above_hull": 4.367136109090909,
"spacegroup": 1
},
{
"id": "jvasp-51903",
"created_at": "2022-09-04T14:37:13.903933Z",
"updated_at": "2022-09-04T14:37:13.903955Z",
"structure_string": "Li8 C2 O8\n1.0\n0.000000 4.594971 0.004659\n5.459198 0.000000 0.000000\n0.000000 -4.434724 -6.097340\nLi C O\n8 2 8\ndirect\n0.352982 0.673471 0.958930 Li\n0.551500 0.933047 0.599876 Li\n0.776050 0.530140 0.360775 Li\n0.352982 0.326529 0.458930 Li\n0.928173 0.054682 0.964809 Li\n0.776050 0.469861 0.860775 Li\n0.551500 0.066954 0.099876 Li\n0.928173 0.945318 0.464809 Li\n0.142804 0.198834 0.744896 C\n0.142804 0.801166 0.244896 C\n0.450613 0.801054 0.244646 O\n0.212162 0.668071 0.427465 O\n0.840910 0.716499 0.046290 O\n0.212162 0.331929 0.927465 O\n0.840910 0.283502 0.546290 O\n0.069079 0.051574 0.271001 O\n0.450614 0.198946 0.744646 O\n0.069080 0.948426 0.771001 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "C-Li-O",
"density": 2.254908341544023,
"density_atomic": 0.11777167793844893,
"volume": 152.83810433105444,
"volume_molar": 5.113403209850975,
"formula_full": "Li8 C2 O8",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.2150082222222225,
"spacegroup": 7
},
{
"id": "jvasp-96870",
"created_at": "2022-09-04T14:35:53.925279Z",
"updated_at": "2022-09-04T14:35:53.925305Z",
"structure_string": "Li12 B20 H8 O40\n1.0\n6.834814 0.000000 0.000000\n-0.000000 6.834814 0.000000\n-0.000000 0.000000 14.543293\nLi B H O\n12 20 8 40\ndirect\n0.639040 0.348858 0.342837 Li\n0.305901 0.305901 0.000000 Li\n0.194099 0.805900 0.250000 Li\n0.805900 0.194099 0.750000 Li\n0.139040 0.151142 0.407163 Li\n0.860959 0.848858 0.907163 Li\n0.694099 0.694099 0.500000 Li\n0.651142 0.360959 0.157163 Li\n0.151142 0.139040 0.592837 Li\n0.848858 0.860959 0.092837 Li\n0.360959 0.651142 0.842837 Li\n0.348858 0.639040 0.657163 Li\n0.251775 0.008218 0.894542 B\n0.561886 0.561886 0.000000 B\n0.438113 0.438113 0.500000 B\n0.938113 0.061887 0.250000 B\n0.061887 0.938113 0.750000 B\n0.008218 0.251775 0.105457 B\n0.991781 0.748224 0.605457 B\n0.248225 0.508218 0.355457 B\n0.751775 0.491781 0.855457 B\n0.748224 0.991781 0.394542 B\n0.241443 0.751482 0.476798 B\n0.508218 0.248225 0.644542 B\n0.251482 0.258557 0.226798 B\n0.748517 0.741442 0.726798 B\n0.758557 0.248518 0.976798 B\n0.258557 0.251482 0.773202 B\n0.741442 0.748517 0.273202 B\n0.248518 0.758557 0.023202 B\n0.751482 0.241443 0.523202 B\n0.491781 0.751775 0.144542 B\n0.505290 0.911072 0.736896 H\n0.588928 0.005290 0.986896 H\n0.494709 0.088928 0.236896 H\n0.411072 0.994709 0.486896 H\n0.005290 0.588928 0.013104 H\n0.088928 0.494709 0.763104 H\n0.911072 0.505290 0.263104 H\n0.994709 0.411072 0.513104 H\n0.730372 0.035836 0.988175 O\n0.269627 0.964164 0.488175 O\n0.535836 0.769627 0.738175 O\n0.464164 0.230372 0.238175 O\n0.824317 0.125671 0.332627 O\n0.175682 0.874328 0.832627 O\n0.625671 0.675682 0.082628 O\n0.374328 0.324317 0.582627 O\n0.125671 0.824317 0.667372 O\n0.675682 0.625671 0.917372 O\n0.324317 0.374328 0.417372 O\n0.700524 0.224334 0.621892 O\n0.299475 0.775666 0.121892 O\n0.724334 0.799475 0.371892 O\n0.275666 0.200524 0.871892 O\n0.775666 0.299475 0.878107 O\n0.224334 0.700524 0.378107 O\n0.874328 0.175682 0.167372 O\n0.230372 0.464164 0.761824 O\n0.035836 0.730372 0.011824 O\n0.964164 0.269627 0.511824 O\n0.799475 0.724334 0.628107 O\n0.646378 0.405193 0.480156 O\n0.353621 0.594806 0.980156 O\n0.905193 0.853621 0.230156 O\n0.094807 0.146379 0.730156 O\n0.594806 0.353621 0.019844 O\n0.405193 0.646378 0.519844 O\n0.853621 0.905193 0.769844 O\n0.146379 0.094807 0.269844 O\n0.693452 0.049700 0.480947 O\n0.306547 0.950299 0.980947 O\n0.549700 0.806547 0.230947 O\n0.450299 0.193453 0.730947 O\n0.950299 0.306547 0.019053 O\n0.049700 0.693452 0.519053 O\n0.806547 0.549700 0.769053 O\n0.193453 0.450299 0.269053 O\n0.769627 0.535836 0.261824 O\n0.200524 0.275666 0.128108 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-H-Li-O",
"density": 2.315985177651381,
"density_atomic": 0.11775350214379963,
"volume": 679.3853137574171,
"volume_molar": 5.114192487154912,
"formula_full": "Li12 B20 H8 O40",
"formula_reduced": "Li3B5(HO5)2",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 3.2785368958333336,
"spacegroup": 92
},
{
"id": "jvasp-10260",
"created_at": "2022-09-04T14:38:14.423148Z",
"updated_at": "2022-09-04T14:38:14.423175Z",
"structure_string": "Li8 Pt1 O6\n1.0\n4.816206 0.002611 3.425010\n1.768496 4.479763 3.425010\n0.003837 0.002611 5.909866\nLi Pt O\n8 1 6\ndirect\n0.343080 0.343079 0.343079 Li\n0.514303 0.900371 0.232274 Li\n0.232276 0.514301 0.900372 Li\n0.900374 0.232274 0.514301 Li\n0.485700 0.099628 0.767726 Li\n0.767727 0.485698 0.099628 Li\n0.656922 0.656920 0.656920 Li\n0.099629 0.767725 0.485699 Li\n0.000000 0.000000 0.000000 Pt\n0.237508 0.906663 0.613502 O\n0.093338 0.386498 0.762493 O\n0.762494 0.093336 0.386498 O\n0.613503 0.237506 0.906663 O\n0.906665 0.613501 0.237506 O\n0.386499 0.762493 0.093336 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Li-O-Pt",
"density": 4.517901990236191,
"density_atomic": 0.11774429760425079,
"volume": 127.39470450124348,
"volume_molar": 5.114592283900626,
"formula_full": "Li8 Pt1 O6",
"formula_reduced": "Li8PtO6",
"formula_anonymous": "AB6C8",
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{
"id": "jvasp-42149",
"created_at": "2022-09-04T14:36:11.958563Z",
"updated_at": "2022-09-04T14:36:11.958595Z",
"structure_string": "Li14 Cu2 O8\n1.0\n6.602257 0.000000 0.000000\n0.000000 6.602257 0.000000\n0.000000 0.000000 4.677357\nLi Cu O\n14 2 8\ndirect\n0.747660 0.752356 0.749938 Li\n0.752356 0.747660 0.249937 Li\n0.752356 0.252341 0.249937 Li\n0.000000 0.500000 0.250143 Li\n0.000000 0.000000 0.229439 Li\n0.247644 0.747660 0.249937 Li\n0.247644 0.252341 0.249937 Li\n0.000000 0.000000 0.729439 Li\n0.252341 0.752356 0.749938 Li\n0.500000 0.500000 0.770589 Li\n0.500000 0.000000 0.750143 Li\n0.500000 0.500000 0.270588 Li\n0.747660 0.247644 0.749938 Li\n0.252341 0.247644 0.749938 Li\n0.500000 0.000000 0.250171 Cu\n0.000000 0.500000 0.750172 Cu\n0.000000 0.759183 0.482591 O\n0.740803 0.500000 0.017418 O\n0.500000 0.740803 0.517418 O\n0.500000 0.259198 0.517418 O\n0.259198 0.500000 0.017418 O\n0.240817 0.000000 0.982591 O\n0.000000 0.240817 0.482591 O\n0.759183 0.000000 0.982591 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 2.8689867168117535,
"density_atomic": 0.1177133912211599,
"volume": 203.8850444373725,
"volume_molar": 5.1159351519196345,
"formula_full": "Li14 Cu2 O8",
"formula_reduced": "Li7CuO4",
"formula_anonymous": "AB4C7",
"energy_above_hull": 1.2831637041666664,
"spacegroup": 137
}
]
}