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{
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"results": [
{
"id": "jvasp-58075",
"created_at": "2022-09-04T14:36:49.384864Z",
"updated_at": "2022-09-04T14:36:49.384902Z",
"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n-3.899011 -0.000054 -0.001046\n-0.000072 -3.939350 -0.001011\n1.947103 1.966597 11.074481\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.662690 0.663965 0.325498 Y\n0.336971 0.338151 0.673856 Y\n0.998323 0.501063 0.999671 Mg\n0.907819 0.908957 0.815459 Mn\n0.091901 0.093161 0.183890 Mn\n0.795274 0.796440 0.590456 S\n0.204428 0.205662 0.408901 S\n0.396960 0.898154 0.793843 O\n0.602674 0.103972 0.205513 O\n0.907402 0.408728 0.814989 O\n0.091943 0.593399 0.184355 O\n0.999429 0.001057 -0.000331 O\n",
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"density_atomic": 0.07055358941607291,
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{
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"updated_at": "2022-09-04T14:37:30.054246Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.184924 0.001166 0.050898\n-2.582740 4.482678 0.069462\n-0.078738 -0.065244 10.119584\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.685567 0.664483 0.662657 Li\n0.631696 0.650824 0.167990 Li\n0.374215 0.359988 0.416110 Li\n0.322308 0.332168 0.919489 Li\n0.650494 -0.008935 0.884247 Mn\n0.014177 0.341822 0.632457 Mn\n0.296522 -0.031159 0.146995 Fe\n0.039430 0.700955 0.365857 Fe\n0.347884 0.010933 0.621893 B\n-0.010858 0.658208 0.880334 B\n0.972790 0.309422 0.128706 B\n0.700313 0.028436 0.374759 B\n0.232023 0.923527 0.920685 O\n0.964198 0.282544 0.407019 O\n0.713994 0.041894 0.102421 O\n0.947299 0.558582 0.157659 O\n0.447902 0.055123 0.351878 O\n0.714150 0.634281 0.863667 O\n0.681321 0.754261 0.361304 O\n0.377356 0.290640 0.610446 O\n0.248221 0.329298 0.123031 O\n0.587866 0.979318 0.661735 O\n0.024690 0.413704 0.851182 O\n0.077041 0.760305 0.591276 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.1020046601740986,
"volume": 235.2833680249265,
"volume_molar": 5.903789836387461,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
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"spacegroup": 1
},
{
"id": "jvasp-52403",
"created_at": "2022-09-04T14:36:34.560627Z",
"updated_at": "2022-09-04T14:36:34.560658Z",
"structure_string": "Na2 Cu1 H4 C4 O10\n1.0\n3.528449 0.026786 -0.028603\n-1.708849 7.302858 0.023614\n-1.433370 -2.696973 9.040515\nNa Cu H C O\n2 1 4 4 10\ndirect\n0.689757 0.301526 0.576027 Na\n0.310243 0.698475 0.423972 Na\n0.000000 0.000000 0.000000 Cu\n0.468954 0.531949 0.801847 H\n0.531046 0.468052 0.198153 H\n0.346147 0.325918 0.827011 H\n0.653853 0.674083 0.172988 H\n0.738533 0.026002 0.257036 C\n0.261467 0.973999 0.742963 C\n0.040232 0.219145 0.278447 C\n0.959768 0.780856 0.721553 C\n0.293823 0.400912 0.757843 O\n0.188560 0.234572 0.164909 O\n0.811440 0.765429 0.835091 O\n0.672271 0.904502 0.127547 O\n0.327729 0.095499 0.872452 O\n0.125737 0.344273 0.398850 O\n0.874263 0.655728 0.601149 O\n0.576131 -0.001671 0.358689 O\n0.423870 0.001672 0.641310 O\n0.706178 0.599089 0.242157 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 2.290354433280673,
"density_atomic": 0.09006681836970575,
"volume": 233.16022904017018,
"volume_molar": 6.686303423398784,
"formula_full": "Na2 Cu1 H4 C4 O10",
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"spacegroup": 2
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{
"id": "jvasp-62989",
"created_at": "2022-09-04T14:35:55.933629Z",
"updated_at": "2022-09-04T14:35:55.933646Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n2.229664 3.861815 -0.017778\n-2.229664 3.861815 -0.017778\n0.000000 2.603120 6.097386\nK Be B O F\n1 2 1 3 2\ndirect\n0.007122 0.992877 -0.000000 K\n0.205238 0.190766 0.405990 Be\n0.809233 0.794761 0.594010 Be\n0.507258 0.492740 0.500000 B\n0.198386 0.801612 0.500000 O\n0.507260 0.183880 0.499975 O\n0.816119 0.492739 0.500025 O\n0.725154 0.710773 0.846086 F\n0.289226 0.274845 0.153914 F\n",
"nsites": 9,
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"elements": [
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"F"
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"density_atomic": 0.0855431484527208,
"volume": 105.21006255660846,
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"formula_full": "K1 Be2 B1 O3 F2",
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"formula_anonymous": "ABC2D2E3",
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},
{
"id": "jvasp-28527",
"created_at": "2022-09-04T14:37:16.770246Z",
"updated_at": "2022-09-04T14:37:16.770269Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.353902 0.000000 0.000000\n-1.676951 2.904567 -0.000047\n0.000000 -0.000537 29.198883\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333392 0.666784 0.414860 Te\n0.333371 0.666742 0.284076 Te\n0.333273 0.666546 0.111236 Mo\n0.333325 0.666650 0.580237 W\n0.666713 0.333427 0.349444 W\n0.666589 0.333177 0.054296 Se\n0.666624 0.333248 0.168276 Se\n0.666654 0.333308 0.528064 S\n0.666661 0.333320 0.632351 S\n",
"nsites": 9,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.492634664790066,
"density_atomic": 0.03164058498564822,
"volume": 284.444804167884,
"volume_molar": 19.032962768329245,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.928767574074073,
"spacegroup": 156
},
{
"id": "jvasp-28931",
"created_at": "2022-09-04T14:37:38.174000Z",
"updated_at": "2022-09-04T14:37:38.174013Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.344920 0.000004 -0.000045\n-1.672457 2.896778 0.000045\n-0.000505 0.000263 35.149371\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333416 0.666733 0.331471 Te\n0.333386 0.666758 0.223261 Te\n0.666737 0.333412 0.277385 Mo\n0.333259 0.666744 0.085458 W\n0.333256 0.666443 0.476189 W\n0.666756 0.333416 0.663904 W\n0.333400 0.666685 0.711528 Se\n0.666579 0.333104 0.428490 Se\n0.666606 0.333120 0.523862 Se\n0.333434 0.666798 0.616227 Se\n0.666578 0.333402 0.042098 S\n0.666578 0.333378 0.128877 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.253622836253596,
"density_atomic": 0.03523403973980101,
"volume": 340.57973733975734,
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"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
},
{
"id": "jvasp-28862",
"created_at": "2022-09-04T14:37:38.385348Z",
"updated_at": "2022-09-04T14:37:38.385386Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
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],
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"density_atomic": 0.03101929229982603,
"volume": 386.85602121449114,
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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},
{
"id": "jvasp-97846",
"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.09460354047186494,
"volume": 422.8171567415702,
"volume_molar": 6.365661084101797,
"formula_full": "Ca2 Cr4 Cu6 Sb4 O24",
"formula_reduced": "CaCr2Cu3(SbO6)2",
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"spacegroup": 201
},
{
"id": "jvasp-46643",
"created_at": "2022-09-04T14:37:29.703913Z",
"updated_at": "2022-09-04T14:37:29.703938Z",
"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.705991 0.019026 -0.044594\n2.836196 4.972569 -0.036857\n0.073896 0.014813 9.392569\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.664835 0.670313 0.892613 Li\n0.000409 0.999437 0.993517 Li\n0.997484 0.004924 0.497096 Li\n0.330913 0.338179 0.395187 Li\n0.833755 0.332587 0.212831 Mn\n0.655934 0.177053 0.713261 Mn\n0.166949 0.177043 0.713264 Mn\n0.349572 0.829332 0.214174 V\n0.176367 0.647190 0.712425 V\n0.821192 0.829345 0.214149 V\n0.665662 0.668641 0.490273 Cr\n0.331083 0.337915 0.987960 Cr\n0.169066 0.661992 0.102300 O\n0.663699 0.161285 0.098161 O\n0.338011 0.323916 0.597179 O\n0.038015 0.479889 0.844754 O\n0.482057 0.479917 0.844731 O\n0.830426 0.339098 0.601079 O\n0.519811 0.523324 0.341477 O\n0.515756 0.968593 0.347225 O\n0.335043 0.830749 0.601309 O\n0.997778 0.004342 0.806896 O\n0.000104 -0.000114 0.309812 O\n0.672694 0.654724 0.098016 O\n0.477487 0.044947 0.837154 O\n0.834137 0.830743 0.601324 O\n0.956890 0.523366 0.341484 O\n0.175189 0.161272 0.098193 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10525913130225527,
"volume": 266.01017558844393,
"volume_molar": 5.721252574949733,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
"formula_reduced": "Li4Mn3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
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},
{
"id": "jvasp-88151",
"created_at": "2022-09-04T14:37:51.722585Z",
"updated_at": "2022-09-04T14:37:51.722608Z",
"structure_string": "K2 La2 Si2 C8 N16\n1.0\n6.869264 0.000000 0.000000\n0.000000 7.447070 0.000000\n0.000000 0.000000 9.658755\nK La Si C N\n2 2 2 8 16\ndirect\n0.922390 0.000000 0.000000 K\n0.077609 0.500000 0.500000 K\n0.259364 0.000000 0.500000 La\n0.740635 0.500000 0.000000 La\n0.752573 0.000000 0.500000 Si\n0.247426 0.500000 0.000000 Si\n0.631973 0.170268 0.730313 C\n0.631973 0.829732 0.269687 C\n0.876933 0.216653 0.299761 C\n0.123067 0.283347 0.799761 C\n0.368027 0.329732 0.230313 C\n0.368027 0.670268 0.769687 C\n0.876933 0.783347 0.700239 C\n0.123067 0.716654 0.200239 C\n0.593310 0.102512 0.612756 N\n0.593310 0.897488 0.387243 N\n0.406690 0.397488 0.112757 N\n0.086560 0.359216 0.914574 N\n0.850252 0.709458 0.808103 N\n0.850252 0.290542 0.191897 N\n0.149747 0.209458 0.691896 N\n0.913439 0.140784 0.414574 N\n0.334745 0.732880 0.658349 N\n0.334745 0.267120 0.341651 N\n0.149747 0.790542 0.308103 N\n0.665254 0.767120 0.158349 N\n0.665254 0.232880 0.841651 N\n0.406690 0.602512 0.887243 N\n0.086560 0.640784 0.085426 N\n0.913439 0.859216 0.585425 N\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.4612948581682743,
"density_atomic": 0.0607161829661815,
"volume": 494.10220693072546,
"volume_molar": 9.918510133211589,
"formula_full": "K2 La2 Si2 C8 N16",
"formula_reduced": "KLaSi(CN2)4",
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"spacegroup": 18
},
{
"id": "jvasp-50689",
"created_at": "2022-09-04T14:36:33.720502Z",
"updated_at": "2022-09-04T14:36:33.720526Z",
"structure_string": "Li4 Ti3 Cu3 Te2 O16\n1.0\n5.953435 -0.000431 0.000121\n-2.976204 5.158610 0.017688\n-0.000284 -0.265022 10.098422\nLi Ti Cu Te O\n4 3 3 2 16\ndirect\n0.343824 0.687684 0.087496 Li\n0.008017 0.016078 0.019666 Li\n0.987157 0.974322 0.511801 Li\n0.664228 0.328456 0.598487 Li\n0.167221 0.818071 0.782270 Ti\n0.650842 0.818091 0.782265 Ti\n0.826146 0.652303 0.276036 Ti\n0.337779 0.168468 0.284402 Cu\n0.830661 0.168466 0.284404 Cu\n0.170856 0.341710 0.797817 Cu\n0.321105 0.642208 0.495593 Te\n0.668353 0.336748 0.014004 Te\n0.834508 0.669030 0.905752 O\n0.338132 0.166557 0.917755 O\n0.667574 0.335171 0.380771 O\n0.973617 0.519014 0.135195 O\n0.545382 0.519038 0.135188 O\n0.148597 0.297180 0.414047 O\n0.523034 0.538453 0.669304 O\n0.490850 0.981747 0.686684 O\n0.649255 0.786505 0.390491 O\n-0.000082 -0.000132 0.201042 O\n0.001829 0.003672 0.705509 O\n0.341641 0.683290 0.893188 O\n0.528192 0.056449 0.145410 O\n0.137221 0.786492 0.390494 O\n0.015419 0.538395 0.669328 O\n0.828359 0.166541 0.917762 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09027824953387482,
"volume": 310.1522254205167,
"volume_molar": 6.670644137534292,
"formula_full": "Li4 Ti3 Cu3 Te2 O16",
"formula_reduced": "Li4Ti3Cu3(TeO8)2",
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{
"id": "jvasp-48011",
"created_at": "2022-09-04T14:35:55.461894Z",
"updated_at": "2022-09-04T14:35:55.461926Z",
"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n5.668435 -0.004395 0.005322\n2.804418 4.925991 0.003057\n0.027524 0.020142 9.214438\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.332180 0.332183 0.107943 Li\n0.006704 0.006832 0.004932 Li\n0.004622 0.004546 0.502502 Li\n0.665300 0.665329 0.601919 Li\n0.331980 0.331972 0.508379 Mn\n0.665133 0.665188 0.013149 Mn\n0.172445 0.654895 0.786312 Cr\n0.654815 0.172521 0.786310 Cr\n0.826549 0.826516 0.285890 Cr\n0.831000 0.341433 0.287124 Co\n0.171523 0.171596 0.786939 Co\n0.341467 0.830968 0.287125 Co\n0.834530 0.834613 0.902419 O\n0.334208 0.832976 0.901060 O\n0.663594 0.663563 0.396196 O\n0.960796 0.517432 0.156418 O\n0.517446 0.960801 0.156433 O\n0.167501 0.167469 0.399047 O\n0.477592 0.037984 0.656746 O\n0.480550 0.480626 0.655482 O\n0.668537 0.164711 0.401347 O\n0.001740 0.001697 0.193799 O\n0.001140 0.001223 0.692419 O\n0.332549 0.332622 0.900521 O\n0.520192 0.520161 0.162645 O\n0.164757 0.668489 0.401332 O\n0.037948 0.477650 0.656735 O\n0.832887 0.334306 0.901038 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-Mn-O",
"density": 4.686190297322031,
"density_atomic": 0.10877824133157668,
"volume": 257.40441890994265,
"volume_molar": 5.536163010434573,
"formula_full": "Li4 Mn2 Cr3 Co3 O16",
"formula_reduced": "Li4Mn2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.326995192241379,
"spacegroup": 8
}
]
}