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{
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{
"id": "jvasp-51704",
"created_at": "2022-09-04T14:38:28.506075Z",
"updated_at": "2022-09-04T14:38:28.506101Z",
"structure_string": "Li8 H12 Ru2\n1.0\n4.040980 2.333061 3.279682\n-4.040980 2.333061 3.279682\n0.000000 -4.666123 3.279682\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Li\n0.625788 0.874211 0.250000 Li\n0.874211 0.250000 0.625789 Li\n0.250000 0.625789 0.874210 Li\n0.125789 0.750000 0.374211 Li\n0.750000 0.374211 0.125789 Li\n0.374211 0.125789 0.750000 Li\n0.293141 0.953148 0.059581 H\n0.059581 0.293141 0.953147 H\n0.953148 0.059581 0.293141 H\n0.559581 0.453148 0.793140 H\n0.793140 0.559581 0.453148 H\n0.453148 0.793140 0.559581 H\n0.440418 0.546852 0.206859 H\n0.940418 0.706859 0.046852 H\n0.046852 0.940418 0.706859 H\n0.500000 0.500000 0.500000 H\n0.206859 0.440418 0.546852 H\n0.546852 0.206859 0.440418 H\n0.706859 0.046852 0.940418 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Li8 H12 Ru2",
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{
"id": "jvasp-101954",
"created_at": "2022-09-04T14:36:43.287130Z",
"updated_at": "2022-09-04T14:36:43.287147Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.926606 0.068910 -0.058839\n1.478355 4.380165 0.340175\n-0.191782 -0.103008 9.365599\nCd H C O\n1 8 6 4\ndirect\n0.605360 0.719559 0.796053 Cd\n0.851979 0.682862 0.485703 H\n0.278581 0.588953 0.416764 H\n0.743579 0.477479 0.274490 H\n0.372188 0.283199 0.193898 H\n0.932856 0.850142 0.175350 H\n0.359358 0.756457 0.106342 H\n0.839045 0.156082 0.398143 H\n0.467708 0.961826 0.317569 H\n0.960596 0.134049 0.994921 C\n0.129781 0.951982 0.134591 C\n0.251481 0.128518 0.248448 C\n0.250452 0.305150 0.597181 C\n0.081500 0.487250 0.457489 C\n0.959784 0.310758 0.343611 C\n-0.005496 0.990158 0.880008 O\n0.419508 0.018489 0.594413 O\n0.216330 0.449020 0.712108 O\n0.791557 0.420713 -0.002305 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.11858756002843174,
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"formula_full": "Cd1 H8 C6 O4",
"formula_reduced": "CdH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
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{
"id": "jvasp-104147",
"created_at": "2022-09-04T14:37:12.679159Z",
"updated_at": "2022-09-04T14:37:12.679180Z",
"structure_string": "H16 C16 O2\n1.0\n5.576192 -0.047878 -0.618766\n-2.572031 5.424315 -0.081062\n-0.089415 -0.178761 9.539638\nH C O\n16 16 2\ndirect\n0.270957 0.715372 0.012764 H\n0.045523 0.370244 0.328187 H\n0.045524 0.370246 0.828189 H\n0.859892 0.454647 0.639281 H\n0.859892 0.454643 0.139280 H\n0.638130 0.107890 0.949543 H\n0.614894 0.931365 0.714219 H\n0.614897 0.931362 0.214221 H\n0.638132 0.107893 0.449544 H\n0.048829 0.909443 0.072610 H\n0.034423 0.178714 0.140604 H\n0.034423 0.178717 0.640605 H\n0.758291 0.756100 0.805870 H\n0.758294 0.756096 0.305870 H\n0.270955 0.715372 0.512762 H\n0.048827 0.909446 0.572609 H\n0.330122 0.216776 0.375241 C\n0.225759 0.387208 0.393895 C\n0.225760 0.387208 0.893896 C\n0.352891 0.582297 0.500860 C\n0.352891 0.582296 0.000861 C\n0.731119 0.826143 0.702425 C\n0.731121 0.826140 0.202426 C\n0.330121 0.216775 0.875241 C\n0.011792 0.994053 0.165640 C\n0.580620 0.610169 0.091252 C\n0.559387 0.242358 0.464988 C\n0.559386 0.242357 0.964988 C\n0.680362 0.435426 0.571021 C\n0.680360 0.435423 0.071021 C\n0.011790 0.994055 0.665640 C\n0.580619 0.610172 0.591251 C\n0.225637 0.018024 0.774930 O\n0.225639 0.018024 0.274930 O\n",
"nsites": 34,
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],
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"formula_full": "H16 C16 O2",
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{
"id": "jvasp-41334",
"created_at": "2022-09-04T14:37:34.790532Z",
"updated_at": "2022-09-04T14:37:34.790553Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n4.967746 0.006616 0.003047\n0.818400 6.401027 0.047124\n0.822961 0.630702 6.369763\nLi Cr Fe O\n6 3 3 12\ndirect\n0.498300 0.163906 0.834461 Li\n0.499393 0.496765 0.500436 Li\n0.000581 -0.000462 0.003198 Li\n0.993052 0.338237 0.663922 Li\n0.506936 0.836139 0.161767 Li\n0.001712 0.665536 0.336089 Li\n0.750007 0.413742 0.086280 Cr\n0.250007 0.583910 0.916069 Cr\n0.250017 0.921055 0.578940 Cr\n0.750128 0.081299 0.418720 Fe\n0.249826 0.246485 0.253501 Fe\n0.750039 0.753824 0.746175 Fe\n0.120967 0.637990 0.633956 O\n0.877041 0.032998 0.695446 O\n0.623128 0.471016 0.802558 O\n0.879912 0.357899 0.366618 O\n0.876890 0.697471 0.028983 O\n0.619869 0.133492 0.142268 O\n0.384045 0.198828 0.529957 O\n0.379106 0.866030 0.861976 O\n0.623060 0.804642 0.467021 O\n0.121743 0.300866 0.971436 O\n0.378201 0.528464 0.199111 O\n0.116047 0.969877 0.301106 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density": 4.5721405424726385,
"density_atomic": 0.11860422206372548,
"volume": 202.35367327062704,
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"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 5
},
{
"id": "jvasp-51395",
"created_at": "2022-09-04T14:37:06.206295Z",
"updated_at": "2022-09-04T14:37:06.206315Z",
"structure_string": "Ga4 H4 O8\n1.0\n3.005526 -0.000000 0.000000\n-0.000000 4.534518 0.000000\n0.000000 0.000000 9.897281\nGa H O\n4 4 8\ndirect\n0.250000 0.444549 0.356874 Ga\n0.250000 0.055451 0.856874 Ga\n0.750001 0.555452 0.643126 Ga\n0.750001 0.944549 0.143126 Ga\n0.250000 0.093110 0.592814 H\n0.250000 0.406890 0.092814 H\n0.750001 0.906890 0.407186 H\n0.750001 0.593110 0.907186 H\n0.250000 0.809530 0.692744 O\n0.250000 0.690471 0.192744 O\n0.750001 0.190471 0.307256 O\n0.750001 0.309529 0.807256 O\n0.250000 0.303993 0.557098 O\n0.250000 0.196007 0.057098 O\n0.750001 0.696007 0.442902 O\n0.750001 0.803993 0.942902 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 134.88620009469457,
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"formula_full": "Ga4 H4 O8",
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"spacegroup": 62
},
{
"id": "jvasp-52437",
"created_at": "2022-09-04T14:38:16.507248Z",
"updated_at": "2022-09-04T14:38:16.507268Z",
"structure_string": "Co2 P2 H12 N2 O10\n1.0\n4.752583 0.000000 0.000000\n0.000000 5.620982 0.000000\n0.000000 0.000000 8.835422\nCo P H N O\n2 2 12 2 10\ndirect\n0.520164 0.500000 0.022644 Co\n0.020165 0.000000 0.977356 Co\n0.086506 0.500000 0.808504 P\n0.586506 0.000000 0.191495 P\n0.594332 0.140801 0.808631 H\n0.594332 0.859199 0.808631 H\n0.094333 0.640801 0.191369 H\n0.149738 0.152488 0.593563 H\n0.149738 0.847512 0.593563 H\n0.094333 0.359199 0.191369 H\n0.649737 0.652488 0.406437 H\n0.979746 0.000000 0.454571 H\n0.479747 0.500000 0.545428 H\n0.342832 0.000000 0.462694 H\n0.842832 0.500000 0.537306 H\n0.649737 0.347512 0.406437 H\n0.655883 0.500000 0.472736 N\n0.155884 0.000000 0.527263 N\n0.731638 0.219467 0.112781 O\n0.731638 0.780533 0.112781 O\n0.231638 0.280533 0.887219 O\n0.231638 0.719467 0.887219 O\n0.768079 0.500000 0.830586 O\n0.154763 0.500000 0.637072 O\n0.268080 0.000000 0.169413 O\n0.215415 0.500000 0.208321 O\n0.654763 0.000000 0.362928 O\n0.715415 0.000000 0.791679 O\n",
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"elements": [
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],
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"formula_full": "Co2 P2 H12 N2 O10",
"formula_reduced": "CoPH6NO5",
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},
{
"id": "jvasp-121178",
"created_at": "2022-09-04T14:38:55.337113Z",
"updated_at": "2022-09-04T14:38:55.337139Z",
"structure_string": "Al1 N1 O4\n1.0\n2.900950 -3.090407 0.000000\n2.900950 3.090407 0.000000\n0.000000 0.000000 2.820384\nAl N O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 N\n0.201233 0.201233 0.500000 O\n0.315513 0.684488 0.000000 O\n0.798768 0.798768 0.500000 O\n0.684488 0.315513 0.000000 O\n",
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"spacegroup": 65
},
{
"id": "jvasp-112239",
"created_at": "2022-09-04T14:38:46.840021Z",
"updated_at": "2022-09-04T14:38:46.840043Z",
"structure_string": "H20 C16 O6\n1.0\n4.377441 0.000000 -0.504718\n0.000000 6.781809 0.000000\n0.567509 0.000000 11.856863\nH C O\n20 16 6\ndirect\n0.282558 0.006171 0.009545 H\n0.407437 0.669963 0.991595 H\n0.592563 0.169963 0.008404 H\n0.850701 0.873232 0.938980 H\n0.149299 0.373232 0.061019 H\n0.738526 0.626847 0.722768 H\n0.261474 0.126847 0.277231 H\n0.908244 0.215494 0.432894 H\n0.353767 0.044740 0.823025 H\n0.646233 0.544740 0.176975 H\n0.091756 0.715494 0.567105 H\n-0.048725 0.774129 0.371534 H\n0.048725 0.274129 0.628466 H\n0.554912 0.011003 0.127543 H\n0.445088 0.511003 0.872457 H\n0.466419 0.885609 0.388185 H\n0.717442 0.506171 0.990455 H\n0.215108 0.740473 0.214930 H\n0.784892 0.240473 0.785070 H\n0.533582 0.385609 0.611815 H\n0.123488 0.850883 0.615142 C\n0.569219 0.602944 0.936203 C\n0.430781 0.102944 0.063796 C\n0.760205 0.754773 0.884364 C\n0.239795 0.254773 0.115636 C\n0.830420 0.747808 0.775226 C\n0.169580 0.247807 0.224774 C\n0.876512 0.350883 0.384857 C\n0.711605 0.518624 0.421421 C\n0.979324 0.383958 0.279827 C\n0.147345 0.078535 0.768864 C\n0.852655 0.578535 0.231135 C\n0.244891 0.185622 0.662447 C\n0.755109 0.685622 0.337553 C\n0.288395 0.018624 0.578579 C\n0.020676 0.883958 0.720173 C\n0.044887 0.690220 0.163775 O\n0.562039 0.539769 0.506498 O\n0.437961 0.039769 0.493502 O\n0.496847 0.808482 0.317193 O\n0.503153 0.308482 0.682806 O\n0.955114 0.190220 0.836225 O\n",
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"formula_full": "H20 C16 O6",
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"spacegroup": 4
},
{
"id": "jvasp-43164",
"created_at": "2022-09-04T14:36:58.196698Z",
"updated_at": "2022-09-04T14:36:58.196720Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n5.026114 -0.220118 0.000000\n2.001757 4.615543 0.000000\n-3.513936 -2.197712 2.851769\nLi Mn Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.749999 0.250000 0.500000 Fe\n0.509720 0.009721 0.500000 O\n0.236488 0.236488 -0.000000 O\n0.990278 0.490279 0.500000 O\n0.763512 0.763512 -0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.11867219274283061,
"volume": 67.41259106365764,
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"formula_full": "Li2 Mn1 Fe1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-112244",
"created_at": "2022-09-04T14:38:47.317001Z",
"updated_at": "2022-09-04T14:38:47.317029Z",
"structure_string": "H20 C18 O4\n1.0\n6.889520 0.090673 -3.052785\n-2.449852 6.416966 -3.334143\n-0.022193 -0.062431 8.017674\nH C O\n20 18 4\ndirect\n0.658670 0.626243 0.746985 H\n0.417735 0.777181 0.839172 H\n0.582266 0.222820 0.160827 H\n0.233190 0.603590 0.557323 H\n0.766810 0.396410 0.442676 H\n0.941245 0.753276 0.831043 H\n0.049279 0.831671 0.699504 H\n0.950722 0.168329 0.300496 H\n0.126025 0.905649 0.194278 H\n0.873976 0.094351 0.805722 H\n0.058756 0.246724 0.168957 H\n0.634751 0.882812 0.654594 H\n0.365250 0.117188 0.345406 H\n0.848683 0.385505 0.781745 H\n0.151318 0.614495 0.218255 H\n0.339159 0.021916 0.742232 H\n0.341331 0.373757 0.253015 H\n0.152953 0.265450 0.711659 H\n0.847048 0.734550 0.288341 H\n0.660841 0.978084 0.257768 H\n0.303235 0.289295 0.721978 C\n0.296733 0.621786 0.717374 C\n0.703268 0.378214 0.282626 C\n0.080051 0.789216 0.820879 C\n0.919950 0.210784 0.179121 C\n0.276460 0.955875 0.207234 C\n0.723540 0.044125 0.792766 C\n0.696766 0.710706 0.278021 C\n0.591130 0.846934 0.259710 C\n0.393467 0.461015 0.724669 C\n0.393666 0.813431 0.235741 C\n0.606335 0.186570 0.764258 C\n0.305763 0.644007 0.237788 C\n0.694238 0.355993 0.762212 C\n0.411872 0.509492 0.258186 C\n0.588129 0.490508 0.741814 C\n0.606533 0.538986 0.275331 C\n0.408870 0.153067 0.740290 C\n0.759981 0.032514 0.979669 O\n0.868862 0.393916 0.237535 O\n0.131138 0.606084 0.762465 O\n0.240019 0.967486 0.020331 O\n",
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{
"id": "jvasp-103896",
"created_at": "2022-09-04T14:36:56.285577Z",
"updated_at": "2022-09-04T14:36:56.285597Z",
"structure_string": "Ca2 H16 C12 O8\n1.0\n4.288703 0.102658 -0.201105\n-0.085112 7.321279 -0.750481\n0.029140 0.082479 10.185207\nCa H C O\n2 16 12 8\ndirect\n0.035139 0.516880 0.217920 Ca\n0.035139 0.016880 0.217919 Ca\n0.206638 0.391349 0.660443 H\n0.206637 0.891350 0.660443 H\n0.239805 0.159323 0.605655 H\n0.239805 0.659323 0.605655 H\n0.761073 0.214430 0.512312 H\n0.761073 0.714430 0.512312 H\n0.736279 0.945195 0.568386 H\n0.736279 0.445195 0.568386 H\n0.698801 0.863828 0.806179 H\n0.709717 0.128048 0.757326 H\n0.709716 0.628048 0.757325 H\n0.162527 0.335011 0.891672 H\n0.162527 0.835011 0.891672 H\n0.172420 0.101115 0.845883 H\n0.172419 0.601115 0.845883 H\n0.698802 0.363828 0.806179 H\n0.377622 0.279820 0.641920 C\n0.323136 0.217981 0.878493 C\n0.323135 0.717981 0.878493 C\n0.552010 0.246486 0.772157 C\n0.552010 0.746485 0.772158 C\n0.377622 0.779820 0.641920 C\n0.431482 0.861112 0.404481 C\n0.593366 0.826126 0.534949 C\n0.448976 0.180760 0.015041 C\n0.448974 0.680761 0.015042 C\n0.431482 0.361111 0.404481 C\n0.593365 0.326125 0.534950 C\n0.560211 0.963973 0.328153 O\n0.163523 0.791206 0.373930 O\n0.163523 0.291206 0.373930 O\n0.690933 0.583602 0.031515 O\n0.690934 0.083602 0.031515 O\n0.279758 0.743656 0.111205 O\n0.279759 0.243657 0.111206 O\n0.560210 0.463973 0.328153 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.910537657134745,
"density_atomic": 0.11867593230562849,
"volume": 320.19971751422895,
"volume_molar": 5.074441500481379,
"formula_full": "Ca2 H16 C12 O8",
"formula_reduced": "CaH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.33734812736842,
"spacegroup": 1
},
{
"id": "jvasp-45244",
"created_at": "2022-09-04T14:38:06.297304Z",
"updated_at": "2022-09-04T14:38:06.297333Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.230954037635188,
"density_atomic": 0.11867673042708622,
"volume": 202.2300404942935,
"volume_molar": 5.074407373988064,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.8363507586206897,
"spacegroup": 5
}
]
}