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"results": [
{
"id": "jvasp-111841",
"created_at": "2022-09-04T14:38:42.321777Z",
"updated_at": "2022-09-04T14:38:42.321800Z",
"structure_string": "Li1 Mn2 P2 H4 O10\n1.0\n4.945232 0.065733 -1.222388\n-1.215496 5.022636 -1.330381\n0.025502 -0.096369 7.532633\nLi Mn P H O\n1 2 2 4 10\ndirect\n0.090104 0.394722 0.920474 Li\n0.989392 0.489936 0.494484 Mn\n0.512276 0.008002 0.002665 Mn\n0.427171 0.588936 0.256399 P\n0.568392 0.424180 0.746629 P\n0.884932 0.936215 0.293593 H\n0.075295 0.124821 0.207118 H\n0.116639 0.023417 0.686326 H\n0.925071 0.855662 0.786537 H\n0.669552 0.729823 0.844941 O\n0.243966 0.346706 0.688911 O\n0.319617 0.286212 0.133877 O\n0.747705 0.662384 0.333977 O\n0.328700 0.738831 0.110788 O\n0.690820 0.280438 0.891007 O\n0.296738 0.650502 0.422202 O\n0.103188 0.878622 0.747141 O\n0.678372 0.339379 0.571255 O\n0.907053 0.103712 0.254526 O\n",
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"density_atomic": 0.1015633930057236,
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"volume_molar": 5.929440304993181,
"formula_full": "Li1 Mn2 P2 H4 O10",
"formula_reduced": "LiMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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"spacegroup": 1
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{
"id": "jvasp-112707",
"created_at": "2022-09-04T14:38:42.438900Z",
"updated_at": "2022-09-04T14:38:42.438931Z",
"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 7.621442598836162,
"density_atomic": 0.06505698616524666,
"volume": 461.1341804829249,
"volume_molar": 9.256716480384728,
"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
"formula_reduced": "Ba3BiIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy_above_hull": 2.4344376873333333,
"spacegroup": 9
},
{
"id": "jvasp-44395",
"created_at": "2022-09-04T14:38:31.198959Z",
"updated_at": "2022-09-04T14:38:31.198992Z",
"structure_string": "Li2 Sc1 Fe1 Si4 O12\n1.0\n4.829954 4.367711 0.010626\n-4.829954 4.367711 -0.010626\n-1.811237 0.000000 5.015968\nLi Sc Fe Si O\n2 1 1 4 12\ndirect\n0.745601 0.745601 0.750000 Li\n0.246502 0.246502 0.250000 Li\n0.092720 0.092720 0.750000 Sc\n0.905204 0.905205 0.250000 Fe\n0.209682 0.611626 0.758633 Si\n0.394534 0.790587 0.266886 Si\n0.611626 0.209683 0.741368 Si\n0.790586 0.394534 0.233115 Si\n0.887564 0.636219 0.158514 O\n0.664346 0.368021 0.469834 O\n0.374088 0.114095 0.653924 O\n0.627350 0.353074 0.959248 O\n0.368021 0.664346 0.030166 O\n0.200689 0.962133 0.164782 O\n0.353074 0.627351 0.540753 O\n0.114094 0.374089 0.846077 O\n0.791126 0.024839 0.866726 O\n0.024838 0.791126 0.633274 O\n0.636219 0.887564 0.341486 O\n0.962133 0.200689 0.335218 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.2851481796575452,
"density_atomic": 0.09442858473816641,
"volume": 211.80027271886394,
"volume_molar": 6.377455276596932,
"formula_full": "Li2 Sc1 Fe1 Si4 O12",
"formula_reduced": "Li2ScFe(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy_above_hull": 2.9535368575,
"spacegroup": 5
},
{
"id": "jvasp-45173",
"created_at": "2022-09-04T14:38:35.308691Z",
"updated_at": "2022-09-04T14:38:35.308717Z",
"structure_string": "Li4 Mn3 V2 Ni3 O16\n1.0\n5.723643 -0.000170 0.000611\n-2.861567 5.009440 0.025663\n-0.000935 -0.175359 9.316673\nLi Mn V Ni O\n4 3 2 3 16\ndirect\n0.335942 0.671901 0.100419 Li\n0.002021 0.004084 0.008792 Li\n0.997678 0.995382 0.501802 Li\n0.667933 0.335885 0.601489 Li\n0.165788 0.824841 0.783628 Mn\n0.659027 0.824838 0.783624 Mn\n0.824642 0.649298 0.280632 Mn\n0.329570 0.659166 0.500520 V\n0.654949 0.309934 0.010232 V\n0.829833 0.170059 0.287388 Ni\n0.169589 0.339202 0.785874 Ni\n0.340208 0.170060 0.287391 Ni\n0.835931 0.671897 0.898820 O\n0.340535 0.165660 0.907260 O\n0.670721 0.341470 0.393399 O\n0.965240 0.494972 0.154448 O\n0.529720 0.494981 0.154452 O\n0.170755 0.341529 0.417810 O\n0.491203 0.533148 0.659404 O\n0.482348 0.964713 0.665379 O\n0.654368 0.815962 0.407343 O\n0.994889 0.989785 0.197751 O\n0.995022 0.990055 0.691257 O\n0.340320 0.680675 0.891757 O\n0.522860 0.045735 0.147275 O\n0.161573 0.815958 0.407342 O\n0.041926 0.533147 0.659406 O\n0.825099 0.165658 0.907257 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"V",
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"O"
],
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"density": 4.5159186207252695,
"density_atomic": 0.10480945239303312,
"volume": 267.1514769011541,
"volume_molar": 5.745799279073711,
"formula_full": "Li4 Mn3 V2 Ni3 O16",
"formula_reduced": "Li4Mn3V2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.951830475862069,
"spacegroup": 8
},
{
"id": "jvasp-111725",
"created_at": "2022-09-04T14:38:41.646876Z",
"updated_at": "2022-09-04T14:38:41.646901Z",
"structure_string": "V2 Fe2 Pb1 O8 F2\n1.0\n5.061869 0.031769 1.841515\n1.559366 4.815798 1.841515\n-0.153261 -0.112206 7.778642\nV Fe Pb O F\n2 2 1 8 2\ndirect\n0.559879 0.559878 0.250672 V\n0.440123 0.440122 0.749328 V\n0.500000 -0.000000 0.500000 Fe\n0.000001 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Pb\n0.670409 0.670408 0.405128 O\n0.329592 0.329592 0.594872 O\n0.302058 0.302057 0.965881 O\n0.697943 0.697943 0.034119 O\n0.682979 0.198124 0.281007 O\n0.317023 0.801876 0.718993 O\n0.801877 0.317021 0.718993 O\n0.198124 0.682978 0.281007 O\n0.832311 0.832311 0.591619 F\n0.167690 0.167689 0.408381 F\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "F-Fe-O-Pb-V",
"density": 5.093074695992752,
"density_atomic": 0.07840757133568696,
"volume": 191.3080553889417,
"volume_molar": 7.680560253827223,
"formula_full": "V2 Fe2 Pb1 O8 F2",
"formula_reduced": "V2Fe2Pb(O4F)2",
"formula_anonymous": "AB2C2D2E8",
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"spacegroup": 12
},
{
"id": "jvasp-44794",
"created_at": "2022-09-04T14:38:35.516422Z",
"updated_at": "2022-09-04T14:38:35.516439Z",
"structure_string": "Na4 Fe2 As2 C2 O14\n1.0\n0.000000 5.252936 -0.032520\n6.770586 0.000000 0.000000\n0.000000 -0.074676 -9.018140\nNa Fe As C O\n4 2 2 2 14\ndirect\n0.771793 0.497818 0.216392 Na\n0.771793 0.002182 0.216392 Na\n0.228207 0.502182 0.783608 Na\n0.228207 0.997819 0.783608 Na\n0.215107 0.250000 0.352721 Fe\n0.784893 0.750000 0.647279 Fe\n0.290868 0.750000 0.422891 As\n0.709132 0.250000 0.577109 As\n0.282627 0.250000 0.072599 C\n0.717373 0.750000 0.927401 C\n0.536981 0.750000 0.825070 O\n0.798323 0.045343 0.674837 O\n0.798323 0.454658 0.674837 O\n0.157138 0.750000 0.597168 O\n0.379580 0.250000 0.551559 O\n0.620420 0.750000 0.448441 O\n0.053030 0.250000 0.127167 O\n0.201677 0.545343 0.325163 O\n0.201677 0.954658 0.325163 O\n0.463019 0.250000 0.174930 O\n0.946970 0.750000 0.872833 O\n0.667832 0.750000 0.063853 O\n0.842862 0.250000 0.402832 O\n0.332168 0.250000 0.936147 O\n",
"nsites": 24,
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],
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"density": 3.1140166811806873,
"density_atomic": 0.0748244678922645,
"volume": 320.7506939381946,
"volume_molar": 8.048357615681194,
"formula_full": "Na4 Fe2 As2 C2 O14",
"formula_reduced": "Na2FeAsCO7",
"formula_anonymous": "ABCD2E7",
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"spacegroup": 11
},
{
"id": "jvasp-120553",
"created_at": "2022-09-04T14:38:45.436278Z",
"updated_at": "2022-09-04T14:38:45.436308Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.523090 -0.004324 0.004703\n0.006751 6.901585 0.033823\n0.002323 0.003083 12.992741\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n-0.000863 0.791415 0.460286 Ag\n0.000946 0.208780 0.541747 Ag\n0.001209 0.291823 0.042169 Ag\n0.998701 0.700468 0.951448 Ag\n0.499985 0.623132 0.244786 Hg\n0.500024 0.374834 0.756181 Hg\n0.500300 0.125474 0.262602 Hg\n0.499675 0.876512 0.740134 Hg\n0.499526 0.857760 0.385180 S\n0.500544 0.140694 0.616874 S\n0.500754 0.359808 0.121287 S\n0.499122 0.638598 0.878672 S\n0.000646 0.873328 0.133513 Br\n-0.000540 0.137982 0.863052 Cl\n0.999709 0.370315 0.365356 Cl\n0.000255 0.629081 0.636707 Cl\n",
"nsites": 16,
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"elements": [
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"Hg",
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],
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"density": 6.339210758575263,
"density_atomic": 0.03944893752057689,
"volume": 405.58760274986537,
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"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
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{
"id": "jvasp-112872",
"created_at": "2022-09-04T14:38:45.090353Z",
"updated_at": "2022-09-04T14:38:45.090380Z",
"structure_string": "Rb2 V4 Fe2 Ag4 O16\n1.0\n4.702581 -0.000173 2.715123\n0.000509 14.848971 0.000209\n-0.000038 -0.000066 5.430104\nRb V Fe Ag O\n2 4 2 4 16\ndirect\n-0.000008 0.002044 0.000001 Rb\n-0.000000 0.497956 -0.000000 Rb\n0.666656 0.141578 0.666669 V\n0.666663 0.632958 0.666666 V\n0.333334 0.358423 0.333331 V\n0.333328 0.867041 0.333333 V\n-0.000004 0.750000 0.000000 Fe\n0.999995 0.250000 -0.000000 Fe\n0.666664 0.871030 0.666666 Ag\n0.666668 0.365442 0.666672 Ag\n0.333328 0.628970 0.333333 Ag\n0.333322 0.134558 0.333328 Ag\n0.742396 0.670453 0.928644 O\n0.756876 0.177219 0.922899 O\n0.328951 0.670452 0.742400 O\n0.320203 0.177217 0.756876 O\n0.071348 0.829546 0.671046 O\n0.077095 0.322782 0.679782 O\n0.257595 0.829547 0.071355 O\n0.333326 0.980803 0.333337 O\n0.671041 0.829547 0.257600 O\n0.679787 0.322783 0.243124 O\n0.666665 0.519197 0.666663 O\n0.666657 0.028259 0.666672 O\n0.922895 0.177218 0.320218 O\n0.333334 0.471742 0.333327 O\n0.243114 0.322781 0.077101 O\n0.928644 0.670454 0.328953 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07384404609084969,
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"volume_molar": 8.155215049553233,
"formula_full": "Rb2 V4 Fe2 Ag4 O16",
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},
{
"id": "jvasp-120549",
"created_at": "2022-09-04T14:38:45.317183Z",
"updated_at": "2022-09-04T14:38:45.317213Z",
"structure_string": "Ba4 Fe2 Co2 Cl2 F14\n1.0\n5.785771 0.000000 0.000000\n-0.000000 7.279488 2.239135\n-0.000000 0.043330 8.863821\nBa Fe Co Cl F\n4 2 2 2 14\ndirect\n0.250000 0.676832 0.586723 Ba\n0.750000 0.323168 0.413277 Ba\n0.250000 0.705506 0.068243 Ba\n0.750000 0.294495 0.931758 Ba\n0.250000 0.176099 0.732113 Fe\n0.750000 0.823901 0.267888 Fe\n0.250000 0.177949 0.183769 Co\n0.750000 0.822051 0.816231 Co\n0.250000 0.119721 0.477265 Cl\n0.750000 0.880279 0.522736 Cl\n0.507412 0.640595 0.344010 F\n0.007412 0.359406 0.655990 F\n0.493411 0.374912 0.159725 F\n0.993411 0.625089 0.840275 F\n0.506589 0.625089 0.840275 F\n0.006589 0.374912 0.159725 F\n0.750000 0.756968 0.065251 F\n0.990496 -0.000100 0.177273 F\n0.509504 -0.000100 0.177273 F\n0.009504 0.000100 0.822727 F\n-0.007412 0.640595 0.344010 F\n0.250000 0.243033 0.934749 F\n0.490496 0.000100 0.822727 F\n0.492587 0.359406 0.655990 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.970335388573427,
"density_atomic": 0.06438455653677987,
"volume": 372.7601973353646,
"volume_molar": 9.353393241995594,
"formula_full": "Ba4 Fe2 Co2 Cl2 F14",
"formula_reduced": "Ba2FeCoClF7",
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},
{
"id": "jvasp-111015",
"created_at": "2022-09-04T14:38:36.650590Z",
"updated_at": "2022-09-04T14:38:36.650614Z",
"structure_string": "Pr2 Fe1 As2 Ru1 O2\n1.0\n4.062465 0.000000 0.000000\n0.000000 4.062465 0.000000\n0.000000 -0.000000 8.472768\nPr Fe As Ru O\n2 1 2 1 2\ndirect\n0.500001 0.000000 0.857787 Pr\n-0.000000 0.500001 0.142213 Pr\n0.500001 0.500001 0.500000 Fe\n0.500001 0.000000 0.347873 As\n-0.000000 0.500001 0.652127 As\n0.000000 0.000000 0.500000 Ru\n0.500001 0.500001 -0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.05721177308921856,
"volume": 139.8313593169792,
"volume_molar": 10.526051605862326,
"formula_full": "Pr2 Fe1 As2 Ru1 O2",
"formula_reduced": "Pr2FeAs2RuO2",
"formula_anonymous": "ABC2D2E2",
"energy_above_hull": 2.790665775,
"spacegroup": 115
},
{
"id": "jvasp-111796",
"created_at": "2022-09-04T14:38:41.877163Z",
"updated_at": "2022-09-04T14:38:41.877188Z",
"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n5.504401 0.000000 0.000000\n0.000000 5.504401 0.000000\n0.000000 0.000000 7.884874\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.247722 Ti\n0.500000 0.000000 0.752277 Ti\n0.500000 0.000000 0.247722 Ti\n0.000000 0.500000 0.752277 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718823 0.281176 0.751265 O\n0.208669 0.791331 0.245042 O\n0.281176 0.718823 0.751265 O\n0.718823 0.718823 0.248734 O\n0.791331 0.791331 0.754958 O\n0.281176 0.281176 0.248734 O\n0.500000 0.000000 0.000000 O\n0.208669 0.208669 0.754958 O\n0.791331 0.208669 0.245042 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 5.008712227837437,
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"volume": 238.8993058557694,
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"formula_full": "Na1 Sr2 La1 Ti4 O12",
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"formula_anonymous": "ABC2D4E12",
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},
{
"id": "jvasp-49154",
"created_at": "2022-09-04T14:38:31.292972Z",
"updated_at": "2022-09-04T14:38:31.292999Z",
"structure_string": "Ba3 Nb1 Ga3 Si2 O14\n1.0\n4.302892 -7.452827 0.000000\n4.302892 7.452827 -0.000000\n0.000000 -0.000000 5.261464\nBa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.568625 0.568625 0.000000 Ba\n-0.000000 0.431375 0.000000 Ba\n0.431375 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.256300 0.256300 0.500000 Ga\n-0.000000 0.743700 0.500000 Ga\n0.743700 -0.000000 0.500000 Ga\n0.666667 0.333333 0.520678 Si\n0.333333 0.666667 0.479321 Si\n0.474744 0.298964 0.648099 O\n0.666667 0.333333 0.214568 O\n0.333333 0.666667 0.785431 O\n0.175781 0.701036 0.351900 O\n0.525255 0.824219 0.351900 O\n0.298964 0.474744 0.351900 O\n0.111484 0.892686 0.773096 O\n0.892686 0.111484 0.226903 O\n0.888516 0.781202 0.226903 O\n0.701036 0.175781 0.648099 O\n0.781202 0.888516 0.773096 O\n0.107314 0.218798 0.773096 O\n0.218798 0.107314 0.226903 O\n0.824219 0.525255 0.648099 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Nb",
"Ga",
"Si",
"O"
],
"chemical_system": "Ba-Ga-Nb-O-Si",
"density": 4.892299796295231,
"density_atomic": 0.06815688778568538,
"volume": 337.45672297012607,
"volume_molar": 8.835703852758368,
"formula_full": "Ba3 Nb1 Ga3 Si2 O14",
"formula_reduced": "Ba3NbGa3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy_above_hull": 2.284294368913044,
"spacegroup": 150
}
]
}