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{
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"results": [
{
"id": "jvasp-119422",
"created_at": "2022-09-04T14:38:51.312643Z",
"updated_at": "2022-09-04T14:38:51.312660Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.840785 -0.014689 -0.066511\n-1.477194 8.490738 -4.071832\n0.227597 0.115164 9.489633\nLi Mn Co O\n8 2 4 14\ndirect\n0.925715 0.851161 0.218746 Li\n0.215945 0.431643 0.360786 Li\n0.509787 0.019225 0.514217 Li\n0.775411 0.550401 0.637633 Li\n0.076609 0.153653 0.778764 Li\n0.351739 0.703082 0.926957 Li\n0.647376 0.295271 0.067763 Li\n0.142827 0.285327 0.580144 Li\n0.998053 0.996090 0.996763 Mn\n0.575341 0.150805 0.295313 Mn\n0.428194 0.856551 0.713681 Co\n0.712882 0.425563 0.850939 Co\n0.286244 0.572550 0.142258 Co\n0.857155 0.714437 0.429145 Co\n0.814654 0.628952 0.038659 O\n0.468371 0.937118 0.100705 O\n0.758224 0.516959 0.246774 O\n0.037456 0.075418 0.378469 O\n0.329777 0.660094 0.535107 O\n0.612244 0.224486 0.690140 O\n0.899109 0.798758 0.819873 O\n0.187011 0.374293 0.963279 O\n0.385639 0.771026 0.325262 O\n0.672059 0.344214 0.445118 O\n0.955788 0.911323 0.610535 O\n0.247115 0.493640 0.760790 O\n0.529821 0.059223 0.897292 O\n0.099509 0.198731 0.174890 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
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],
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"density_atomic": 0.12164760532472922,
"volume": 230.17304718211332,
"volume_molar": 4.9504803188886,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555560252955665,
"spacegroup": 8
},
{
"id": "jvasp-119421",
"created_at": "2022-09-04T14:38:51.194387Z",
"updated_at": "2022-09-04T14:38:51.194412Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.783711 -0.003395 1.098002\n0.729989 6.324760 0.434743\n-0.042458 0.014753 7.551388\nLi Mn Co O\n8 2 4 14\ndirect\n0.920231 0.155350 0.632920 Li\n0.644268 0.704040 0.229636 Li\n0.509902 0.998507 0.501563 Li\n0.215708 0.564947 0.075886 Li\n0.060327 0.845442 0.365195 Li\n0.774707 0.436604 0.920296 Li\n0.372761 0.293051 0.772967 Li\n0.715869 0.569217 0.568380 Li\n0.999746 0.001466 0.001132 Mn\n0.146494 0.707850 0.707430 Mn\n0.572202 0.856587 0.856029 Co\n0.284649 0.430303 0.430176 Co\n0.428037 0.142921 0.144029 Co\n0.856291 0.287463 0.287926 Co\n0.449157 0.593043 0.821559 O\n0.249766 0.984505 0.763892 O\n0.974590 0.550864 0.322316 O\n0.829409 0.853764 0.626101 O\n0.535391 0.407552 0.193843 O\n0.371615 0.708200 0.474621 O\n0.107833 0.266570 0.046410 O\n0.680448 0.128071 0.906191 O\n0.603962 0.290387 0.517534 O\n0.319403 0.875107 0.094531 O\n0.179905 0.164124 0.376494 O\n0.891439 0.731210 0.952910 O\n0.751631 0.011931 0.236139 O\n0.054253 0.440907 0.673888 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.537562744417868,
"density_atomic": 0.1223946117479607,
"volume": 228.76824069394974,
"volume_molar": 4.920266238844733,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
},
{
"id": "jvasp-119420",
"created_at": "2022-09-04T14:38:33.011693Z",
"updated_at": "2022-09-04T14:38:33.011727Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.890890 -0.039085 -0.494761\n-1.621716 5.485941 -0.038455\n0.046966 -0.034872 8.546038\nLi Mn Co O\n8 2 4 14\ndirect\n0.429728 0.362478 0.852671 Li\n0.720160 0.929628 0.427511 Li\n0.852760 0.216438 0.705183 Li\n0.145637 0.774454 0.293134 Li\n0.277026 0.078054 0.561574 Li\n0.559641 0.635070 0.154482 Li\n0.007668 0.499321 0.004783 Li\n0.145056 0.289815 0.293256 Li\n0.000230 0.001343 0.001304 Mn\n0.574718 0.149003 0.149910 Mn\n0.429233 0.858262 0.857218 Co\n0.713687 0.426251 0.426915 Co\n0.285260 0.569662 0.569335 Co\n0.857477 0.715026 0.712840 Co\n0.720537 0.700135 0.918293 O\n0.285240 0.296450 0.066462 O\n0.565613 0.870663 0.655275 O\n0.716060 0.162678 0.936600 O\n-0.005667 0.724937 0.509272 O\n0.138730 0.015561 0.793816 O\n0.437396 0.599017 0.371875 O\n0.833062 0.446507 0.216257 O\n0.578596 0.417443 0.632675 O\n0.847148 0.969739 0.196513 O\n0.000286 0.271399 0.501609 O\n0.285050 0.840276 0.065300 O\n0.449479 0.117124 0.348133 O\n0.150194 0.563274 0.777800 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.12235023777164496,
"volume": 228.8512103446773,
"volume_molar": 4.9220507206857675,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
},
{
"id": "jvasp-119419",
"created_at": "2022-09-04T14:38:49.516989Z",
"updated_at": "2022-09-04T14:38:49.517025Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n6.547968 -0.008495 2.459639\n2.794073 5.921918 2.459639\n0.386735 0.244799 14.065245\nNb Ir Se\n6 2 16\ndirect\n0.908233 0.628327 0.748488 Nb\n0.628327 0.908233 0.248487 Nb\n0.897184 0.102816 0.750000 Nb\n0.371672 0.091766 0.751513 Nb\n0.091766 0.371672 0.251513 Nb\n0.102816 0.897184 0.250000 Nb\n0.672351 0.327649 0.250000 Ir\n0.327648 0.672351 0.750000 Ir\n0.373050 0.580697 0.139538 Se\n0.349261 0.121197 0.117902 Se\n0.124816 0.893850 0.894848 Se\n0.878803 0.650738 0.382099 Se\n0.893850 0.124817 0.394848 Se\n0.159929 0.388706 0.878310 Se\n0.875183 0.106150 0.105153 Se\n0.580697 0.373050 0.639538 Se\n0.388706 0.159930 0.378310 Se\n0.840070 0.611294 0.121691 Se\n0.650738 0.878803 0.882099 Se\n0.121196 0.349261 0.617902 Se\n0.419303 0.626950 0.360463 Se\n0.106150 0.875183 0.605153 Se\n0.611294 0.840070 0.621691 Se\n0.626950 0.419303 0.860463 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Ir",
"Se"
],
"chemical_system": "Ir-Nb-Se",
"density": 6.808561547871752,
"density_atomic": 0.04462345275871977,
"volume": 537.8337738625619,
"volume_molar": 13.495461215343152,
"formula_full": "Nb6 Ir2 Se16",
"formula_reduced": "Nb3IrSe8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.216918852777777,
"spacegroup": 15
},
{
"id": "jvasp-119418",
"created_at": "2022-09-04T14:38:32.943273Z",
"updated_at": "2022-09-04T14:38:32.943308Z",
"structure_string": "Rb8 I4 O4\n1.0\n5.632991 -0.000000 0.000000\n0.000000 7.964819 0.000000\n0.000000 -0.000000 11.787385\nRb I O\n8 4 4\ndirect\n0.250000 0.646714 0.939782 Rb\n0.250000 0.146714 0.560219 Rb\n0.750000 0.353286 0.060219 Rb\n0.750000 0.853286 0.439782 Rb\n0.250000 0.586268 0.283516 Rb\n0.250000 0.086268 0.216484 Rb\n0.750000 0.413733 0.716484 Rb\n0.750000 0.913733 0.783517 Rb\n0.250000 0.675783 0.614868 I\n0.250000 0.175783 0.885132 I\n0.750000 0.324217 0.385132 I\n0.750000 0.824217 0.114868 I\n0.250000 0.888988 0.394269 O\n0.250000 0.388987 0.105731 O\n0.750000 0.111013 0.605732 O\n0.750000 0.611013 0.894269 O\n",
"nsites": 16,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-O-Rb",
"density": 3.9417058645158107,
"density_atomic": 0.030254330417821412,
"volume": 528.8499126913464,
"volume_molar": 19.905053844631244,
"formula_full": "Rb8 I4 O4",
"formula_reduced": "Rb2IO",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-119417",
"created_at": "2022-09-04T14:38:51.184341Z",
"updated_at": "2022-09-04T14:38:51.184363Z",
"structure_string": "Nd12 Co4\n1.0\n6.399926 -0.000000 0.000000\n0.000000 7.064535 0.000000\n-0.000000 -0.000000 9.849742\nNd Co\n12 4\ndirect\n0.351629 0.543161 0.250000 Nd\n0.148372 0.043162 0.250000 Nd\n0.648372 0.456838 0.750000 Nd\n0.851629 0.956838 0.750000 Nd\n0.825198 0.672177 0.069298 Nd\n0.674803 0.172177 0.430702 Nd\n0.174803 0.327823 0.569298 Nd\n0.325198 0.827822 0.930702 Nd\n0.174803 0.327823 0.930702 Nd\n0.325198 0.827822 0.569298 Nd\n0.825198 0.672177 0.430702 Nd\n0.674803 0.172177 0.069298 Nd\n0.562217 0.884766 0.250000 Co\n0.937784 0.384766 0.250000 Co\n0.437784 0.115233 0.750000 Co\n0.062216 0.615233 0.750000 Co\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nd",
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],
"chemical_system": "Co-Nd",
"density": 7.333138137783001,
"density_atomic": 0.03592829386096576,
"volume": 445.33147223512265,
"volume_molar": 16.761555066612125,
"formula_full": "Nd12 Co4",
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"formula_anonymous": "AB3",
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"spacegroup": 62
},
{
"id": "jvasp-119416",
"created_at": "2022-09-04T14:38:49.966905Z",
"updated_at": "2022-09-04T14:38:49.966938Z",
"structure_string": "La14 Pd6\n1.0\n10.360576 -0.000000 0.000000\n-5.180288 8.972522 0.000000\n0.000000 0.000000 6.548482\nLa Pd\n14 6\ndirect\n0.333333 0.666667 0.447287 La\n0.461730 0.923460 0.947615 La\n0.076540 0.538270 0.947615 La\n0.461730 0.538270 0.947615 La\n0.538270 0.076540 0.447615 La\n0.538270 0.461730 0.447615 La\n0.874639 0.749278 0.742249 La\n0.923460 0.461730 0.447615 La\n0.874639 0.125361 0.742249 La\n0.125361 0.250722 0.242249 La\n0.749278 0.874639 0.242249 La\n0.125361 0.874639 0.242249 La\n0.666667 0.333333 0.947287 La\n0.250722 0.125361 0.742249 La\n0.623121 0.811560 0.692004 Pd\n0.811560 0.188440 0.192004 Pd\n0.376879 0.188440 0.192004 Pd\n0.811560 0.623121 0.192004 Pd\n0.188440 0.811560 0.692004 Pd\n0.188440 0.376879 0.692004 Pd\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.04640309469932,
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"volume": 608.750135373933,
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"formula_full": "La14 Pd6",
"formula_reduced": "La7Pd3",
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"spacegroup": 186
},
{
"id": "jvasp-119415",
"created_at": "2022-09-04T14:38:32.818350Z",
"updated_at": "2022-09-04T14:38:32.818369Z",
"structure_string": "Tb8 Te12\n1.0\n13.541546 -0.037156 5.029470\n11.694934 6.831182 2.514378\n-0.002252 0.008376 7.543848\nTb Te\n8 12\ndirect\n0.332874 0.332873 0.167127 Tb\n0.167127 0.167127 0.332873 Tb\n0.917127 0.917126 0.082873 Tb\n0.082873 0.082874 0.917127 Tb\n0.999836 0.999835 0.500165 Tb\n0.500165 0.500165 0.999836 Tb\n0.250164 0.250165 0.749836 Tb\n0.749836 0.749835 0.250165 Tb\n0.418222 0.914917 0.584474 Te\n0.584474 0.082387 0.418222 Te\n0.167613 0.665526 0.335083 Te\n0.335083 0.831778 0.167613 Te\n0.831779 0.335083 0.665526 Te\n0.503947 0.996053 0.996053 Te\n0.746053 0.253947 0.253947 Te\n0.253947 0.746053 0.746053 Te\n0.914918 0.418221 0.082387 Te\n0.996054 0.503947 0.503947 Te\n0.665526 0.167613 0.831778 Te\n0.082387 0.584474 0.914917 Te\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.635012901706559,
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"volume": 701.4050321387554,
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"formula_full": "Tb8 Te12",
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"formula_anonymous": "A2B3",
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"spacegroup": 70
},
{
"id": "jvasp-119414",
"created_at": "2022-09-04T14:38:32.789407Z",
"updated_at": "2022-09-04T14:38:32.789433Z",
"structure_string": "Ag12 S4 Br4\n1.0\n6.760810 0.119213 0.000000\n-0.004782 6.761859 0.000000\n0.000000 -0.000000 9.897123\nAg S Br\n12 4 4\ndirect\n0.550622 -0.000893 0.750000 Ag\n0.671411 0.328589 0.500000 Ag\n0.671411 0.328589 -0.000000 Ag\n0.328589 0.671411 -0.000000 Ag\n0.793469 0.793468 0.423061 Ag\n0.206532 0.206532 0.576938 Ag\n0.328589 0.671411 0.500000 Ag\n0.206532 0.206532 -0.076938 Ag\n-0.000893 0.550622 0.750000 Ag\n0.449378 0.000893 0.250000 Ag\n0.000893 0.449378 0.250000 Ag\n0.793469 0.793468 0.076938 Ag\n0.500000 -0.000000 -0.000000 S\n0.000000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.519012 0.519012 0.750000 Br\n-0.021374 -0.021374 0.750000 Br\n0.021374 0.021374 0.250000 Br\n0.480988 0.480988 0.250000 Br\n",
"nsites": 20,
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"elements": [
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"S",
"Br"
],
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"density_atomic": 0.04420290080941518,
"volume": 452.45899327358217,
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"formula_full": "Ag12 S4 Br4",
"formula_reduced": "Ag3SBr",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.1828611769999998,
"spacegroup": 63
},
{
"id": "jvasp-119413",
"created_at": "2022-09-04T14:38:32.731689Z",
"updated_at": "2022-09-04T14:38:32.731728Z",
"structure_string": "W3 O10\n1.0\n6.909328 -0.048531 2.811119\n4.837707 4.909352 2.567509\n0.016934 -0.040527 5.378628\nW O\n3 10\ndirect\n0.527921 0.972079 0.527921 W\n0.027921 0.472080 0.027920 W\n0.945776 0.054223 0.945777 W\n0.718319 0.707027 0.292973 O\n0.292973 0.281681 0.718319 O\n0.711304 0.075561 0.280440 O\n0.280440 0.932694 0.711304 O\n0.067306 0.719560 0.924440 O\n0.924439 0.288696 0.067305 O\n0.757572 0.742428 0.757572 O\n0.257572 0.242428 0.257572 O\n0.234243 0.765757 0.234242 O\n0.724221 0.275779 0.724222 O\n",
"nsites": 13,
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"elements": [
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],
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"volume": 183.63957325890715,
"volume_molar": 8.506948917472853,
"formula_full": "W3 O10",
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"formula_anonymous": "A3B10",
"energy_above_hull": 4.3778957692307685,
"spacegroup": 42
},
{
"id": "jvasp-119411",
"created_at": "2022-09-04T14:38:32.691538Z",
"updated_at": "2022-09-04T14:38:32.691564Z",
"structure_string": "K3 Ca1 P2 O8\n1.0\n5.726410 -0.027128 0.158575\n2.882777 4.947939 0.158575\n-0.214140 -0.122397 7.399958\nK Ca P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.333404 0.333403 0.687889 K\n0.666597 0.666597 0.312113 K\n0.000000 -0.000000 0.500000 Ca\n0.333177 0.333177 0.241302 P\n0.666823 0.666822 0.758700 P\n0.332980 0.332980 0.033839 O\n0.667021 0.667019 0.966163 O\n0.186176 0.186176 0.313874 O\n0.813825 0.813824 0.686128 O\n0.186247 0.627348 0.313764 O\n0.627349 0.186247 0.313764 O\n0.813753 0.372651 0.686237 O\n0.372652 0.813753 0.686237 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "K3 Ca1 P2 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-119410",
"created_at": "2022-09-04T14:38:50.835470Z",
"updated_at": "2022-09-04T14:38:50.835505Z",
"structure_string": "La4 H10\n1.0\n5.097551 -0.009250 -4.645973\n-1.000239 4.998463 -4.645973\n0.007596 0.009250 6.897103\nLa H\n4 10\ndirect\n0.504575 0.004574 0.500000 La\n0.245426 0.245426 -0.000000 La\n0.995426 0.495425 0.500000 La\n0.754574 0.754574 -0.000000 La\n0.605224 0.625000 0.480224 H\n0.144776 0.125000 0.519776 H\n0.605225 0.125000 0.980225 H\n0.144775 0.625000 0.019775 H\n0.375000 0.394775 0.519776 H\n0.875000 0.855224 0.480224 H\n0.875000 0.394775 0.019776 H\n0.375000 0.855224 0.980224 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "La4 H10",
"formula_reduced": "La2H5",
"formula_anonymous": "A2B5",
"energy_above_hull": 2.611008571428572,
"spacegroup": 141
}
]
}