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{
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"results": [
{
"id": "jvasp-21130",
"created_at": "2022-09-04T14:37:30.727359Z",
"updated_at": "2022-09-04T14:37:30.727383Z",
"structure_string": "Na4 Cd6 Si6 O20\n1.0\n5.157379 -0.000000 0.000000\n-2.578689 8.312827 -0.566225\n0.000000 0.054606 11.066865\nNa Cd Si O\n4 6 6 20\ndirect\n0.285070 0.092202 0.467575 Na\n0.192869 0.907799 0.032426 Na\n0.714930 0.907799 0.532426 Na\n0.807131 0.092202 0.967575 Na\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.056206 0.684842 0.293804 Cd\n0.371363 0.315159 0.206196 Cd\n0.943795 0.315159 0.706197 Cd\n0.628637 0.684842 0.793804 Cd\n0.814732 0.000000 0.250000 Si\n0.459168 0.300908 0.899441 Si\n0.540833 0.699093 0.100560 Si\n0.841739 0.300908 0.399441 Si\n0.185268 0.000000 0.750000 Si\n0.158261 0.699093 0.600560 Si\n0.589834 0.294375 0.033793 O\n0.295460 0.705626 0.466207 O\n0.163413 0.312768 0.397228 O\n0.970291 0.907684 0.848778 O\n0.850646 0.687232 0.102772 O\n0.836587 0.687233 0.602772 O\n0.149355 0.312768 0.897229 O\n0.755078 0.440962 0.328831 O\n0.314117 0.559039 0.171170 O\n0.244922 0.559039 0.671170 O\n0.410166 0.705626 0.966207 O\n0.685884 0.440962 0.828831 O\n0.545839 0.875848 0.172764 O\n0.330011 0.875849 0.672764 O\n0.454161 0.124152 0.827237 O\n0.937392 0.907684 0.348778 O\n0.029709 0.092317 0.151223 O\n0.062609 0.092317 0.651223 O\n0.669990 0.124152 0.327237 O\n0.704541 0.294375 0.533794 O\n",
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"formula_full": "Na4 Cd6 Si6 O20",
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{
"id": "jvasp-10294",
"created_at": "2022-09-04T14:37:07.309968Z",
"updated_at": "2022-09-04T14:37:07.309990Z",
"structure_string": "Rb2 Na4 B2 O6\n1.0\n5.560749 0.000000 0.000000\n0.000000 5.695351 0.000000\n0.000000 0.000000 6.106151\nRb Na B O\n2 4 2 6\ndirect\n0.887037 0.500000 0.000000 Rb\n0.112963 0.000000 0.500000 Rb\n0.364635 0.500000 0.268408 Na\n0.364635 0.500000 0.731592 Na\n0.635365 0.000000 0.231592 Na\n0.635365 0.000000 0.768408 Na\n0.786829 0.500000 0.500000 B\n0.213172 0.000000 0.000000 B\n0.655087 0.289684 0.500000 O\n0.344913 0.210316 0.000000 O\n0.035987 0.500000 0.500000 O\n0.964013 0.000000 0.000000 O\n0.344913 0.789684 0.000000 O\n0.655087 0.710316 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07239468936472226,
"volume": 193.38435074247533,
"volume_molar": 8.31848414965998,
"formula_full": "Rb2 Na4 B2 O6",
"formula_reduced": "RbNa2BO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 59
},
{
"id": "jvasp-103865",
"created_at": "2022-09-04T14:37:07.318831Z",
"updated_at": "2022-09-04T14:37:07.318858Z",
"structure_string": "Sn1 H8 C5 O4\n1.0\n4.855748 0.110145 -0.000227\n-0.939858 5.580504 -1.812035\n0.020906 -0.132954 6.576329\nSn H C O\n1 8 5 4\ndirect\n0.121733 0.124630 0.897549 Sn\n0.242285 0.048470 0.268170 H\n0.083525 0.773208 0.072166 H\n0.465431 0.500978 0.858581 H\n0.443624 0.885381 0.052623 H\n0.170718 0.425544 0.670419 H\n0.445905 0.571941 0.438649 H\n0.623952 0.725037 0.275602 H\n0.455997 0.249914 0.616730 H\n0.330347 0.355519 0.739948 C\n0.238314 0.933765 0.100588 C\n0.787337 0.398458 0.271282 C\n0.832035 0.789103 0.572047 C\n0.651312 0.621318 0.383642 C\n0.724044 0.942006 0.729036 O\n0.880258 0.391127 0.081091 O\n0.802951 0.243343 0.356963 O\n0.092782 0.790208 0.577524 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.3437422948312547,
"density_atomic": 0.10128919089812767,
"volume": 177.70899185189097,
"volume_molar": 5.945492018054336,
"formula_full": "Sn1 H8 C5 O4",
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"formula_anonymous": "AB4C5D8",
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},
{
"id": "jvasp-21825",
"created_at": "2022-09-04T14:37:30.082609Z",
"updated_at": "2022-09-04T14:37:30.082636Z",
"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
"nsites": 24,
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],
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"density": 3.9299755671369394,
"density_atomic": 0.08778560967663594,
"volume": 273.39332822777646,
"volume_molar": 6.860054605968964,
"formula_full": "Ba2 Be4 Si4 O14",
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"formula_anonymous": "AB2C2D7",
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},
{
"id": "jvasp-9977",
"created_at": "2022-09-04T14:37:18.321803Z",
"updated_at": "2022-09-04T14:37:18.321824Z",
"structure_string": "Sr6 Ga2 O8 F2\n1.0\n6.047642 -0.000000 -3.098023\n-1.587022 5.835695 -3.098023\n0.013522 0.017691 7.478201\nSr Ga O F\n6 2 8 2\ndirect\n0.250000 0.250000 0.500000 Sr\n0.166089 0.666089 0.000000 Sr\n0.333911 0.166089 0.000000 Sr\n0.666089 0.833910 0.000000 Sr\n0.833911 0.333911 0.000000 Sr\n0.750000 0.749999 0.500000 Sr\n0.250000 0.749999 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.495348 0.995347 0.288098 O\n0.995348 0.792749 0.288098 O\n0.292750 0.495348 0.288098 O\n0.004652 0.207250 0.711902 O\n0.707249 0.504652 0.711902 O\n0.504652 0.004652 0.711902 O\n0.207250 0.707249 0.711902 O\n0.792750 0.292750 0.288098 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "F-Ga-O-Sr",
"density": 5.21635855145308,
"density_atomic": 0.06803106196030848,
"volume": 264.5850216258829,
"volume_molar": 8.852045795659505,
"formula_full": "Sr6 Ga2 O8 F2",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 140
},
{
"id": "jvasp-9500",
"created_at": "2022-09-04T14:37:07.673498Z",
"updated_at": "2022-09-04T14:37:07.673527Z",
"structure_string": "Mg2 Co2 Si2 O10\n1.0\n4.997891 -0.281086 0.146753\n-1.507835 5.174268 -0.047670\n-1.410011 -2.242407 6.058182\nMg Co Si O\n2 2 2 10\ndirect\n0.370271 0.215189 0.772055 Mg\n0.638228 0.774648 0.257045 Mg\n0.004248 0.494919 0.514554 Co\n0.004251 0.494923 0.014554 Co\n0.703536 0.819021 0.760867 Si\n0.304959 0.170819 0.268244 Si\n0.702634 0.632462 0.923986 O\n0.994928 0.851807 0.669019 O\n0.305866 0.357384 0.105122 O\n0.013570 0.138033 0.360088 O\n0.592786 0.289360 0.487845 O\n0.304416 0.865225 0.132074 O\n0.415708 0.700489 0.541266 O\n0.704086 0.124619 0.897036 O\n0.899975 0.555234 0.266335 O\n0.108524 0.434607 0.762773 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.096303451995744,
"density_atomic": 0.1031504343724747,
"volume": 155.11325858526428,
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"formula_full": "Mg2 Co2 Si2 O10",
"formula_reduced": "MgCoSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-102603",
"created_at": "2022-09-04T14:37:11.626016Z",
"updated_at": "2022-09-04T14:37:11.626042Z",
"structure_string": "Sr2 La1 Ta1 O6\n1.0\n5.286176 -0.000000 3.051975\n1.762059 4.983855 3.051975\n-0.000000 -0.000000 6.103950\nSr La Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.749999 0.750001 Sr\n0.500001 0.500000 0.500001 La\n0.000000 0.000000 0.000000 Ta\n0.769299 0.230702 0.230702 O\n0.230703 0.769297 0.769299 O\n0.230703 0.769297 0.230703 O\n0.769299 0.230702 0.769299 O\n0.230702 0.230702 0.769298 O\n0.769299 0.769297 0.230703 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.10357859454637,
"density_atomic": 0.062184481204053184,
"volume": 160.8118264617475,
"volume_molar": 9.684314548253361,
"formula_full": "Sr2 La1 Ta1 O6",
"formula_reduced": "Sr2LaTaO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.303072782,
"spacegroup": 225
},
{
"id": "jvasp-57311",
"created_at": "2022-09-04T14:37:18.275926Z",
"updated_at": "2022-09-04T14:37:18.275951Z",
"structure_string": "Na2 V2 Cd2 O8\n1.0\n5.580758 0.058799 0.000000\n-2.325268 5.073603 0.000000\n-0.000000 0.000000 6.853633\nNa V Cd O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.860090 0.139911 0.750000 V\n0.139910 0.860089 0.250000 V\n0.180008 0.819991 0.750000 Cd\n0.819992 0.180009 0.250000 Cd\n0.801001 0.743050 0.250000 O\n0.256950 0.198999 0.250000 O\n0.249726 0.750273 0.454763 O\n0.249726 0.750273 0.045236 O\n0.750274 0.249726 0.545236 O\n0.750274 0.249726 0.954763 O\n0.198999 0.256950 0.750000 O\n0.743050 0.801001 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07179686364858726,
"volume": 194.99459013312313,
"volume_molar": 8.38774906585839,
"formula_full": "Na2 V2 Cd2 O8",
"formula_reduced": "NaVCdO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-35403",
"created_at": "2022-09-04T14:37:30.148698Z",
"updated_at": "2022-09-04T14:37:30.148712Z",
"structure_string": "Y2 Re2 Si2 C1\n1.0\n0.000000 -3.995269 0.000000\n4.366733 -1.997635 -3.329377\n4.355413 -1.997635 3.624104\nY Re Si C\n2 2 2 1\ndirect\n0.427940 0.845087 0.299031 Y\n0.572058 0.154914 0.700967 Y\n0.793231 0.321134 0.092403 Re\n0.206767 0.678866 0.907596 Re\n0.857432 0.603464 0.681669 Si\n0.142566 0.396536 0.318329 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
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],
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"density": 8.475361499356534,
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"volume": 121.16175184415391,
"volume_molar": 10.423616061909776,
"formula_full": "Y2 Re2 Si2 C1",
"formula_reduced": "Y2Re2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
},
{
"id": "jvasp-54828",
"created_at": "2022-09-04T14:37:31.217496Z",
"updated_at": "2022-09-04T14:37:31.217513Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n0.000000 5.794493 -0.005911\n6.931587 0.000000 0.000000\n0.000000 -0.001405 -5.907588\nLi Ca Ga N\n4 4 4 8\ndirect\n0.632941 0.105177 0.588925 Li\n0.367058 0.894823 0.411075 Li\n0.632942 0.394823 0.088925 Li\n0.367057 0.605177 0.911075 Li\n0.021610 0.626998 0.243159 Ca\n0.978389 0.373003 0.756841 Ca\n0.021609 0.873003 0.743159 Ca\n0.978390 0.126998 0.256841 Ca\n0.623940 0.859534 0.080070 Ga\n0.623939 0.640466 0.580070 Ga\n0.376059 0.140466 0.919930 Ga\n0.376059 0.359534 0.419930 Ga\n0.259954 0.135627 0.595658 N\n0.740044 0.635627 0.904342 N\n0.722842 0.111994 0.928265 N\n0.740045 0.864374 0.404342 N\n0.722842 0.388006 0.428265 N\n0.277157 0.888006 0.071735 N\n0.277157 0.611994 0.571735 N\n0.259954 0.364374 0.095658 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Ga",
"N"
],
"chemical_system": "Ca-Ga-Li-N",
"density": 4.052149281660943,
"density_atomic": 0.08428912967367055,
"volume": 237.27852069929978,
"volume_molar": 7.144623254878784,
"formula_full": "Li4 Ca4 Ga4 N8",
"formula_reduced": "LiCaGaN2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.982451849,
"spacegroup": 14
},
{
"id": "jvasp-52874",
"created_at": "2022-09-04T14:37:06.351986Z",
"updated_at": "2022-09-04T14:37:06.352010Z",
"structure_string": "Ba2 H8 Br4 O4\n1.0\n4.828167 3.545454 -2.090145\n-4.828167 3.545454 2.090145\n-0.007890 0.000000 8.367172\nBa H Br O\n2 8 4 4\ndirect\n0.899191 0.899191 0.750000 Ba\n0.100808 0.100808 0.250000 Ba\n0.604941 0.753266 0.368133 H\n0.395058 0.246733 0.631867 H\n0.246733 0.395058 0.868132 H\n0.753266 0.604941 0.131867 H\n0.590354 0.767336 0.049572 H\n0.232663 0.409645 0.549572 H\n0.409645 0.232663 0.950428 H\n0.767336 0.590354 0.450428 H\n0.741728 0.304926 0.852481 Br\n0.304926 0.741728 0.647519 Br\n0.258271 0.695073 0.147519 Br\n0.695073 0.258271 0.352481 Br\n0.748509 0.762709 0.058287 O\n0.251490 0.237290 0.941712 O\n0.237290 0.251490 0.558287 O\n0.762709 0.748509 0.441712 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Br-H-O",
"density": 3.864147419711865,
"density_atomic": 0.0628618267693806,
"volume": 286.3422990559293,
"volume_molar": 9.579964613649006,
"formula_full": "Ba2 H8 Br4 O4",
"formula_reduced": "BaH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.768442353333333,
"spacegroup": 15
},
{
"id": "jvasp-49589",
"created_at": "2022-09-04T14:37:18.155163Z",
"updated_at": "2022-09-04T14:37:18.155184Z",
"structure_string": "Mg4 Nb4 Fe2 O16\n1.0\n-5.172585 -0.000024 0.000114\n-0.000188 -5.990417 -0.000909\n0.157467 2.993312 9.520347\nMg Nb Fe O\n4 4 2 16\ndirect\n0.754541 0.588227 0.459041 Mg\n0.748534 0.129944 0.542429 Mg\n0.248544 0.411444 0.542454 Mg\n0.254550 0.869726 0.459061 Mg\n0.749409 0.716730 0.770697 Nb\n0.753671 0.946758 0.230785 Nb\n0.253656 0.282929 0.230795 Nb\n0.249390 0.052899 0.770700 Nb\n0.251531 0.642238 0.000749 Fe\n0.751525 0.357409 0.000739 Fe\n0.888998 0.452819 0.619135 O\n0.614083 0.834426 0.382352 O\n0.114075 0.546853 0.382354 O\n0.388996 0.165241 0.619138 O\n0.045184 0.084278 0.375644 O\n0.457889 0.709389 0.625834 O\n0.086166 0.319393 0.883939 O\n0.911201 0.183863 0.138519 O\n0.916882 0.680264 0.117542 O\n0.586176 0.563474 0.883940 O\n0.591852 0.046077 0.862968 O\n0.957889 0.915384 0.625840 O\n0.411209 0.953569 0.138524 O\n0.091858 0.815794 0.862970 O\n0.416874 0.436161 0.117540 O\n0.545186 0.290276 0.375655 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Mg-Nb-O",
"density": 4.70903147065381,
"density_atomic": 0.08814068900614883,
"volume": 294.9829448030092,
"volume_molar": 6.832418520780893,
"formula_full": "Mg4 Nb4 Fe2 O16",
"formula_reduced": "Mg2Nb2FeO8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.8258392615384613,
"spacegroup": 15
}
]
}