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{
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{
"id": "jvasp-112746",
"created_at": "2022-09-04T14:38:43.817319Z",
"updated_at": "2022-09-04T14:38:43.817338Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n5.592398 -0.000003 0.000030\n0.000021 10.434851 -2.795924\n-0.000030 0.000038 5.592329\nBa La Mn O\n4 2 4 14\ndirect\n-0.000000 0.363089 0.681525 Ba\n0.500000 0.363082 0.181523 Ba\n0.500000 0.636911 0.818476 Ba\n-0.000000 0.636918 0.318478 Ba\n-0.000000 0.000004 0.499993 La\n0.500000 -0.000004 0.000007 La\n-0.000000 0.814097 0.907067 Mn\n0.500000 0.185903 0.592934 Mn\n0.500000 0.814104 0.407073 Mn\n-0.000000 0.185896 0.092928 Mn\n0.250000 0.172628 0.336312 O\n0.749997 0.172622 0.836298 O\n0.249996 0.827379 0.663703 O\n0.750000 0.827372 0.163689 O\n0.250000 0.827372 0.163689 O\n0.750004 0.827378 0.663703 O\n0.999999 -0.000003 0.000019 O\n0.500000 0.370649 0.685296 O\n0.500000 0.629360 0.314717 O\n0.000000 0.629351 0.814705 O\n0.749999 0.172629 0.336311 O\n0.500001 0.000004 0.499982 O\n-0.000000 0.370640 0.185284 O\n0.250004 0.172622 0.836299 O\n",
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{
"id": "jvasp-116766",
"created_at": "2022-09-04T14:38:45.016205Z",
"updated_at": "2022-09-04T14:38:45.016234Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n5.930739 -0.081825 0.016268\n-0.040684 8.333200 0.004734\n-0.016769 -0.003483 5.852970\nLi V Zn O\n2 6 4 16\ndirect\n0.244521 0.377763 0.000005 Li\n0.744533 0.877764 0.500015 Li\n0.246629 0.868671 0.499997 V\n0.504646 0.126701 0.758082 V\n0.504638 0.126694 0.241919 V\n0.746618 0.368653 -0.000003 V\n0.004649 0.626702 0.258084 V\n0.004652 0.626689 0.741921 V\n0.499744 0.750116 0.000014 Zn\n-0.000284 0.250127 0.500001 Zn\n0.014495 0.992709 -0.000019 Zn\n0.514492 0.492721 0.499992 Zn\n0.480233 0.893602 0.267418 O\n0.980219 0.393603 0.767415 O\n0.508661 0.359963 0.228576 O\n0.008666 0.859967 0.728562 O\n0.280022 0.131371 -0.000022 O\n0.780031 0.631377 0.499989 O\n0.508636 0.359968 0.771405 O\n0.271645 0.114188 0.499980 O\n0.480251 0.893608 0.732601 O\n0.980235 0.393609 0.232594 O\n0.743109 0.128463 0.000022 O\n0.243123 0.628475 0.500025 O\n0.212779 0.626183 0.000015 O\n0.771651 0.614169 -0.000022 O\n0.008641 0.859972 0.271410 O\n0.712775 0.126181 0.500019 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09680254981401673,
"volume": 289.2485792346937,
"volume_molar": 6.2210559242190655,
"formula_full": "Li2 V6 Zn4 O16",
"formula_reduced": "LiV3Zn2O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-112171",
"created_at": "2022-09-04T14:38:43.823176Z",
"updated_at": "2022-09-04T14:38:43.823195Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n4.140147 -0.000645 -0.000155\n-2.069610 4.468909 -1.078181\n0.000212 -0.568755 8.065015\nCd H C O\n1 6 5 4\ndirect\n0.016795 0.494192 0.237074 Cd\n0.712220 0.372428 0.549327 H\n0.638756 0.107251 0.668134 H\n0.377650 0.610982 0.667527 H\n0.833977 0.615914 0.924800 H\n0.260779 0.377303 0.806597 H\n0.025712 0.881060 0.805974 H\n0.953210 0.067031 0.458533 C\n0.836238 0.255833 0.604555 C\n0.162227 0.494148 0.737060 C\n0.074600 0.732486 0.869560 C\n0.380415 0.921302 0.015574 C\n0.137944 0.188360 0.350689 O\n0.873940 0.791089 0.453638 O\n0.577138 0.197223 0.020446 O\n0.443792 0.799994 0.123433 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.745623485919137,
"density_atomic": 0.10908943195027732,
"volume": 146.66865262707353,
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"formula_full": "Cd1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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},
{
"id": "jvasp-112003",
"created_at": "2022-09-04T14:38:43.061041Z",
"updated_at": "2022-09-04T14:38:43.061060Z",
"structure_string": "H10 C4 N2 O2\n1.0\n4.181854 0.042091 0.555898\n1.427236 4.509437 0.419172\n-0.020391 0.029349 7.199892\nH C N O\n10 4 2 2\ndirect\n0.686442 0.016477 0.633631 H\n0.304815 0.909595 0.486825 H\n0.156819 0.125299 0.280748 H\n0.958369 0.659901 0.092415 H\n0.004958 0.582901 0.437970 H\n0.722251 0.036277 0.142291 H\n0.230956 0.922334 0.841038 H\n0.569179 0.556230 0.658447 H\n0.213087 0.236283 0.967875 H\n0.630002 0.470637 0.901781 H\n0.276610 0.138249 0.829355 C\n0.701272 0.384565 0.759512 C\n0.789349 0.803285 0.199710 C\n0.223961 0.899642 0.349872 C\n0.616624 0.109026 0.762397 N\n0.941728 0.791754 0.372837 N\n0.048317 0.338627 0.701318 O\n0.502827 0.703290 0.233652 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "H10 C4 N2 O2",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 1
},
{
"id": "jvasp-112006",
"created_at": "2022-09-04T14:38:43.074627Z",
"updated_at": "2022-09-04T14:38:43.074654Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n4.983171 -0.093957 0.551576\n0.236720 5.624354 1.189726\n-0.171535 0.162292 7.852219\nSn H C O\n1 12 7 4\ndirect\n0.004209 0.799053 0.760903 Sn\n0.070545 0.666529 0.450856 H\n0.033594 0.407972 0.626812 H\n0.039682 0.893586 0.077441 H\n0.966331 0.166132 0.921610 H\n0.299795 0.039826 -0.079786 H\n0.742263 0.584439 0.557416 H\n0.766588 0.314067 0.352968 H\n0.347610 0.009482 0.256285 H\n0.622535 0.094240 0.103739 H\n0.361177 0.500899 0.241988 H\n0.148284 0.369856 0.123121 H\n0.844882 0.013862 0.362065 H\n0.357715 0.390215 0.144577 C\n0.499976 0.145579 0.212422 C\n0.674443 0.140711 0.363463 C\n0.523918 0.071039 0.543610 C\n-0.043621 0.588265 0.574348 C\n0.086961 0.000581 -0.055114 C\n0.501277 0.521355 0.974182 C\n0.749129 0.564402 0.979529 O\n0.654237 0.040969 0.680478 O\n0.272021 0.045901 0.549996 O\n0.381914 0.574906 0.833562 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-H-O-Sn",
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"density_atomic": 0.1091603465202711,
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"formula_full": "Sn1 H12 C7 O4",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-112170",
"created_at": "2022-09-04T14:38:45.004118Z",
"updated_at": "2022-09-04T14:38:45.004146Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.737377 -0.074381 -0.218617\n-0.785671 4.245236 -0.288727\n0.121196 -0.001381 8.778504\nCd H C O\n1 6 5 4\ndirect\n0.110468 0.466000 0.758519 Cd\n0.647119 0.719978 0.432276 H\n0.196448 0.715151 0.370139 H\n0.868064 0.209487 0.296904 H\n0.795293 0.662951 0.159041 H\n0.415293 0.218385 0.234957 H\n0.348451 0.668827 0.101753 H\n0.422157 0.069244 0.546385 C\n0.460476 0.875004 0.400944 C\n0.598314 0.060158 0.265547 C\n0.615260 0.825636 0.129173 C\n0.752803 0.950394 0.981201 C\n0.181180 0.959375 0.638275 O\n0.620149 0.345459 0.575060 O\n0.959189 0.220543 0.981513 O\n0.667860 0.760068 0.859304 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.8995926177352103,
"density_atomic": 0.11520695141856302,
"volume": 138.88050853693503,
"volume_molar": 5.227237320186278,
"formula_full": "Cd1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-117028",
"created_at": "2022-09-04T14:38:47.860877Z",
"updated_at": "2022-09-04T14:38:47.860893Z",
"structure_string": "Cr3 Cu2 Ni1 Se8\n1.0\n6.295559 0.000000 3.634742\n-4.197039 6.019431 0.000000\n-0.000000 0.000000 7.269485\nCr Cu Ni Se\n3 2 1 8\ndirect\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.500000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.247849 0.121774 0.126075 Cu\n0.752151 0.878226 0.873924 Cu\n0.500000 -0.000000 0.499999 Ni\n0.984106 0.726158 0.257946 Se\n0.978237 0.254115 0.260881 Se\n0.514997 0.254115 0.724120 Se\n0.514997 0.254115 0.260881 Se\n0.015894 0.273842 0.742053 Se\n0.021763 0.745884 0.739118 Se\n0.485003 0.745884 0.275879 Se\n0.485003 0.745884 0.739118 Se\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.050819998981742054,
"volume": 275.4820991836253,
"volume_molar": 11.84994270102909,
"formula_full": "Cr3 Cu2 Ni1 Se8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-112200",
"created_at": "2022-09-04T14:38:45.567078Z",
"updated_at": "2022-09-04T14:38:45.567095Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.906190 0.102083 0.746012\n1.164504 4.371069 0.513901\n-0.033334 0.177806 16.905738\nCd H C O\n1 20 12 4\ndirect\n-0.023065 0.154599 0.861819 Cd\n0.732003 0.058567 0.507194 H\n0.898037 0.548606 0.589001 H\n0.728812 0.295392 0.025728 H\n0.538043 0.295330 0.208011 H\n0.713049 0.966716 0.151837 H\n0.706591 0.628093 0.288248 H\n0.287335 0.588314 0.335203 H\n0.808087 0.578971 0.439111 H\n0.358385 0.593777 0.474688 H\n0.513514 0.656996 0.068021 H\n0.441905 0.580210 0.622039 H\n0.005618 0.457581 0.135153 H\n0.180738 0.120471 0.081953 H\n0.998830 0.109927 0.265746 H\n0.175112 0.789720 0.207445 H\n0.605190 0.097029 0.361880 H\n0.158717 0.100260 0.396848 H\n0.824900 0.044138 0.651729 H\n0.371722 0.084054 0.682973 H\n0.277462 0.087490 0.539831 H\n0.283468 0.569553 0.971576 C\n0.470208 0.459138 0.044620 C\n0.255492 0.291704 0.110321 C\n0.462932 0.127269 0.178498 C\n0.250706 0.948319 0.240310 C\n0.430841 0.760796 0.310550 C\n0.633923 0.716014 0.602183 C\n0.540559 0.739419 0.455258 C\n0.541972 0.919782 0.525746 C\n0.629992 0.909642 0.670225 C\n0.719882 0.734959 0.749407 C\n0.429809 0.945884 0.380481 C\n0.359345 0.388324 0.914045 O\n0.610155 0.880699 0.813973 O\n0.910942 0.455278 0.747860 O\n0.053335 0.832236 0.971818 O\n",
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],
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"formula_full": "Cd1 H20 C12 O4",
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},
{
"id": "jvasp-112147",
"created_at": "2022-09-04T14:38:45.557553Z",
"updated_at": "2022-09-04T14:38:45.557585Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.450793 -0.032825 -0.138415\n-0.724061 4.595996 -1.250929\n0.218840 -0.152503 9.101403\nZr H C O\n1 6 5 4\ndirect\n0.171490 0.207740 0.278680 Zr\n0.756404 0.355739 0.968276 H\n0.223257 0.304529 0.910165 H\n0.905151 0.857752 0.687332 H\n0.451662 0.923733 0.745754 H\n0.602645 0.434409 0.705224 H\n0.070030 0.369048 0.652372 H\n0.521427 0.864692 0.507561 C\n0.677765 0.985616 0.670346 C\n0.132046 0.739920 0.942272 C\n0.833835 0.312316 0.722878 C\n0.977105 0.416223 0.892260 C\n0.599060 0.017246 0.409716 O\n0.304967 0.616076 0.467069 O\n0.107641 0.859998 0.085289 O\n0.700256 0.343289 0.217093 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.11141672961378508,
"volume": 143.60500488088633,
"volume_molar": 5.4050597077074025,
"formula_full": "Zr1 H6 C5 O4",
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},
{
"id": "jvasp-116697",
"created_at": "2022-09-04T14:38:43.863571Z",
"updated_at": "2022-09-04T14:38:43.863590Z",
"structure_string": "K4 P1 Se3 O16\n1.0\n7.117266 0.678903 0.635323\n0.911315 7.211958 2.217903\n0.071991 -0.009931 7.373906\nK P Se O\n4 1 3 16\ndirect\n0.397245 0.685546 0.795078 K\n0.603631 0.306601 0.207297 K\n0.016437 0.241985 0.734963 K\n0.984623 0.760526 0.261672 K\n0.520925 0.206410 0.716755 P\n0.897911 0.736673 0.780835 Se\n0.098121 0.269718 0.212800 Se\n0.491547 0.784438 0.285774 Se\n0.595586 0.956865 0.165008 O\n0.411918 0.053682 0.815574 O\n-0.007271 0.137119 0.132064 O\n0.011357 0.861023 0.864423 O\n0.619684 0.634132 0.462883 O\n0.394712 0.338463 0.553279 O\n0.232504 0.391659 0.054488 O\n0.267519 0.902397 0.416000 O\n0.271557 0.092599 0.404528 O\n0.728321 0.919883 0.593595 O\n0.036743 0.613885 0.648023 O\n0.725285 0.107557 0.613039 O\n0.381927 0.683764 0.169872 O\n0.602946 0.307583 0.826514 O\n0.762829 0.616870 0.941529 O\n-0.046048 0.390623 0.344001 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "K4 P1 Se3 O16",
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},
{
"id": "jvasp-112087",
"created_at": "2022-09-04T14:38:43.876792Z",
"updated_at": "2022-09-04T14:38:43.876818Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
"nsites": 22,
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"formula_full": "Zn1 H10 C7 O4",
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{
"id": "jvasp-111230",
"created_at": "2022-09-04T14:38:47.375350Z",
"updated_at": "2022-09-04T14:38:47.375378Z",
"structure_string": "K2 Li1 Ta1 F6\n1.0\n5.213466 -0.006390 -2.588232\n-1.654156 4.607817 -3.148174\n-0.004011 0.006390 5.820580\nK Li Ta F\n2 1 1 6\ndirect\n0.247367 0.747367 0.500001 K\n0.752634 0.252634 0.500001 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Ta\n0.767211 0.734542 0.501753 F\n0.232789 0.734542 0.967332 F\n0.232790 0.265458 0.498248 F\n0.752282 0.752283 0.000001 F\n0.247718 0.247718 0.000000 F\n0.767211 0.265458 0.032670 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ta",
"F"
],
"chemical_system": "F-K-Li-Ta",
"density": 4.512950813799668,
"density_atomic": 0.07150578374018132,
"volume": 139.8488272827739,
"volume_molar": 8.421893230177927,
"formula_full": "K2 Li1 Ta1 F6",
"formula_reduced": "K2LiTaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.2661446895,
"spacegroup": 71
}
]
}