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{
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"results": [
{
"id": "jvasp-44387",
"created_at": "2022-09-04T14:38:13.470826Z",
"updated_at": "2022-09-04T14:38:13.470852Z",
"structure_string": "Li4 Co3 Ni5 O16\n1.0\n5.631727 -0.000964 0.007344\n-2.809737 -4.880713 -0.008602\n-0.015812 -0.006299 -9.151922\nLi Co Ni O\n4 3 5 16\ndirect\n0.331285 0.668748 0.100320 Li\n0.999854 0.000115 0.003847 Li\n0.002904 -0.002829 0.504561 Li\n0.666255 0.333751 0.601068 Li\n0.659873 0.829278 0.787110 Co\n0.170706 0.340111 0.787111 Co\n0.829720 0.170337 0.286269 Co\n0.338000 0.170468 0.285719 Ni\n0.829591 0.662061 0.285721 Ni\n0.667056 0.332953 0.010617 Ni\n0.168892 0.831094 0.786390 Ni\n0.334310 0.665721 0.512253 Ni\n0.836544 0.675465 0.902334 O\n0.666021 0.334040 0.388937 O\n0.520522 0.039046 0.161173 O\n0.960995 0.479526 0.161171 O\n0.164944 0.835119 0.400900 O\n0.837982 0.162010 0.899817 O\n0.038800 0.518206 0.661047 O\n0.481771 0.518203 0.664306 O\n0.161057 0.323053 0.402496 O\n-0.000619 0.000676 0.192745 O\n-0.000631 0.000600 0.692537 O\n0.332725 0.667273 0.890574 O\n0.518437 0.481619 0.157235 O\n0.677010 0.839006 0.402501 O\n0.481781 0.961199 0.661053 O\n0.324510 0.163439 0.902344 O\n",
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],
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"volume": 251.58149152683126,
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"formula_full": "Li4 Co3 Ni5 O16",
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"formula_anonymous": "A3B4C5D16",
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{
"id": "jvasp-110098",
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"updated_at": "2022-09-04T14:38:19.787241Z",
"structure_string": "K1 Tl2 Ga1 F6\n1.0\n5.408368 -0.000000 3.122522\n1.802789 5.099058 3.122522\n-0.000000 -0.000000 6.245045\nK Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.250000 0.250000 0.249999 Tl\n0.750000 0.750000 0.749998 Tl\n0.000000 0.000000 0.000000 Ga\n0.782639 0.217362 0.217361 F\n0.217362 0.782639 0.782637 F\n0.217362 0.782639 0.217361 F\n0.782639 0.217362 0.782637 F\n0.217362 0.217362 0.782637 F\n0.782639 0.782639 0.217361 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
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"F"
],
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"density_atomic": 0.05806417254548909,
"volume": 172.2232413140086,
"volume_molar": 10.37152601336407,
"formula_full": "K1 Tl2 Ga1 F6",
"formula_reduced": "KTl2GaF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-44523",
"created_at": "2022-09-04T14:38:05.467393Z",
"updated_at": "2022-09-04T14:38:05.467430Z",
"structure_string": "Li2 Cr2 Sn2 O8\n1.0\n6.283683 0.000000 0.000000\n3.141841 5.228053 0.041495\n3.141841 1.781805 4.915224\nLi Cr Sn O\n2 2 2 8\ndirect\n0.124707 0.125292 0.125293 Li\n0.875292 0.874706 0.874708 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.499999 0.500000 Sn\n0.500000 0.499999 0.500000 Sn\n0.275482 0.258316 0.258316 O\n0.263560 0.250751 0.722130 O\n0.263560 0.722129 0.250752 O\n0.707884 0.258316 0.258316 O\n0.292116 0.741683 0.741684 O\n0.736440 0.749247 0.277870 O\n0.736440 0.277869 0.749248 O\n0.724518 0.741683 0.741684 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.9843687457731765,
"density_atomic": 0.08695245183533787,
"volume": 161.00753577957576,
"volume_molar": 6.92578602775244,
"formula_full": "Li2 Cr2 Sn2 O8",
"formula_reduced": "LiCrSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.2448947285714294,
"spacegroup": 74
},
{
"id": "jvasp-12584",
"created_at": "2022-09-04T14:38:09.940998Z",
"updated_at": "2022-09-04T14:38:09.941029Z",
"structure_string": "Rb4 H2 Br2 O2\n1.0\n0.000000 6.871740 0.099452\n4.457018 0.000000 0.000000\n0.000000 -2.681023 -8.477584\nRb H Br O\n4 2 2 2\ndirect\n0.717292 0.750000 0.963108 Rb\n0.292928 0.250000 0.615087 Rb\n0.707072 0.750000 0.384913 Rb\n0.282709 0.250000 0.036892 Rb\n0.843788 0.250000 0.212036 H\n0.156212 0.750000 0.787963 H\n0.822435 0.250000 0.698348 Br\n0.177565 0.750000 0.301652 Br\n0.693835 0.250000 0.171950 O\n0.306165 0.750000 0.828049 O\n",
"nsites": 10,
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"elements": [
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"H",
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"O"
],
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"density_atomic": 0.038690923323654376,
"volume": 258.4585515405967,
"volume_molar": 15.564737780031884,
"formula_full": "Rb4 H2 Br2 O2",
"formula_reduced": "Rb2HBrO",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.3270975209999997,
"spacegroup": 11
},
{
"id": "jvasp-109484",
"created_at": "2022-09-04T14:38:19.028322Z",
"updated_at": "2022-09-04T14:38:19.028344Z",
"structure_string": "K1 Na2 As1 F6\n1.0\n5.496889 -0.000000 3.173630\n1.832296 5.182516 3.173630\n-0.000000 -0.000000 6.347260\nK Na As F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 As\n0.771743 0.228257 0.228257 F\n0.228257 0.228257 0.771743 F\n0.228257 0.771744 0.771742 F\n0.228257 0.771744 0.228256 F\n0.771743 0.228257 0.771743 F\n0.771744 0.771744 0.228256 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.516168244907893,
"density_atomic": 0.05530394254661386,
"volume": 180.81893513416935,
"volume_molar": 10.889170794512774,
"formula_full": "K1 Na2 As1 F6",
"formula_reduced": "KNa2AsF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-34408",
"created_at": "2022-09-04T14:38:06.040376Z",
"updated_at": "2022-09-04T14:38:06.040409Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"F"
],
"chemical_system": "Cr-F-Mn-Na",
"density": 3.450481272258493,
"density_atomic": 0.07667181858401241,
"volume": 352.1502489264032,
"volume_molar": 7.854438398903107,
"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.6736872595977015,
"spacegroup": 150
},
{
"id": "jvasp-46237",
"created_at": "2022-09-04T14:38:09.961327Z",
"updated_at": "2022-09-04T14:38:09.961346Z",
"structure_string": "Li4 Cr1 Fe3 O8\n1.0\n4.268867 2.464631 -0.000113\n2.844053 -1.640080 4.734111\n2.842545 -4.923431 -0.000191\nLi Cr Fe O\n4 1 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.507099 -0.001059 0.250531 Li\n0.492902 0.001059 0.749469 Li\n-0.000000 0.499999 0.000001 Cr\n0.000000 0.500000 0.500000 Fe\n0.500003 0.500000 0.255339 Fe\n0.499998 0.500000 0.744660 Fe\n0.244248 0.273494 0.367206 O\n0.244244 0.273493 0.859277 O\n0.735168 0.276381 0.111797 O\n0.254787 0.727472 0.386274 O\n0.264834 0.723620 0.888203 O\n0.755757 0.726508 0.140723 O\n0.745213 0.272530 0.613725 O\n0.755753 0.726507 0.632794 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.6972812113952305,
"density_atomic": 0.12060077717585992,
"volume": 132.66912846398012,
"volume_molar": 4.993451038228818,
"formula_full": "Li4 Cr1 Fe3 O8",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.77973824375,
"spacegroup": 12
},
{
"id": "jvasp-44525",
"created_at": "2022-09-04T14:38:09.964189Z",
"updated_at": "2022-09-04T14:38:09.964204Z",
"structure_string": "Li4 Fe3 Te1 O12\n1.0\n0.000000 4.788770 -0.012102\n8.097378 0.000000 0.000000\n0.000000 -0.075143 -4.917047\nLi Fe Te O\n4 3 1 12\ndirect\n0.000000 0.698616 0.000000 Li\n0.500000 0.802056 -0.000000 Li\n0.000000 0.333537 0.500000 Li\n0.500000 0.204215 0.500000 Li\n0.500000 0.424671 -0.000000 Fe\n0.000000 0.897085 0.500000 Fe\n0.500000 0.606791 0.500000 Fe\n0.000000 0.101778 0.000000 Te\n0.794054 0.918051 0.175583 O\n0.304945 0.433983 0.313486 O\n0.207480 0.079392 0.336285 O\n0.246664 0.755231 0.357349 O\n0.753336 0.755231 0.642651 O\n0.301205 0.587089 0.817630 O\n0.695055 0.433983 0.686514 O\n0.205947 0.918051 0.824417 O\n0.698796 0.587089 0.182370 O\n0.252030 0.262420 0.839046 O\n0.792520 0.079392 0.663715 O\n0.747971 0.262420 0.160954 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.484102680502241,
"density_atomic": 0.10489154239243963,
"volume": 190.6731424081105,
"volume_molar": 5.741302513665834,
"formula_full": "Li4 Fe3 Te1 O12",
"formula_reduced": "Li4Fe3TeO12",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.634687313333333,
"spacegroup": 3
},
{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 7.262011915750071,
"density_atomic": 0.06690475938587699,
"volume": 448.3985933941306,
"volume_molar": 9.001064820018202,
"formula_full": "Ba6 Ca2 Ir4 O18",
"formula_reduced": "Ba3CaIr2O9",
"formula_anonymous": "AB2C3D9",
"energy_above_hull": 2.319828135333333,
"spacegroup": 194
},
{
"id": "jvasp-35186",
"created_at": "2022-09-04T14:38:05.481203Z",
"updated_at": "2022-09-04T14:38:05.481230Z",
"structure_string": "Na2 Ga2 Ge4 O12\n1.0\n0.062123 0.000000 5.487899\n-4.789826 4.429335 1.447863\n-4.789826 -4.429335 1.447863\nNa Ga Ge O\n2 2 4 12\ndirect\n0.749999 0.691827 0.308174 Na\n0.249999 0.308174 0.691827 Na\n0.749999 0.093974 0.906028 Ga\n0.249999 0.906027 0.093974 Ga\n0.725803 0.614722 0.808779 Ge\n0.774195 0.191223 0.385280 Ge\n0.274195 0.385279 0.191223 Ge\n0.225803 0.808778 0.614722 Ge\n0.010069 0.337617 0.388185 O\n0.489929 0.611816 0.662384 O\n0.125634 0.979249 0.814406 O\n0.374365 0.185595 0.020752 O\n0.874365 0.020753 0.185595 O\n0.676659 0.085225 0.634067 O\n0.323339 0.914776 0.365934 O\n0.176659 0.634067 0.085225 O\n0.510069 0.388185 0.337618 O\n0.823339 0.365934 0.914776 O\n0.625634 0.814406 0.979249 O\n-0.010071 0.662384 0.611816 O\n",
"nsites": 20,
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"elements": [
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"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-Na-O",
"density": 4.747156787719783,
"density_atomic": 0.08559572891823504,
"volume": 233.65651829549716,
"volume_molar": 7.0355622133349955,
"formula_full": "Na2 Ga2 Ge4 O12",
"formula_reduced": "NaGa(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-44721",
"created_at": "2022-09-04T14:38:09.969981Z",
"updated_at": "2022-09-04T14:38:09.969991Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n5.766875 0.000000 0.000000\n2.883437 4.952762 0.039649\n2.883437 1.688303 4.656292\nLi Mn Ni O\n2 2 2 8\ndirect\n0.122077 0.127923 0.127923 Li\n0.877923 0.872076 0.872077 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000001 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.265205 0.263033 0.263033 O\n0.266392 0.256306 0.710910 O\n0.266392 0.710910 0.256306 O\n0.708729 0.263033 0.263033 O\n0.291272 0.736966 0.736967 O\n0.733608 0.743693 0.289090 O\n0.733609 0.289089 0.743693 O\n0.734796 0.736966 0.736967 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.622474730888727,
"density_atomic": 0.10557528687281016,
"volume": 132.6067909895072,
"volume_molar": 5.704119721933657,
"formula_full": "Li2 Mn2 Ni2 O8",
"formula_reduced": "LiMnNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.3212176630541874,
"spacegroup": 74
},
{
"id": "jvasp-44686",
"created_at": "2022-09-04T14:38:13.312744Z",
"updated_at": "2022-09-04T14:38:13.312757Z",
"structure_string": "Li2 Mn1 Cr1 O4\n1.0\n5.155457 -0.153035 0.000000\n2.118682 4.702483 -0.000000\n-3.637069 -2.274724 2.863480\nLi Mn Cr O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250001 0.500000 Cr\n0.517017 0.017018 0.500000 O\n0.231448 0.231448 0.000000 O\n0.982982 0.482984 0.500000 O\n0.768552 0.768553 1.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.362395527530338,
"density_atomic": 0.11371864111800054,
"volume": 70.34906433412947,
"volume_molar": 5.295649596930291,
"formula_full": "Li2 Mn1 Cr1 O4",
"formula_reduced": "Li2MnCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.657117330172414,
"spacegroup": 119
}
]
}