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{
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"results": [
{
"id": "jvasp-44511",
"created_at": "2022-09-04T14:38:05.555882Z",
"updated_at": "2022-09-04T14:38:05.555913Z",
"structure_string": "Li3 Co4 Cu1 O8\n1.0\n-0.015561 2.971582 -5.044421\n1.619560 -2.491499 -5.044421\n-4.934690 1.499269 -2.531935\nLi Co Cu O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Cu\n0.481182 0.250704 0.769522 O\n0.005742 0.269537 0.761667 O\n0.507870 0.767409 0.761667 O\n0.977228 0.736751 0.759523 O\n0.022772 0.263249 0.240478 O\n0.492129 0.232592 0.238333 O\n-0.005742 0.730463 0.238334 O\n0.518818 0.749297 0.230479 O\n",
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"volume": 135.71142260577193,
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{
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"created_at": "2022-09-04T14:37:57.789974Z",
"updated_at": "2022-09-04T14:37:57.789987Z",
"structure_string": "H8 N3 O6\n1.0\n5.201438 -0.273363 -0.007026\n-0.344533 5.383342 -0.001469\n0.011129 -0.012470 5.166495\nH N O\n8 3 6\ndirect\n0.338241 0.046228 0.000700 H\n0.325936 0.655097 0.500090 H\n0.311403 0.332767 0.499560 H\n0.547900 0.509556 0.331913 H\n0.547699 0.509681 0.667659 H\n0.623400 0.082639 0.163182 H\n0.623022 0.082425 0.837245 H\n0.540145 0.811789 -0.000076 H\n0.432887 0.501815 0.499790 N\n0.120670 0.490748 -0.000149 N\n0.527300 0.005784 0.000232 N\n0.930389 0.647990 -0.001095 O\n0.931965 0.921499 0.499816 O\n0.670416 0.530999 -0.000423 O\n0.804399 0.128517 0.500411 O\n0.047528 0.268870 0.001113 O\n0.196709 0.973599 0.500031 O\n",
"nsites": 17,
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"elements": [
"H",
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],
"chemical_system": "H-N-O",
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"density_atomic": 0.11790706570490285,
"volume": 144.18135078136459,
"volume_molar": 5.10753170219008,
"formula_full": "H8 N3 O6",
"formula_reduced": "H8(NO2)3",
"formula_anonymous": "A3B6C8",
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"spacegroup": 6
},
{
"id": "jvasp-48903",
"created_at": "2022-09-04T14:36:12.332484Z",
"updated_at": "2022-09-04T14:36:12.332504Z",
"structure_string": "Li5 Mn1 Cr3 O8\n1.0\n-2.900396 -1.694998 -4.820333\n-5.875406 -0.018954 -0.013465\n2.900396 5.109642 0.013465\nLi Mn Cr O\n5 1 3 8\ndirect\n0.930373 0.930377 0.069625 Li\n0.999997 0.500000 0.000002 Li\n0.499998 1.000000 0.000002 Li\n0.069626 0.069624 0.930375 Li\n0.999997 1.000000 0.500001 Li\n0.500000 0.500001 0.500000 Mn\n-0.000000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.499999 0.500001 -0.000000 Cr\n0.729185 0.258464 0.741535 O\n0.744002 0.744005 0.255997 O\n0.270814 0.741537 0.258465 O\n0.741535 0.741536 0.729185 O\n0.741535 0.270815 0.258464 O\n0.258464 0.729186 0.741536 O\n0.258464 0.258465 0.270815 O\n0.255997 0.255996 0.744003 O\n",
"nsites": 17,
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"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.303086267727334,
"density_atomic": 0.11790769594964115,
"volume": 144.18058009767884,
"volume_molar": 5.107504401215745,
"formula_full": "Li5 Mn1 Cr3 O8",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy_above_hull": 2.9309174965517237,
"spacegroup": 166
},
{
"id": "jvasp-43161",
"created_at": "2022-09-04T14:36:52.180944Z",
"updated_at": "2022-09-04T14:36:52.180964Z",
"structure_string": "Li2 Co1 O2\n1.0\n3.087439 -0.000000 -0.000000\n-1.543719 2.675770 0.000357\n-0.000000 0.000649 5.132446\nLi Co O\n2 1 2\ndirect\n0.333329 0.666739 0.641100 Li\n0.666590 0.333261 0.358901 Li\n0.999960 0.000000 0.000000 Co\n0.333393 0.666863 0.241300 O\n0.666529 0.333137 0.758701 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Co",
"O"
],
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"density": 4.104845584490241,
"density_atomic": 0.1179229830730495,
"volume": 42.4005555973992,
"volume_molar": 5.106842282194878,
"formula_full": "Li2 Co1 O2",
"formula_reduced": "Li2CoO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-101903",
"created_at": "2022-09-04T14:36:42.267238Z",
"updated_at": "2022-09-04T14:36:42.267266Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.454606 -0.070306 -0.467428\n-1.372677 4.253262 0.573060\n-0.258148 0.046116 7.590546\nZn H C O\n1 4 4 4\ndirect\n0.611696 0.160263 0.268297 Zn\n0.509651 0.864682 0.689630 H\n0.105605 -0.000945 0.694459 H\n0.118470 0.321381 0.842178 H\n0.714363 0.455696 0.846970 H\n0.987041 0.665702 0.506188 C\n0.175638 0.781295 0.688940 C\n0.048379 0.539125 0.847677 C\n0.236866 0.654742 0.030429 C\n0.026075 0.871983 0.369000 O\n0.800290 0.371572 0.497171 O\n0.197714 0.448473 0.167628 O\n0.423598 0.948874 0.039443 O\n",
"nsites": 13,
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"elements": [
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"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.733803562574972,
"density_atomic": 0.11793155185153614,
"volume": 110.2334345295963,
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"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.957131107692308,
"spacegroup": 2
},
{
"id": "jvasp-103922",
"created_at": "2022-09-04T14:37:07.702987Z",
"updated_at": "2022-09-04T14:37:07.703014Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.984261 -0.089927 0.998567\n2.263632 3.978225 0.677652\n0.191073 -0.356537 11.654953\nZn H C O\n1 10 7 4\ndirect\n0.820449 0.869417 0.816495 Zn\n0.266747 0.101557 0.430833 H\n0.417003 0.121091 0.200851 H\n0.926301 0.307339 0.202311 H\n0.799469 0.781837 0.323888 H\n0.290810 0.598431 0.320292 H\n0.437768 0.637361 0.102249 H\n0.954643 0.817017 0.099565 H\n0.134685 0.624048 0.534865 H\n0.645169 0.758629 0.556720 H\n0.772635 0.286696 0.438043 H\n0.929760 0.341385 0.659839 C\n0.927569 0.533194 0.544562 C\n0.006289 0.343394 0.433721 C\n0.060364 0.539545 0.320947 C\n0.156448 0.362712 0.204891 C\n0.213252 0.575572 0.098212 C\n0.331328 0.432629 0.975178 C\n0.282866 0.635823 0.888611 O\n0.980338 0.426623 0.750198 O\n0.884807 0.085476 0.661800 O\n0.488807 0.117540 0.964355 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9905940077669384,
"density_atomic": 0.11796697048920878,
"volume": 186.4928793946818,
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"formula_full": "Zn1 H10 C7 O4",
"formula_reduced": "ZnH10C7O4",
"formula_anonymous": "AB4C7D10",
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"spacegroup": 1
},
{
"id": "jvasp-119907",
"created_at": "2022-09-04T14:38:51.779723Z",
"updated_at": "2022-09-04T14:38:51.779758Z",
"structure_string": "Na1 B1 H2\n1.0\n2.776335 0.000000 0.000000\n0.000000 2.776335 -0.000000\n0.000000 0.000000 4.398952\nNa B H\n1 1 2\ndirect\n0.500001 0.500001 0.589879 Na\n0.000000 0.000000 0.038513 B\n0.000000 0.000000 0.320250 H\n0.500001 0.500001 0.061359 H\n",
"nsites": 4,
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"elements": [
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"B",
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],
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"density": 1.754046459993166,
"density_atomic": 0.11796876478009773,
"volume": 33.90728052002823,
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"formula_full": "Na1 B1 H2",
"formula_reduced": "NaBH2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-9113",
"created_at": "2022-09-04T14:37:42.685133Z",
"updated_at": "2022-09-04T14:37:42.685156Z",
"structure_string": "Si6 N8\n1.0\n4.776644 0.000000 2.757796\n1.592215 4.503463 2.757796\n-0.000000 -0.000000 5.515594\nSi N\n6 8\ndirect\n0.500000 0.000000 0.500000 Si\n0.000001 0.500000 0.500000 Si\n0.500000 0.500000 0.000001 Si\n0.500000 0.500000 0.500000 Si\n0.125000 0.125000 0.125000 Si\n0.875000 0.874999 0.875001 Si\n0.742564 0.742563 0.742564 N\n0.257437 0.257436 0.727689 N\n0.257437 0.727689 0.257437 N\n0.727689 0.257436 0.257437 N\n0.742563 0.272311 0.742564 N\n0.272311 0.742563 0.742563 N\n0.257437 0.257436 0.257437 N\n0.742564 0.742563 0.272312 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "N-Si",
"density": 3.9266600366504467,
"density_atomic": 0.1179957245508434,
"volume": 118.64836673779239,
"volume_molar": 5.103694038850628,
"formula_full": "Si6 N8",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy_above_hull": 4.742816971428571,
"spacegroup": 227
},
{
"id": "jvasp-112177",
"created_at": "2022-09-04T14:38:45.747134Z",
"updated_at": "2022-09-04T14:38:45.747158Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n4.012770 0.021575 0.354857\n0.872381 3.946863 0.250130\n0.874662 -0.216009 10.245914\nCd H C O\n1 8 6 4\ndirect\n0.239203 0.253113 0.793606 Cd\n0.536451 0.055873 0.492640 H\n-0.005049 -0.053555 0.457637 H\n0.514905 0.531472 0.376673 H\n0.507389 0.077012 0.246017 H\n0.483182 0.560022 0.129536 H\n-0.058308 0.450347 0.094627 H\n-0.029211 0.429305 0.341207 H\n0.963272 -0.025161 0.210574 H\n0.704088 0.875598 0.985246 C\n0.717521 0.662925 0.111016 C\n0.733494 0.864095 0.230861 C\n0.774442 0.630728 0.601972 C\n0.760703 0.843398 0.476209 C\n0.744679 0.642221 0.356375 C\n0.446509 0.124562 0.982699 O\n0.032154 0.381861 0.604464 O\n0.529692 0.702281 0.700356 O\n0.949003 0.803962 0.886918 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 2.6457262635042356,
"density_atomic": 0.11800503864653214,
"volume": 161.01007395889158,
"volume_molar": 5.103291206097134,
"formula_full": "Cd1 H8 C6 O4",
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"spacegroup": 2
},
{
"id": "jvasp-43562",
"created_at": "2022-09-04T14:35:57.839783Z",
"updated_at": "2022-09-04T14:35:57.839804Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n5.067367 0.000000 0.119139\n-2.533683 4.231604 -0.059570\n-1.473171 0.000000 9.449930\nLi Fe O F\n8 4 8 4\ndirect\n0.183957 0.865372 0.503002 Li\n0.000000 0.500000 -0.000000 Li\n0.074132 0.148264 0.250000 Li\n0.681417 0.865372 -0.003002 Li\n0.500001 0.500000 0.500000 Li\n0.318584 0.134627 0.003002 Li\n0.925869 0.851735 0.750000 Li\n0.816044 0.134627 0.496998 Li\n0.574782 0.149563 0.750000 Fe\n0.750969 0.501934 0.250000 Fe\n0.249032 0.498065 0.750000 Fe\n0.425219 0.850436 0.250000 Fe\n0.054732 0.813361 0.141441 O\n0.304826 0.829161 0.863552 O\n0.524338 0.829161 0.636448 O\n0.241371 0.186638 0.641441 O\n0.758630 0.813361 0.358559 O\n0.475663 0.170839 0.363552 O\n0.695175 0.170839 0.136448 O\n0.945269 0.186638 0.858559 O\n0.355656 0.503387 0.115877 F\n0.147731 0.503387 0.384123 F\n0.644345 0.496612 0.884123 F\n0.852270 0.496612 0.615877 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"density_atomic": 0.11800663099691602,
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"formula_full": "Li8 Fe4 O8 F4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 15
},
{
"id": "jvasp-40663",
"created_at": "2022-09-04T14:37:56.984277Z",
"updated_at": "2022-09-04T14:37:56.984307Z",
"structure_string": "Li5 Mn2 Co3 O10\n1.0\n4.994936 -0.013288 0.037037\n0.828838 4.933557 0.011903\n2.438711 2.096201 6.894657\nLi Mn Co O\n5 2 3 10\ndirect\n0.499178 0.780330 0.408626 Li\n0.511944 0.588493 0.788049 Li\n0.000294 0.500832 0.499330 Li\n0.497873 0.215397 0.588707 Li\n0.498322 0.397354 0.213348 Li\n0.001513 0.900669 0.694533 Mn\n0.995010 0.104738 0.302349 Mn\n0.996461 0.306766 0.895853 Co\n0.013841 0.702620 0.105714 Co\n0.491039 0.986386 0.001062 Co\n0.223782 0.134792 0.454851 O\n0.226469 0.973632 0.843327 O\n0.772322 0.870197 0.542391 O\n0.767834 0.653275 0.930754 O\n0.247969 0.769188 0.254528 O\n0.224386 0.563677 0.666471 O\n0.765652 0.432751 0.343317 O\n0.764873 0.226779 0.762579 O\n0.227316 0.335443 0.052346 O\n0.770883 0.063476 0.141959 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.716621171007049,
"density_atomic": 0.11801267531664955,
"volume": 169.47332094909592,
"volume_molar": 5.102960969100561,
"formula_full": "Li5 Mn2 Co3 O10",
"formula_reduced": "Li5Mn2Co3O10",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 1
},
{
"id": "jvasp-114682",
"created_at": "2022-09-04T14:38:42.883584Z",
"updated_at": "2022-09-04T14:38:42.883611Z",
"structure_string": "H2 C1 O1\n1.0\n2.508715 -1.634986 0.323291\n2.508715 1.634986 0.323291\n-0.983809 0.000000 4.004842\nH C O\n2 1 1\ndirect\n0.760116 0.760116 0.278050 H\n0.456690 0.456690 0.814033 H\n0.654064 0.654064 0.718777 C\n0.600191 0.600191 0.399140 O\n",
"nsites": 4,
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"elements": [
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],
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"volume": 33.893468382792015,
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"formula_full": "H2 C1 O1",
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"formula_anonymous": "ABC2",
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"spacegroup": 8
}
]
}