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{
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"results": [
{
"id": "jvasp-112092",
"created_at": "2022-09-04T14:38:41.459658Z",
"updated_at": "2022-09-04T14:38:41.459686Z",
"structure_string": "H8 C10 S2 O4\n1.0\n5.568839 -0.126971 -0.590730\n-2.333265 5.970777 -2.133712\n-0.103980 -0.020082 7.792791\nH C S O\n8 10 2 4\ndirect\n0.885622 0.992136 0.888123 H\n0.885837 0.992034 0.388142 H\n0.334009 0.053402 0.395198 H\n0.333859 0.053376 0.895213 H\n0.794951 0.381953 0.593759 H\n0.794847 0.381855 0.093776 H\n0.617578 0.969851 0.715672 H\n0.617664 0.969731 0.215793 H\n0.823344 0.993480 0.249749 C\n0.823242 0.993570 0.749703 C\n0.222404 0.311578 0.844341 C\n0.222426 0.311555 0.344351 C\n0.650656 0.615095 0.028477 C\n0.635773 0.407469 0.022273 C\n0.635836 0.407530 0.522267 C\n0.388204 0.230755 0.915302 C\n0.388291 0.230777 0.415295 C\n0.650637 0.615145 0.528495 C\n0.357842 0.602607 0.404375 S\n0.357909 0.602622 0.904351 S\n0.968931 0.201820 0.239433 O\n0.864779 0.815124 0.610331 O\n0.864828 0.815055 0.110309 O\n0.968919 0.201890 0.739397 O\n",
"nsites": 24,
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],
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"density": 1.6615465209058262,
"density_atomic": 0.09369776444688133,
"volume": 256.14271740288916,
"volume_molar": 6.42719791187125,
"formula_full": "H8 C10 S2 O4",
"formula_reduced": "H4C5SO2",
"formula_anonymous": "AB2C4D5",
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"spacegroup": 1
},
{
"id": "jvasp-111774",
"created_at": "2022-09-04T14:38:42.099541Z",
"updated_at": "2022-09-04T14:38:42.099569Z",
"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Al",
"O"
],
"chemical_system": "Al-O-Pr-Sr",
"density": 4.264104187495803,
"density_atomic": 0.07311311406486906,
"volume": 328.2584842263206,
"volume_molar": 8.236744990313092,
"formula_full": "Sr2 Pr2 Al6 O14",
"formula_reduced": "SrPrAl3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.060638255,
"spacegroup": 35
},
{
"id": "jvasp-112225",
"created_at": "2022-09-04T14:38:47.054411Z",
"updated_at": "2022-09-04T14:38:47.054436Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.934230 0.107820 0.108805\n0.864238 4.247128 0.327416\n0.182309 -0.054297 17.237840\nCd H C O\n1 20 12 4\ndirect\n0.142620 0.869914 0.859101 Cd\n0.000092 0.724713 0.533426 H\n0.025394 0.204228 0.607217 H\n0.492815 0.199148 0.015477 H\n0.631390 0.208198 0.189979 H\n0.209744 0.236287 0.155932 H\n0.393630 0.213372 0.326971 H\n0.964762 0.257341 0.295272 H\n0.183447 0.210605 0.466577 H\n0.750874 0.253904 0.437211 H\n0.894564 0.172901 0.059229 H\n0.590347 0.217923 0.583755 H\n0.654851 0.720211 0.110563 H\n0.247720 0.721756 0.071437 H\n0.430643 0.725475 0.251183 H\n0.006124 0.759729 0.217405 H\n0.212470 0.725371 0.392673 H\n0.781739 0.767713 0.361982 H\n0.790758 0.740352 0.670823 H\n0.371148 0.671980 0.664398 H\n0.564784 0.747904 0.508438 H\n0.792388 0.501298 0.961777 C\n0.666623 0.342181 0.034596 C\n0.485216 0.564635 0.095834 C\n0.394082 0.379658 0.169797 C\n0.243444 0.585935 0.236596 C\n0.157145 0.392236 0.309473 C\n0.772599 0.367277 0.594808 C\n0.943657 0.389085 0.451022 C\n0.814304 0.579347 0.521772 C\n0.648256 0.551201 0.666778 C\n0.710485 0.357073 0.743989 C\n0.020390 0.589973 0.378598 C\n0.063049 0.359518 0.925378 O\n0.530529 0.448100 0.803939 O\n0.959311 0.106429 0.745834 O\n0.637768 0.786469 0.938882 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9752693283979776,
"density_atomic": 0.12918502304092402,
"volume": 286.4109099417733,
"volume_molar": 4.6616400401866,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
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"spacegroup": 1
},
{
"id": "jvasp-111627",
"created_at": "2022-09-04T14:38:40.650589Z",
"updated_at": "2022-09-04T14:38:40.650623Z",
"structure_string": "Ca2 Zn2 Si2 O10\n1.0\n8.417950 -0.019598 0.572174\n-7.005056 4.668130 0.572174\n-0.011802 -0.038828 5.414475\nCa Zn Si O\n2 2 2 10\ndirect\n0.225511 0.083976 0.112755 Ca\n0.083976 0.225511 0.612755 Ca\n0.768817 0.269285 0.992445 Zn\n0.269285 0.768818 0.492445 Zn\n0.650895 0.376216 0.508187 Si\n0.376216 0.650896 0.008186 Si\n0.787872 0.836387 0.365883 O\n0.836387 0.787872 0.865883 O\n0.702999 0.992231 0.922337 O\n0.992231 0.702999 0.422337 O\n0.597137 0.179209 0.339378 O\n0.179209 0.597137 0.839378 O\n0.549997 0.232902 0.807729 O\n0.232902 0.549998 0.307729 O\n0.441465 0.347094 0.435286 O\n0.347094 0.441465 0.935286 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zn",
"density": 3.339385751151804,
"density_atomic": 0.07533004872820949,
"volume": 212.39864131414458,
"volume_molar": 7.994340720165813,
"formula_full": "Ca2 Zn2 Si2 O10",
"formula_reduced": "CaZnSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.6556158649999997,
"spacegroup": 9
},
{
"id": "jvasp-112510",
"created_at": "2022-09-04T14:38:40.674126Z",
"updated_at": "2022-09-04T14:38:40.674152Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n4.972010 -0.001882 -2.678346\n-1.640646 4.673925 -2.710689\n-0.019996 -0.106641 5.645293\nLi Mn Co O\n2 2 2 8\ndirect\n-0.000001 0.499999 -0.000001 Li\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.499999 Co\n0.741262 0.211959 0.970801 O\n0.279272 0.757445 0.521686 O\n0.258850 0.229527 0.470799 O\n0.735752 0.757572 -0.021706 O\n0.264247 0.242427 0.021704 O\n0.741148 0.770473 0.529198 O\n0.720727 0.242555 0.478311 O\n0.258736 0.788041 0.029196 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.757296027510356,
"density_atomic": 0.10851356414349854,
"volume": 129.01612909411375,
"volume_molar": 5.549666355107746,
"formula_full": "Li2 Mn2 Co2 O8",
"formula_reduced": "LiMnCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.660793163054187,
"spacegroup": 74
},
{
"id": "jvasp-112539",
"created_at": "2022-09-04T14:38:41.984425Z",
"updated_at": "2022-09-04T14:38:41.984458Z",
"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sm",
"In",
"S"
],
"chemical_system": "Ba-In-S-Sm",
"density": 4.806662056437674,
"density_atomic": 0.036617873230357575,
"volume": 600.7995019700156,
"volume_molar": 16.445905315460596,
"formula_full": "Ba6 Sm2 In2 S12",
"formula_reduced": "Ba3SmInS6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.105021523181818,
"spacegroup": 167
},
{
"id": "jvasp-54512",
"created_at": "2022-09-04T14:38:30.723616Z",
"updated_at": "2022-09-04T14:38:30.723634Z",
"structure_string": "V2 Zn4 P4 O18\n1.0\n7.343873 -0.024106 -2.662191\n-3.726413 6.399095 -2.487118\n-0.014038 0.024106 7.811501\nV Zn P O\n2 4 4 18\ndirect\n0.000000 0.600511 0.600511 V\n0.000000 0.100511 0.100511 V\n0.263391 0.148342 0.648342 Zn\n0.500000 0.884949 0.148341 Zn\n0.500000 0.648341 0.384949 Zn\n0.736608 0.384949 0.884949 Zn\n0.500000 0.313865 0.427359 P\n0.886505 0.813865 0.313865 P\n0.500000 0.927359 0.813865 P\n0.113494 0.427360 0.927359 P\n0.037635 0.016618 0.324630 O\n0.287665 0.633987 0.133987 O\n0.308012 0.324629 0.286996 O\n0.500000 0.133988 0.846323 O\n0.308012 0.786995 0.824629 O\n0.691987 0.978982 0.016618 O\n0.500000 0.116904 0.323650 O\n0.712335 0.846322 0.346322 O\n0.962365 0.478983 0.786995 O\n0.037635 0.824629 0.516618 O\n0.000000 0.424239 0.424239 O\n0.691987 0.516618 0.478983 O\n0.793254 0.616903 0.116904 O\n0.962365 0.286996 0.978983 O\n0.500000 0.346323 0.633988 O\n0.000000 0.924239 0.924239 O\n0.206745 0.323651 0.823650 O\n0.500000 0.823650 0.616904 O\n",
"nsites": 28,
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"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.510014162566773,
"density_atomic": 0.07632910794674815,
"volume": 366.8325328724464,
"volume_molar": 7.889704101089999,
"formula_full": "V2 Zn4 P4 O18",
"formula_reduced": "VZn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.39318625,
"spacegroup": 108
},
{
"id": "jvasp-112731",
"created_at": "2022-09-04T14:38:42.005465Z",
"updated_at": "2022-09-04T14:38:42.005496Z",
"structure_string": "Lu1 Mg2 Mn3 S8\n1.0\n6.386470 0.006376 3.759089\n2.151778 6.012716 3.760101\n0.012071 0.007850 7.412668\nLu Mg Mn S\n1 2 3 8\ndirect\n0.499999 0.500002 0.500000 Lu\n0.875468 0.875473 0.875490 Mg\n0.124531 0.124525 0.124509 Mg\n0.499998 0.499998 0.000001 Mn\n0.000001 0.500000 0.499999 Mn\n0.500003 0.000001 0.500002 Mn\n0.740720 0.740713 0.740889 S\n0.248232 0.248216 0.720209 S\n0.248275 0.720178 0.248331 S\n0.720179 0.248286 0.248350 S\n0.751727 0.279819 0.751668 S\n0.279821 0.751720 0.751648 S\n0.259281 0.259283 0.259113 S\n0.751768 0.751788 0.279790 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"S"
],
"chemical_system": "Lu-Mg-Mn-S",
"density": 3.768818767110021,
"density_atomic": 0.04927019901933219,
"volume": 284.14742133488863,
"volume_molar": 12.222684056212332,
"formula_full": "Lu1 Mg2 Mn3 S8",
"formula_reduced": "LuMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.3476568267241382,
"spacegroup": 166
},
{
"id": "jvasp-112186",
"created_at": "2022-09-04T14:38:42.002496Z",
"updated_at": "2022-09-04T14:38:42.002520Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.873808 -0.036839 -0.005423\n0.571751 4.338201 0.466588\n-0.286602 0.066629 17.372259\nCd H C O\n1 20 12 4\ndirect\n0.887098 -0.024559 0.866676 Cd\n0.951130 0.762933 0.541231 H\n0.068803 0.210500 0.614753 H\n0.513046 0.598348 0.022454 H\n0.348889 0.478865 0.196543 H\n0.773513 0.492642 0.163675 H\n0.592738 0.389967 0.334870 H\n0.021426 0.386261 0.303138 H\n0.832349 0.301334 0.474579 H\n0.263095 0.280890 0.443420 H\n0.100441 0.586487 0.061342 H\n0.505453 0.162909 0.586040 H\n0.292104 0.028656 0.119238 H\n0.708783 0.060618 0.083047 H\n0.516875 0.939712 0.259580 H\n0.942390 0.946385 0.226263 H\n0.737133 0.851588 0.400631 H\n0.165170 0.841026 0.368029 H\n0.142276 0.668601 0.681877 H\n0.573581 0.616111 0.652475 H\n0.381201 0.735011 0.509619 H\n0.202784 0.315262 0.968460 C\n0.322910 0.441287 0.040524 C\n0.478740 0.194472 0.104640 C\n0.577911 0.334393 0.177649 C\n0.715533 0.094316 0.244921 C\n0.817548 0.236623 0.317344 C\n0.278628 0.039698 0.598640 C\n0.051380 0.139949 0.457718 C\n0.165953 0.900138 0.526643 C\n0.365493 0.792653 0.667323 C\n0.498983 0.904063 0.740143 C\n0.943635 0.997750 0.385735 C\n0.946319 0.459166 0.926480 O\n0.415348 0.775663 0.806559 O\n0.712375 0.102959 0.736490 O\n0.345767 0.054146 0.951655 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"H",
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"O"
],
"chemical_system": "C-Cd-H-O",
"density": 1.9361982044745487,
"density_atomic": 0.12662972388666813,
"volume": 292.19048154218905,
"volume_molar": 4.755708671835795,
"formula_full": "Cd1 H20 C12 O4",
"formula_reduced": "CdH20(C3O)4",
"formula_anonymous": "AB4C12D20",
"energy_above_hull": 4.595736317567568,
"spacegroup": 1
},
{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"C"
],
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"density": 8.169385156944529,
"density_atomic": 0.08185579684802295,
"volume": 171.03248076606,
"volume_molar": 7.357011955037185,
"formula_full": "Er1 Ti1 Fe11 C1",
"formula_reduced": "ErTiFe11C",
"formula_anonymous": "ABCD11",
"energy_above_hull": 4.31663205952381,
"spacegroup": 44
},
{
"id": "jvasp-112626",
"created_at": "2022-09-04T14:38:41.435469Z",
"updated_at": "2022-09-04T14:38:41.435503Z",
"structure_string": "Tb1 Ti1 Fe11 C1\n1.0\n4.445042 -0.000000 -1.796177\n2.236196 5.973498 -0.864247\n0.015514 0.005178 6.436607\nTb Ti Fe C\n1 1 11 1\ndirect\n0.007660 0.992341 0.007659 Tb\n0.631358 0.368642 0.631358 Ti\n0.725758 0.774243 0.225757 Fe\n0.276139 0.223861 0.776139 Fe\n0.497916 0.781091 0.776923 Fe\n0.497917 0.223077 0.218909 Fe\n0.501395 0.997286 0.500271 Fe\n0.001590 0.997286 0.500271 Fe\n0.501395 0.499729 0.002714 Fe\n0.001590 0.499729 0.002714 Fe\n0.355247 0.644754 0.355246 Fe\n0.000379 0.357500 0.358259 Fe\n0.000379 0.641741 0.642500 Fe\n0.501277 0.998723 0.001276 C\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Fe",
"C"
],
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"density": 8.086547695061906,
"density_atomic": 0.08183629753847538,
"volume": 171.07323304085077,
"volume_molar": 7.358764926002045,
"formula_full": "Tb1 Ti1 Fe11 C1",
"formula_reduced": "TbTiFe11C",
"formula_anonymous": "ABCD11",
"energy_above_hull": 4.322633373809524,
"spacegroup": 44
},
{
"id": "jvasp-111924",
"created_at": "2022-09-04T14:38:41.411854Z",
"updated_at": "2022-09-04T14:38:41.411879Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904391 0.000143 -0.000081\n-0.000378 8.244437 0.000067\n0.000027 -0.000030 5.904419\nLi Ti Co O\n4 4 4 16\ndirect\n0.227047 -0.000001 0.000000 Li\n0.772950 0.500002 -0.000000 Li\n0.000001 0.249999 0.227051 Li\n-0.000000 0.750001 0.772952 Li\n0.500000 0.249998 0.223309 Ti\n0.223310 -0.000002 0.500002 Ti\n0.776691 0.500005 0.500001 Ti\n0.499999 0.750000 0.776688 Ti\n0.744114 0.875000 0.255883 Co\n0.255884 0.625000 0.255881 Co\n0.744121 0.125000 0.744118 Co\n0.255881 0.375001 0.744118 Co\n0.737064 0.737915 0.513279 O\n0.262936 0.762085 0.513275 O\n0.737066 0.262084 0.486723 O\n0.262937 0.237916 0.486724 O\n0.513277 0.487916 0.262935 O\n0.486722 0.012083 0.262936 O\n0.736549 0.754898 0.989537 O\n0.736548 0.245105 0.010468 O\n0.989534 0.495104 0.736550 O\n0.010468 0.004898 0.736546 O\n0.989532 0.504896 0.263454 O\n0.010466 0.995104 0.263451 O\n0.513276 0.512085 0.737064 O\n0.263449 0.254895 0.010468 O\n0.263454 0.745103 0.989534 O\n0.486725 0.987917 0.737065 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.107504400723132,
"density_atomic": 0.09741924253180435,
"volume": 287.417549883524,
"volume_molar": 6.181674793903224,
"formula_full": "Li4 Ti4 Co4 O16",
"formula_reduced": "LiTiCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.529093319047619,
"spacegroup": 95
}
]
}