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{
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"results": [
{
"id": "jvasp-46834",
"created_at": "2022-09-04T14:38:18.221548Z",
"updated_at": "2022-09-04T14:38:18.221563Z",
"structure_string": "Mg3 Mn4 O7\n1.0\n-3.079480 -0.000015 -0.000729\n-0.000066 -4.306985 -0.000100\n1.537126 2.153335 10.847669\nMg Mn O\n3 4 7\ndirect\n0.712556 0.716439 0.429219 Mg\n0.570919 0.574751 0.145808 Mg\n0.854096 0.858184 0.712631 Mg\n0.997980 0.001907 0.000108 Mn\n0.141339 0.145155 0.286646 Mn\n0.283746 0.287743 0.571793 Mn\n0.426972 0.431034 0.858332 Mn\n0.142812 0.646649 0.289628 O\n0.282262 0.786256 0.568810 O\n0.420417 0.924495 0.845256 O\n0.004567 0.508443 0.013184 O\n0.712559 0.216449 0.429219 O\n0.571164 0.074979 0.146282 O\n0.853850 0.357940 0.712157 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.670592426859537,
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"volume": 143.87011875249266,
"volume_molar": 6.1886150448959025,
"formula_full": "Mg3 Mn4 O7",
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"formula_anonymous": "A3B4C7",
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"spacegroup": 71
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{
"id": "jvasp-112279",
"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
"nsites": 28,
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],
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"density": 4.077931083488122,
"density_atomic": 0.11288236140089938,
"volume": 248.04583862804373,
"volume_molar": 5.334881982679732,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.7080311588669947,
"spacegroup": 2
},
{
"id": "jvasp-117312",
"created_at": "2022-09-04T14:38:26.163670Z",
"updated_at": "2022-09-04T14:38:26.163696Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.930268 -0.006180 0.283286\n0.380612 5.893744 0.691173\n0.002789 0.010439 14.320951\nLi Mn O\n8 6 14\ndirect\n0.909412 0.199426 0.629814 Li\n0.500000 0.500000 0.500000 Li\n0.090588 0.800574 0.370186 Li\n0.360297 0.927560 0.782317 Li\n0.791862 0.643623 0.927351 Li\n0.208138 0.356376 0.072649 Li\n0.639703 0.072439 0.217683 Li\n0.500001 0.000000 0.500000 Li\n0.792986 0.143552 0.927226 Mn\n0.207015 0.856448 0.072774 Mn\n0.382409 0.435274 0.782935 Mn\n0.049351 0.274253 0.365027 Mn\n0.950649 0.725746 0.634973 Mn\n0.617592 0.564726 0.217065 Mn\n0.335612 0.391489 0.920864 O\n0.911198 0.672378 0.778421 O\n0.526348 0.507564 0.353200 O\n-0.002991 0.254336 0.490850 O\n0.423116 0.937735 0.641606 O\n0.088802 0.327621 0.221579 O\n0.664389 0.608511 0.079136 O\n0.840886 0.185378 0.789643 O\n0.576884 0.062265 0.358394 O\n0.002991 0.745664 0.509150 O\n0.473653 0.492435 0.646800 O\n0.751830 0.106289 0.064891 O\n0.248171 0.893711 0.935109 O\n0.159114 0.814621 0.210357 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.08964446953223,
"density_atomic": 0.11320660294632745,
"volume": 247.33539626902436,
"volume_molar": 5.319602040223014,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.710061873152709,
"spacegroup": 2
},
{
"id": "jvasp-112912",
"created_at": "2022-09-04T14:38:41.784085Z",
"updated_at": "2022-09-04T14:38:41.784112Z",
"structure_string": "Li8 Co6 O14\n1.0\n10.186223 -0.027924 0.817544\n-9.125665 4.525721 0.817544\n-0.003092 -0.013115 4.925349\nLi Co O\n8 6 14\ndirect\n0.858757 0.141245 0.499999 Li\n0.286620 0.713382 0.499999 Li\n0.713382 0.286620 0.499999 Li\n0.141245 0.858756 0.499999 Li\n0.567466 0.432536 0.499999 Li\n0.000001 0.000001 0.500000 Li\n0.432536 0.567465 0.499999 Li\n0.500000 0.500000 -0.000001 Li\n0.213991 0.786009 -0.000001 Co\n0.786010 0.213991 -0.000001 Co\n0.641295 0.358706 -0.000001 Co\n0.070195 0.929805 -0.000001 Co\n0.929806 0.070195 -0.000001 Co\n0.358706 0.641295 -0.000001 Co\n0.826948 0.674229 0.775362 O\n0.383457 0.097621 0.781406 O\n0.954482 0.524999 0.781937 O\n0.524998 0.954481 0.781937 O\n0.097621 0.383456 0.781406 O\n0.173054 0.325773 0.224636 O\n0.780394 0.780394 0.229032 O\n0.902381 0.616545 0.218592 O\n0.475004 0.045521 0.218061 O\n0.045521 0.475003 0.218061 O\n0.616545 0.902381 0.218592 O\n0.219608 0.219608 0.770966 O\n0.325773 0.173054 0.224636 O\n0.674229 0.826948 0.775362 O\n",
"nsites": 28,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-O",
"density": 4.651397165469215,
"density_atomic": 0.12388170345706556,
"volume": 226.02207766463374,
"volume_molar": 4.861202737728845,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.480327657142857,
"spacegroup": 12
},
{
"id": "jvasp-20976",
"created_at": "2022-09-04T14:38:31.530991Z",
"updated_at": "2022-09-04T14:38:31.531014Z",
"structure_string": "Nb6 Co8 B14\n1.0\n3.174945 0.000000 -0.551551\n-0.000000 8.891767 -0.000000\n-0.011985 0.000000 9.344917\nNb Co B\n6 8 14\ndirect\n0.581272 0.944888 0.162543 Nb\n0.418731 0.444888 0.837458 Nb\n0.581272 0.555112 0.162543 Nb\n0.302145 0.750000 0.604288 Nb\n0.697858 0.250000 0.395713 Nb\n0.418731 0.055112 0.837458 Nb\n0.801066 0.994352 0.602126 Co\n0.198937 0.005648 0.397874 Co\n0.198937 0.494352 0.397874 Co\n0.801066 0.505648 0.602126 Co\n0.156112 0.750000 0.312221 Co\n0.843891 0.250000 0.687780 Co\n0.458065 0.750000 0.916125 Co\n0.541938 0.250000 0.083875 Co\n0.955676 0.250000 0.911347 B\n0.015280 0.406904 0.030559 B\n0.984723 0.593097 0.969442 B\n0.710314 0.854781 0.420624 B\n0.289689 0.145219 0.579376 B\n0.289689 0.354781 0.579376 B\n0.710314 0.645219 0.420624 B\n0.890579 0.851876 0.781152 B\n0.109424 0.148124 0.218848 B\n0.109424 0.351876 0.218848 B\n0.890579 0.648124 0.781152 B\n0.044327 0.750000 0.088653 B\n0.015280 0.093097 0.030559 B\n0.984723 0.906904 0.969442 B\n",
"nsites": 28,
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"elements": [
"Nb",
"Co",
"B"
],
"chemical_system": "B-Co-Nb",
"density": 7.430585464115026,
"density_atomic": 0.10615857337309348,
"volume": 263.7563704025507,
"volume_molar": 5.672778531824493,
"formula_full": "Nb6 Co8 B14",
"formula_reduced": "Nb3Co4B7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 5.34252570595238,
"spacegroup": 63
},
{
"id": "jvasp-58420",
"created_at": "2022-09-04T14:37:29.262479Z",
"updated_at": "2022-09-04T14:37:29.262501Z",
"structure_string": "Er3 P4 Pd7\n1.0\n3.873984 0.000000 0.972822\n1.424112 7.359931 2.528805\n0.002786 0.008944 8.188823\nEr P Pd\n3 4 7\ndirect\n0.500000 0.500000 0.500000 Er\n0.180266 0.815608 0.823860 Er\n0.819734 0.184391 0.176139 Er\n0.605959 0.107911 0.680171 P\n0.394041 0.892089 0.319828 P\n0.157810 0.433511 0.250866 P\n0.842189 0.566488 0.749133 P\n0.331597 0.412984 0.923824 Pd\n0.989340 0.234910 0.786411 Pd\n0.010660 0.765089 0.213588 Pd\n0.500000 -0.000000 -0.000000 Pd\n0.804818 0.860103 0.530259 Pd\n0.195181 0.139896 0.469740 Pd\n0.668403 0.587016 0.076175 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"P",
"Pd"
],
"chemical_system": "Er-P-Pd",
"density": 9.751864658903902,
"density_atomic": 0.05998629769534678,
"volume": 233.38663224561697,
"volume_molar": 10.039193934896145,
"formula_full": "Er3 P4 Pd7",
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"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.371227278571429,
"spacegroup": 12
},
{
"id": "jvasp-101824",
"created_at": "2022-09-04T14:36:52.507314Z",
"updated_at": "2022-09-04T14:36:52.507334Z",
"structure_string": "H4 C7 S3\n1.0\n4.795409 -0.010670 1.274979\n0.620846 4.762680 1.276778\n0.032266 0.024543 7.614066\nH C S\n4 7 3\ndirect\n0.759130 0.967507 0.911923 H\n0.782382 0.664153 0.265653 H\n0.820733 0.702317 0.589021 H\n0.516716 0.726012 0.942881 H\n0.650194 0.816981 0.340986 C\n0.667761 0.834454 0.513760 C\n0.468679 0.048514 0.588796 C\n0.436040 0.016033 0.266018 C\n0.534725 0.949947 0.927404 C\n0.427306 0.119335 0.756448 C\n0.365193 0.057507 0.098362 C\n0.257590 0.227053 0.427419 S\n0.217597 0.436608 0.784874 S\n0.047820 0.267599 0.069923 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.7626919226935236,
"density_atomic": 0.08063546703866553,
"volume": 173.6208707427323,
"volume_molar": 7.4683523034749975,
"formula_full": "H4 C7 S3",
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"formula_anonymous": "A3B4C7",
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"spacegroup": 5
},
{
"id": "jvasp-46948",
"created_at": "2022-09-04T14:38:08.336844Z",
"updated_at": "2022-09-04T14:38:08.336866Z",
"structure_string": "Na8 Ni6 O14\n1.0\n-4.488680 -0.863847 -5.195271\n1.496226 4.319234 -5.195271\n2.992454 -3.455387 -5.195271\nNa Ni O\n8 6 14\ndirect\n0.914156 0.358768 0.211285 Na\n0.787340 0.068426 0.628442 Na\n0.645858 0.800130 0.069804 Na\n0.571429 0.142856 0.285714 Na\n0.496998 0.485583 0.501626 Na\n0.355517 0.217287 0.942988 Na\n0.228701 0.926945 0.360146 Na\n0.071429 0.642856 0.785714 Na\n0.140828 0.286196 0.574733 Ni\n0.282410 0.573458 0.142375 Ni\n0.428088 0.853838 0.716316 Ni\n0.714769 0.431875 0.855113 Ni\n0.860447 0.712255 0.429054 Ni\n0.002030 0.999516 0.996697 Ni\n0.154548 0.593602 0.446950 O\n0.410193 0.559737 0.834969 O\n0.424537 0.152169 0.623282 O\n0.732664 0.725974 0.736461 O\n0.299218 0.870646 0.013504 O\n0.233861 0.289749 0.276402 O\n0.718321 0.133544 0.948147 O\n0.580741 0.480425 0.138823 O\n0.843639 0.415067 0.557925 O\n0.908996 0.995965 0.295028 O\n0.988310 0.692111 0.124480 O\n0.120683 0.981621 0.702596 O\n0.562116 0.805289 0.432607 O\n0.022174 0.304092 0.868833 O\n",
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],
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"density": 4.475186652802962,
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"volume": 282.0276074254232,
"volume_molar": 6.0657498218639985,
"formula_full": "Na8 Ni6 O14",
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"formula_anonymous": "A3B4C7",
"energy_above_hull": 1.4196305500000002,
"spacegroup": 148
},
{
"id": "jvasp-116503",
"created_at": "2022-09-04T14:38:41.822746Z",
"updated_at": "2022-09-04T14:38:41.822774Z",
"structure_string": "Li8 Co6 O14\n1.0\n16.334185 0.055172 -0.302154\n16.078832 2.877463 -0.302154\n-0.114414 -0.010352 4.927111\nLi Co O\n8 6 14\ndirect\n0.930709 0.930706 0.145350 Li\n0.358736 0.358735 0.279185 Li\n0.786148 0.786145 0.425786 Li\n0.213854 0.213853 0.574215 Li\n0.641266 0.641264 0.720816 Li\n0.500001 0.499999 0.000001 Li\n0.069292 0.069293 0.854651 Li\n-0.000000 0.000000 0.500000 Li\n0.714346 0.714343 0.073864 Co\n0.285656 0.285656 0.926137 Co\n0.142992 0.142991 0.220160 Co\n0.569726 0.569724 0.364661 Co\n0.430275 0.430274 0.635340 Co\n0.857010 0.857007 0.779841 Co\n0.609879 0.609877 0.073122 O\n0.180289 0.180289 0.924990 O\n0.751366 0.751363 0.777724 O\n0.322469 0.322468 0.629683 O\n0.893969 0.893966 0.489770 O\n0.106033 0.106033 0.510231 O\n0.539024 0.539022 0.661981 O\n0.248636 0.248635 0.222278 O\n0.819713 0.819709 0.075011 O\n0.390123 0.390122 0.926879 O\n0.959813 0.959810 0.802707 O\n0.460978 0.460976 0.338020 O\n0.677533 0.677531 0.370318 O\n0.040188 0.040189 0.197294 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"O"
],
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"density": 4.62911575079068,
"density_atomic": 0.12328827754488986,
"volume": 227.1099942150223,
"volume_molar": 4.884601261305893,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.4820676571428573,
"spacegroup": 12
},
{
"id": "jvasp-112503",
"created_at": "2022-09-04T14:38:41.381347Z",
"updated_at": "2022-09-04T14:38:41.381368Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.959000 -0.004377 0.086217\n1.432840 6.194973 0.619449\n0.023258 0.013211 13.559733\nLi Mn O\n8 6 14\ndirect\n0.678818 0.660649 0.429619 Li\n0.565595 0.214764 0.140671 Li\n0.434407 0.785235 0.859329 Li\n0.067385 0.935396 0.296538 Li\n0.000000 0.500000 0.000000 Li\n0.932617 0.064602 0.703462 Li\n0.321184 0.339350 0.570382 Li\n0.000000 -0.000000 0.500000 Li\n0.800528 0.576128 0.220779 Mn\n0.199473 0.423871 0.779221 Mn\n0.733127 0.143412 0.926897 Mn\n0.382465 0.278572 0.365638 Mn\n0.617536 0.721427 0.634362 Mn\n0.266874 0.856587 0.073104 Mn\n0.575403 0.451243 0.889708 O\n0.657490 0.882717 0.178479 O\n0.094047 0.728960 0.735662 O\n0.108557 0.165956 0.037581 O\n0.209035 0.598970 0.322555 O\n0.790967 0.401029 0.677445 O\n0.342511 0.117282 0.821521 O\n0.522633 0.990385 0.390178 O\n0.891444 0.834043 0.962420 O\n0.905954 0.271039 0.264338 O\n0.153827 0.678713 0.547074 O\n0.477368 0.009613 0.609822 O\n0.424598 0.548756 0.110292 O\n0.846174 0.321286 0.452927 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.068637549693903,
"density_atomic": 0.11262510446865297,
"volume": 248.612422000401,
"volume_molar": 5.347067857039057,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
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"spacegroup": 2
},
{
"id": "jvasp-118988",
"created_at": "2022-09-04T14:38:31.735106Z",
"updated_at": "2022-09-04T14:38:31.735132Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.941592 -0.018723 0.331105\n0.671448 7.599524 1.247179\n-0.060814 0.015378 11.119804\nLi Mn O\n8 6 14\ndirect\n0.640833 0.163246 0.934312 Li\n0.860598 0.576947 0.199928 Li\n0.000001 0.000000 0.500000 Li\n0.139404 0.423053 0.800072 Li\n0.359168 0.836754 0.065688 Li\n0.429514 0.286499 0.355135 Li\n0.570487 0.713501 0.644865 Li\n0.500000 0.500000 0.000000 Li\n0.612240 0.935326 0.284048 Mn\n0.387761 0.064674 0.715952 Mn\n0.788340 0.357476 0.573933 Mn\n0.035546 0.226388 0.138124 Mn\n0.964456 0.773612 0.861876 Mn\n0.211662 0.642524 0.426068 Mn\n0.598890 0.056897 0.117857 O\n0.517930 0.627317 0.826451 O\n0.427945 0.175723 0.546413 O\n0.270580 0.747944 0.255064 O\n0.084314 0.310414 0.976292 O\n0.148732 0.539713 0.598237 O\n-0.012205 0.108506 0.312058 O\n0.729421 0.252056 0.744936 O\n0.572056 0.824277 0.453587 O\n0.482071 0.372683 0.173549 O\n0.401112 0.943103 0.882143 O\n0.851269 0.460287 0.401763 O\n0.915687 0.689586 0.023708 O\n0.012207 0.891494 0.687942 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.065225177389606,
"density_atomic": 0.11253064562768636,
"volume": 248.8211086306169,
"volume_molar": 5.351556215117235,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.709439016009852,
"spacegroup": 2
},
{
"id": "jvasp-34417",
"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si",
"density": 4.097162682830391,
"density_atomic": 0.06954650591459337,
"volume": 316.3350870138194,
"volume_molar": 8.659156460563947,
"formula_full": "Ba3 Si6 N4 O9",
"formula_reduced": "Ba3Si6N4O9",
"formula_anonymous": "A3B4C6D9",
"energy_above_hull": 3.370708818636364,
"spacegroup": 143
}
]
}