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{
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"results": [
{
"id": "jvasp-117121",
"created_at": "2022-09-04T14:38:45.535462Z",
"updated_at": "2022-09-04T14:38:45.535485Z",
"structure_string": "Li4 H8 N4\n1.0\n3.840214 -0.000000 0.000000\n0.000000 5.243264 0.000000\n-0.000000 -0.000000 6.760284\nLi H N\n4 8 4\ndirect\n0.179968 0.665337 0.584847 Li\n0.679968 0.834662 0.415153 Li\n0.320031 0.334663 0.084847 Li\n0.820031 0.165337 0.915153 Li\n0.674090 0.542754 0.761862 H\n0.174090 -0.042754 0.238137 H\n-0.174090 0.457245 0.261863 H\n0.325909 0.042754 0.738137 H\n0.656585 0.348371 0.574684 H\n0.156586 0.151629 0.425315 H\n0.843413 0.651629 0.074685 H\n0.343414 0.848370 0.925315 H\n0.183671 0.962036 0.390219 N\n0.683670 0.537963 0.609781 N\n0.316329 0.037963 0.890218 N\n0.816328 0.462036 0.109781 N\n",
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{
"id": "jvasp-119020",
"created_at": "2022-09-04T14:38:52.707100Z",
"updated_at": "2022-09-04T14:38:52.707121Z",
"structure_string": "Tm10 Ga6\n1.0\n8.427758 0.000000 0.000000\n-4.213880 7.298652 0.000000\n-0.000000 -0.000000 6.372901\nTm Ga\n10 6\ndirect\n0.666667 0.333333 -0.000000 Tm\n0.333333 0.666667 -0.000000 Tm\n0.333333 0.666667 0.500000 Tm\n0.666667 0.333333 0.500000 Tm\n0.757695 0.757694 0.750000 Tm\n0.242306 -0.000000 0.750000 Tm\n-0.000000 0.242305 0.750000 Tm\n0.242306 0.242305 0.250000 Tm\n0.757695 -0.000000 0.250000 Tm\n-0.000000 0.757694 0.250000 Tm\n0.400602 0.400602 0.750000 Ga\n0.599399 -0.000000 0.750000 Ga\n-0.000000 0.599398 0.750000 Ga\n0.599398 0.599398 0.250000 Ga\n0.400602 -0.000000 0.250000 Ga\n-0.000000 0.400602 0.250000 Ga\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.92815881841122,
"density_atomic": 0.040815779700677145,
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"volume_molar": 14.75444253218588,
"formula_full": "Tm10 Ga6",
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"formula_anonymous": "A3B5",
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"spacegroup": 193
},
{
"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,
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"formula_full": "Zr1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-112169",
"created_at": "2022-09-04T14:38:45.602727Z",
"updated_at": "2022-09-04T14:38:45.602747Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.884174 0.065607 0.338779\n1.152716 4.069112 0.427060\n0.115541 0.037834 9.086751\nCd H C O\n1 6 5 4\ndirect\n0.394660 0.388224 0.237859 Cd\n0.836101 0.304978 0.601678 H\n0.521480 0.094167 0.590780 H\n0.232866 0.777363 0.741408 H\n0.827857 0.222514 0.890653 H\n0.885926 0.597082 0.737116 H\n0.458739 0.077201 0.876318 H\n0.003394 0.931494 0.454239 C\n0.810868 0.055144 0.599319 C\n0.939811 0.835470 0.739151 C\n0.752167 -0.003631 0.879715 C\n0.845392 0.781984 0.022735 C\n0.944950 0.133511 0.336071 O\n0.218636 0.643564 0.453578 O\n0.134240 0.543676 0.021144 O\n0.632720 0.846458 0.140006 O\n",
"nsites": 16,
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"elements": [
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"C",
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],
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"density": 2.8214655555640236,
"density_atomic": 0.11210279788989898,
"volume": 142.7261433359968,
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"formula_full": "Cd1 H6 C5 O4",
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},
{
"id": "jvasp-119068",
"created_at": "2022-09-04T14:38:51.541593Z",
"updated_at": "2022-09-04T14:38:51.541625Z",
"structure_string": "U2 Ag2 F12\n1.0\n5.291065 -0.000000 0.000000\n0.000000 5.291065 0.000000\n-0.000000 -0.000000 9.192069\nU Ag F\n2 2 12\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.250000 Ag\n0.500000 0.500000 0.750000 Ag\n0.280098 0.280098 -0.000000 F\n0.719901 0.719901 -0.000000 F\n0.719901 0.280098 0.500000 F\n0.280098 0.719901 0.500000 F\n0.204663 0.204663 0.343776 F\n0.795336 0.795336 0.656224 F\n0.795336 0.795336 0.343776 F\n0.795336 0.204663 0.843776 F\n0.795336 0.204663 0.156224 F\n0.204663 0.204663 0.656224 F\n0.204663 0.795336 0.156224 F\n0.204663 0.795336 0.843776 F\n",
"nsites": 16,
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"F"
],
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"density": 5.935143950134313,
"density_atomic": 0.062175675645040764,
"volume": 257.33536200464573,
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"formula_full": "U2 Ag2 F12",
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"spacegroup": 132
},
{
"id": "jvasp-112156",
"created_at": "2022-09-04T14:38:45.654663Z",
"updated_at": "2022-09-04T14:38:45.654685Z",
"structure_string": "Hf1 H6 C5 O4\n1.0\n3.475549 -0.044084 0.358457\n1.547781 3.734846 0.553748\n0.131677 0.046534 8.993932\nHf H C O\n1 6 5 4\ndirect\n0.107023 0.973358 0.328695 Hf\n0.593183 0.106313 0.909034 H\n0.938033 0.310403 0.913970 H\n0.917184 0.585506 0.602896 H\n0.858399 0.178586 0.659617 H\n0.100998 0.663668 0.771662 H\n0.434589 0.885810 0.776648 H\n0.489273 0.499335 0.483270 C\n0.686038 0.464100 0.630819 C\n0.431775 0.466800 0.068660 C\n0.427307 0.621197 0.773058 C\n0.604768 0.369340 0.912980 C\n0.776285 0.574751 0.345377 O\n0.512089 0.151985 0.461061 O\n0.232763 0.782694 0.096121 O\n0.512496 0.206052 0.175576 O\n",
"nsites": 16,
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"elements": [
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"H",
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"O"
],
"chemical_system": "C-H-Hf-O",
"density": 4.375297952049488,
"density_atomic": 0.13661501786895935,
"volume": 117.11743152094117,
"volume_molar": 4.408110362929804,
"formula_full": "Hf1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-119586",
"created_at": "2022-09-04T14:38:49.335248Z",
"updated_at": "2022-09-04T14:38:49.335273Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.832761 -0.000000 0.000000\n0.000000 5.797553 0.058417\n-0.000000 0.010057 8.081365\nLi Mn Co O\n5 2 1 8\ndirect\n0.000000 -0.010200 0.494289 Li\n0.500000 0.268605 0.275360 Li\n-0.000000 0.499640 0.005002 Li\n0.500000 0.739577 0.721744 Li\n-0.000000 0.510953 0.495582 Li\n0.000000 -0.002806 0.004610 Mn\n0.500000 0.254344 0.738801 Mn\n0.500000 0.745719 0.254934 Co\n-0.000000 0.528154 0.247698 O\n0.500000 0.770964 0.005418 O\n-0.000000 0.017020 0.763408 O\n0.500000 0.245772 0.520750 O\n-0.000000 0.472408 0.755398 O\n0.500000 0.751012 0.483075 O\n-0.000000 0.983510 0.238152 O\n0.500000 0.225327 0.995777 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147736108477112,
"density_atomic": 0.12055522665586835,
"volume": 132.71925609391369,
"volume_molar": 4.995337761000225,
"formula_full": "Li5 Mn2 Co1 O8",
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"formula_anonymous": "AB2C5D8",
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"spacegroup": 6
},
{
"id": "jvasp-119393",
"created_at": "2022-09-04T14:38:51.087073Z",
"updated_at": "2022-09-04T14:38:51.087102Z",
"structure_string": "Cr4 O12\n1.0\n5.034092 0.000000 0.000000\n0.000000 5.634492 0.000000\n-0.000000 0.000000 7.898025\nCr O\n4 12\ndirect\n0.559946 0.263458 0.311288 Cr\n0.059946 0.236542 0.811288 Cr\n0.940054 0.763458 0.311288 Cr\n0.440054 0.736542 0.811288 Cr\n0.877038 0.198556 0.649266 O\n0.316552 0.030316 0.811294 O\n0.377003 0.301444 0.473299 O\n0.877003 0.198556 0.973298 O\n0.816552 0.469684 0.311294 O\n0.377038 0.301444 0.149267 O\n0.622962 0.698556 0.649266 O\n0.183447 0.530316 0.811294 O\n0.122997 0.801444 0.473299 O\n0.622997 0.698556 0.973298 O\n0.683447 0.969684 0.311294 O\n0.122962 0.801444 0.149267 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.9647625382939475,
"density_atomic": 0.07142094032060259,
"volume": 224.0239337115606,
"volume_molar": 8.431897890124544,
"formula_full": "Cr4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-122091",
"created_at": "2022-09-04T14:38:55.436474Z",
"updated_at": "2022-09-04T14:38:55.436500Z",
"structure_string": "Tm10 Ga6\n1.0\n8.394770 0.019037 0.102166\n-4.182404 7.278737 0.102166\n-0.015601 -0.027028 6.373276\nTm Ga\n10 6\ndirect\n0.854869 0.145131 0.500001 Tm\n0.145132 0.854869 0.500001 Tm\n0.814523 0.185478 0.000001 Tm\n0.185478 0.814523 0.000001 Tm\n0.506103 0.745827 0.264487 Tm\n0.493897 0.254174 0.735515 Tm\n0.254174 0.493897 0.735515 Tm\n0.745827 0.506103 0.264487 Tm\n0.268605 0.268605 0.227198 Tm\n0.731396 0.731396 0.772804 Tm\n0.908460 0.908459 0.190631 Ga\n0.091541 0.091541 0.809371 Ga\n0.501792 0.098781 0.285421 Ga\n0.498209 0.901220 0.714581 Ga\n0.901220 0.498208 0.714581 Ga\n0.098781 0.501792 0.285421 Ga\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.974476703548225,
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"volume": 389.9820860375792,
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"formula_full": "Tm10 Ga6",
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"formula_anonymous": "A3B5",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-120485",
"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
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"formula_full": "Ca2 Mg2 P2 O8 F2",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 15
},
{
"id": "jvasp-119459",
"created_at": "2022-09-04T14:38:49.785178Z",
"updated_at": "2022-09-04T14:38:49.785195Z",
"structure_string": "Li2 B7 H7\n1.0\n5.507000 -0.032068 2.156898\n-2.861701 4.705182 2.156898\n-0.010925 -0.019300 5.534273\nLi B H\n2 7 7\ndirect\n0.585514 0.414486 0.500000 Li\n0.004314 -0.004313 0.500000 Li\n0.705306 0.914320 0.296164 B\n0.085680 0.294694 0.703836 B\n0.987453 0.286586 0.056118 B\n0.713415 0.012547 0.943882 B\n0.613722 0.148923 0.183569 B\n0.851078 0.386278 0.816431 B\n-0.000090 0.000090 0.000000 B\n0.124792 0.875207 0.000001 H\n0.129333 0.425027 0.115599 H\n0.574973 0.870667 0.884401 H\n0.410915 0.136383 0.360451 H\n0.863617 0.589085 0.639549 H\n0.571462 0.723876 0.561298 H\n0.276124 0.428538 0.438702 H\n",
"nsites": 16,
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"elements": [
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"B",
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],
"chemical_system": "B-H-Li",
"density": 1.1191407073786097,
"density_atomic": 0.11161251848172857,
"volume": 143.35309531268453,
"volume_molar": 5.395578239716765,
"formula_full": "Li2 B7 H7",
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"formula_anonymous": "A2B7C7",
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"spacegroup": 5
},
{
"id": "jvasp-119322",
"created_at": "2022-09-04T14:38:50.788261Z",
"updated_at": "2022-09-04T14:38:50.788297Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n5.883186 0.173034 1.906492\n0.068207 5.885335 1.906492\n0.069843 0.071099 6.439344\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.104693 -0.104694 0.500000 Li\n0.321287 0.678712 -0.000000 Mn\n0.798207 0.559586 0.087641 P\n0.417676 0.582324 0.499999 P\n0.440413 0.201793 0.912357 P\n0.770735 0.229265 -0.000000 H\n0.644694 0.672398 0.933819 O\n0.299924 0.990024 0.000676 O\n0.380667 0.757772 0.627296 O\n0.674006 0.596893 0.338636 O\n0.696898 0.165035 0.876490 O\n0.834965 0.303101 0.123509 O\n0.403106 0.325994 0.661363 O\n0.242228 0.619333 0.372703 O\n0.009975 0.700076 -0.000677 O\n0.327601 0.355305 0.066180 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.3692751967244305,
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"volume": 221.33435957186245,
"volume_molar": 8.330666677288807,
"formula_full": "Li1 Mn1 P3 H1 O10",
"formula_reduced": "LiMnP3HO10",
"formula_anonymous": "ABCD3E10",
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"spacegroup": 5
}
]
}