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{
"id": "jvasp-40219",
"created_at": "2022-09-04T14:37:59.283387Z",
"updated_at": "2022-09-04T14:37:59.283418Z",
"structure_string": "Co2 Mo2 H4 Se2 O14\n1.0\n4.958240 -0.012128 0.009636\n-2.275701 6.174911 -0.001450\n-1.140299 -0.724050 8.707945\nCo Mo H Se O\n2 2 4 2 14\ndirect\n0.500000 -0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.206630 0.405803 0.105347 Mo\n0.793370 0.594197 0.894654 Mo\n0.616226 0.140855 0.356093 H\n0.454046 0.247450 0.480296 H\n0.545954 0.752549 0.519705 H\n0.383774 0.859145 0.643908 H\n0.873674 0.822240 0.260423 Se\n0.126326 0.177759 0.739578 Se\n0.360219 0.414495 0.869065 O\n0.335727 0.020689 0.776507 O\n0.856516 0.538419 0.710417 O\n0.364482 0.742910 0.562912 O\n0.196231 0.269517 0.565617 O\n0.803769 0.730482 0.434384 O\n0.269606 0.157656 0.103146 O\n0.143484 0.461580 0.289584 O\n0.664273 0.979311 0.223494 O\n0.639781 0.585505 0.130936 O\n0.730394 0.842344 0.896855 O\n0.168249 0.695642 0.012792 O\n0.635518 0.257089 0.437089 O\n0.831751 0.304358 0.987209 O\n",
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"formula_full": "Co2 Mo2 H4 Se2 O14",
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{
"id": "jvasp-30731",
"created_at": "2022-09-04T14:37:59.923954Z",
"updated_at": "2022-09-04T14:37:59.923979Z",
"structure_string": "Cr1 W2 O8\n1.0\n4.188027 -0.195536 -2.442555\n-0.998917 6.090869 -1.944528\n-0.617303 -0.006801 6.018130\nCr W O\n1 2 8\ndirect\n0.124696 0.223238 0.099691 Cr\n0.921248 0.417516 0.631658 W\n0.328148 0.028963 0.567727 W\n0.224900 0.668010 0.846048 O\n0.507588 0.476866 0.359225 O\n0.211563 0.189711 0.818716 O\n0.438958 0.070662 0.321405 O\n0.741802 0.969611 0.840157 O\n0.024489 0.778471 0.353336 O\n0.037833 0.256768 0.380669 O\n0.810436 0.375813 0.877978 O\n",
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"density_atomic": 0.07700447291462095,
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"volume_molar": 7.820507734241717,
"formula_full": "Cr1 W2 O8",
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"formula_anonymous": "AB2C8",
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"spacegroup": 2
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{
"id": "jvasp-47347",
"created_at": "2022-09-04T14:38:05.356939Z",
"updated_at": "2022-09-04T14:38:05.356960Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.243244 -0.006693 0.046216\n-0.657727 5.214247 0.000004\n-2.272763 -2.330184 6.489969\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.759650 0.418728 0.850724 Li\n0.499381 0.002964 0.501076 Li\n0.240159 0.585483 0.151338 Li\n-0.000409 0.001898 0.000727 V\n0.999363 0.001817 0.500717 Cr\n0.671724 0.372079 0.242699 P\n0.327394 0.631672 0.758727 P\n0.119167 0.648852 0.873912 O\n0.260866 0.783314 0.601836 O\n0.320835 0.327484 0.650282 O\n0.623489 0.748687 0.916075 O\n0.738107 0.220510 0.399650 O\n0.678100 0.676218 0.351054 O\n0.880154 0.354954 0.127692 O\n0.375701 0.254989 0.085254 O\n0.842573 0.080449 0.733893 F\n0.156404 0.923497 0.267626 F\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.2805420107212258,
"density_atomic": 0.09549329925304617,
"volume": 178.02296216566955,
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"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
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},
{
"id": "jvasp-58432",
"created_at": "2022-09-04T14:38:00.771964Z",
"updated_at": "2022-09-04T14:38:00.771986Z",
"structure_string": "Yb2 Cu1 Ge4 O12\n1.0\n-4.843031 0.022385 0.006541\n1.722022 7.003964 -0.054925\n-0.398633 -3.085972 -7.245844\nYb Cu Ge O\n2 1 4 12\ndirect\n0.931468 0.763384 0.544219 Yb\n0.068531 0.236616 0.455780 Yb\n0.000000 0.000000 0.000000 Cu\n0.461377 0.831245 0.224563 Ge\n0.538623 0.168755 0.775436 Ge\n0.408327 0.622199 0.801033 Ge\n0.591673 0.377801 0.198966 Ge\n0.241295 0.984890 0.806743 O\n0.766526 0.767225 0.824770 O\n0.233474 0.232775 0.175229 O\n0.241345 0.705504 0.015276 O\n0.381112 0.347462 0.731595 O\n0.252608 0.595856 0.595840 O\n0.747392 0.404144 0.404159 O\n0.758704 0.015110 0.193256 O\n0.756683 0.058100 0.602753 O\n0.243317 0.941900 0.397245 O\n0.618888 0.652538 0.268404 O\n0.758655 0.294496 0.984723 O\n",
"nsites": 19,
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],
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"density_atomic": 0.07696476405675684,
"volume": 246.86621511616215,
"volume_molar": 7.824542612199833,
"formula_full": "Yb2 Cu1 Ge4 O12",
"formula_reduced": "Yb2Cu(GeO3)4",
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{
"id": "jvasp-47037",
"created_at": "2022-09-04T14:38:01.522805Z",
"updated_at": "2022-09-04T14:38:01.522823Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n5.046889 0.013629 -0.059781\n-0.810438 5.001416 0.030861\n-2.378097 -2.255345 6.851474\nLi Mn Co O\n5 3 2 10\ndirect\n0.093748 0.800212 0.583215 Li\n0.717455 0.617964 0.224888 Li\n0.499999 0.500000 0.500000 Li\n0.282543 0.382036 0.775112 Li\n0.906251 0.199788 0.416784 Li\n0.500000 0.000000 0.000000 Mn\n0.108721 0.311836 0.110560 Mn\n0.891278 0.688164 0.889439 Mn\n0.697814 0.099812 0.696697 Co\n0.302185 0.900188 0.303303 Co\n0.710702 0.328351 0.954542 O\n0.909161 0.930498 0.143785 O\n0.289297 0.671649 0.045457 O\n0.679700 0.870627 0.454179 O\n0.524299 0.768914 0.761513 O\n0.114683 0.559173 0.338273 O\n0.885316 0.440826 0.661726 O\n0.475700 0.231086 0.238487 O\n0.320299 0.129373 0.545821 O\n0.090838 0.069502 0.856215 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.594132848991291,
"density_atomic": 0.11590993432877679,
"volume": 172.54776405334076,
"volume_molar": 5.1955346147624315,
"formula_full": "Li5 Mn3 Co2 O10",
"formula_reduced": "Li5Mn3(CoO5)2",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
},
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-Mo-O-Se",
"density": 2.9096148984670145,
"density_atomic": 0.039907291591546,
"volume": 501.1615472355639,
"volume_molar": 15.090326904759776,
"formula_full": "Mo2 Se2 Cl14 O2",
"formula_reduced": "MoSeCl7O",
"formula_anonymous": "ABCD7",
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"spacegroup": 2
},
{
"id": "jvasp-44552",
"created_at": "2022-09-04T14:38:01.526241Z",
"updated_at": "2022-09-04T14:38:01.526268Z",
"structure_string": "Li3 Cu3 Te1 O8\n1.0\n5.861060 -0.239966 0.076359\n2.679542 5.285814 0.273650\n2.901677 1.901536 5.221327\nLi Cu Te O\n3 3 1 8\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 -0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.499999 0.000000 Cu\n0.000000 0.000000 0.000000 Te\n0.249232 0.282016 0.302726 O\n0.821480 0.212617 0.730949 O\n0.248218 0.772627 0.795785 O\n0.750768 0.717983 0.697275 O\n0.767140 0.766078 0.172453 O\n0.178520 0.787382 0.269052 O\n0.751782 0.227372 0.204215 O\n0.232860 0.233921 0.827548 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Cu-Li-O-Te",
"density": 4.814363297525889,
"density_atomic": 0.09311333451145049,
"volume": 161.09400526468522,
"volume_molar": 6.4675385019741025,
"formula_full": "Li3 Cu3 Te1 O8",
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"formula_anonymous": "AB3C3D8",
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"spacegroup": 2
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{
"id": "jvasp-32273",
"created_at": "2022-09-04T14:38:01.641195Z",
"updated_at": "2022-09-04T14:38:01.641210Z",
"structure_string": "Bi2 Cl2 F16\n1.0\n5.085801 -0.084131 -0.421873\n-0.316959 5.709180 -0.104930\n-0.123874 0.034153 10.508914\nBi Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.000000 Bi\n0.000000 -0.000000 0.500000 Bi\n0.570834 0.603236 0.248426 Cl\n0.429166 0.396764 0.751574 Cl\n0.188225 0.325905 0.570256 F\n0.811775 0.674095 0.429743 F\n0.118130 0.218813 0.851085 F\n0.881870 0.781187 0.148915 F\n0.642191 0.951568 0.894986 F\n0.357809 0.048432 0.105014 F\n0.818687 0.170812 0.351535 F\n0.644648 0.531961 0.669013 F\n0.355353 0.468039 0.330987 F\n0.601019 0.448166 0.888579 F\n0.398981 0.551834 0.111420 F\n0.300563 0.947727 0.390457 F\n0.699437 0.052273 0.609542 F\n0.181313 0.829187 0.648464 F\n0.888281 0.288174 0.090872 F\n0.111719 0.711826 0.909128 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.322527229214237,
"density_atomic": 0.0656647655072381,
"volume": 304.57734594050197,
"volume_molar": 9.171038247804587,
"formula_full": "Bi2 Cl2 F16",
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"formula_anonymous": "ABC8",
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"spacegroup": 2
},
{
"id": "jvasp-30246",
"created_at": "2022-09-04T14:38:01.635722Z",
"updated_at": "2022-09-04T14:38:01.635740Z",
"structure_string": "Mn6 O2 F12\n1.0\n7.409670 0.582232 -0.007945\n-0.336759 4.915507 0.375669\n3.186600 -1.228719 7.027403\nMn O F\n6 2 12\ndirect\n0.269497 0.455859 0.074990 Mn\n0.146690 0.959064 0.789406 Mn\n0.482255 0.712061 0.362184 Mn\n0.517745 0.287939 0.637815 Mn\n0.853310 0.040936 0.210593 Mn\n0.730503 0.544140 0.925009 Mn\n0.683882 0.796665 0.140342 O\n0.316118 0.203335 0.859657 O\n0.937440 0.739895 0.758395 F\n0.663396 0.386319 0.380114 F\n0.679973 0.914014 0.468278 F\n0.473018 0.666159 0.897103 F\n0.526983 0.333841 0.102896 F\n0.255545 0.710180 0.288614 F\n0.336604 0.613681 0.619885 F\n0.062560 0.260105 0.241604 F\n0.744455 0.289819 0.711385 F\n0.080974 0.765452 0.031546 F\n0.320027 0.085986 0.531721 F\n0.919026 0.234548 -0.031547 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.743035025050037,
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"formula_full": "Mn6 O2 F12",
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},
{
"id": "jvasp-14121",
"created_at": "2022-09-04T14:38:02.012513Z",
"updated_at": "2022-09-04T14:38:02.012534Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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"elements": [
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],
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"volume": 547.6834675644745,
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"formula_full": "Ti2 P2 Cl18",
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{
"id": "jvasp-37358",
"created_at": "2022-09-04T14:38:02.141147Z",
"updated_at": "2022-09-04T14:38:02.141164Z",
"structure_string": "Tl4 I6 O18\n1.0\n7.114901 0.035064 0.001072\n-2.213423 -6.788189 0.021248\n-3.090743 0.388135 -10.122283\nTl I O\n4 6 18\ndirect\n0.000000 0.500000 -0.000000 Tl\n0.159376 0.464869 0.400418 Tl\n0.840625 0.535132 0.599582 Tl\n0.500000 0.000000 0.000000 Tl\n0.960850 0.024433 0.809408 I\n0.554091 0.468766 0.192518 I\n0.039151 0.975568 0.190592 I\n0.591433 0.950004 0.370948 I\n0.408568 0.049997 0.629051 I\n0.445910 0.531235 0.807482 I\n0.717488 0.650019 0.810528 O\n0.152871 0.951383 0.952575 O\n0.847130 0.048618 0.047424 O\n0.431677 0.667424 0.949650 O\n0.568324 0.332577 0.050350 O\n0.321507 0.665220 0.674468 O\n0.678494 0.334781 0.325531 O\n0.282513 0.349982 0.189472 O\n0.412585 0.302670 0.585471 O\n0.954685 0.047363 0.322914 O\n0.081568 0.292975 0.814875 O\n0.918433 0.707027 0.185125 O\n0.458827 0.874303 0.191069 O\n0.587416 0.697332 0.414529 O\n0.663873 0.061343 0.606614 O\n0.336128 0.938659 0.393385 O\n0.045316 0.952639 0.677086 O\n0.541174 0.125698 0.808930 O\n",
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"formula_full": "Tl4 I6 O18",
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{
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"created_at": "2022-09-04T14:38:02.382327Z",
"updated_at": "2022-09-04T14:38:02.382337Z",
"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.103803 -0.008670 0.028779\n0.548839 6.094091 -0.079011\n0.477686 2.770164 8.092195\nLi Ni P O\n4 2 4 14\ndirect\n0.796772 0.208527 0.460075 Li\n0.700400 0.058192 0.842220 Li\n0.299601 0.941807 0.157781 Li\n0.203228 0.791472 0.539926 Li\n0.755492 0.564819 0.732695 Ni\n0.244509 0.435180 0.267306 Ni\n0.789259 0.210185 0.125886 P\n0.715235 0.741291 0.351543 P\n0.284765 0.258708 0.648458 P\n0.210742 0.789813 0.874115 P\n0.270954 0.704669 0.055918 O\n0.205773 0.155147 0.517673 O\n0.255753 0.066204 0.832693 O\n0.418318 0.703544 0.362521 O\n0.403014 0.711713 0.757465 O\n0.596987 0.288286 0.242536 O\n0.894179 0.536695 0.341666 O\n0.744248 0.933795 0.167308 O\n0.794227 0.844851 0.482328 O\n0.729047 0.295330 0.944082 O\n0.105822 0.463303 0.658335 O\n0.921891 0.787127 0.833498 O\n0.581683 0.296455 0.637479 O\n0.078110 0.212872 0.166503 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.2384604718106886,
"density_atomic": 0.09493379406107723,
"volume": 252.80776184463042,
"volume_molar": 6.3435163627038404,
"formula_full": "Li4 Ni2 P4 O14",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.391688158333333,
"spacegroup": 2
}
]
}