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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=395",
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"results": [
{
"id": "jvasp-101949",
"created_at": "2022-09-04T14:37:14.994697Z",
"updated_at": "2022-09-04T14:37:14.994718Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.651490 0.115327 1.721861\n2.535370 4.367645 0.020918\n0.227801 -0.140045 6.957904\nCd H C O\n1 4 4 4\ndirect\n0.984160 0.868405 0.279202 Cd\n0.201228 -0.007536 0.587959 H\n0.369553 0.085083 0.740322 H\n0.766017 0.199820 0.967016 H\n0.606545 0.465517 0.816817 H\n0.219117 0.400683 0.540499 C\n0.165959 0.189156 0.685621 C\n0.809380 0.362558 0.871923 C\n0.765492 0.615063 0.019895 C\n0.517807 0.333543 0.409789 O\n0.949209 0.648944 0.553937 O\n0.040800 0.578659 0.016499 O\n0.471976 0.850765 0.142013 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.7691317663219284,
"density_atomic": 0.09488196710516118,
"volume": 137.01233644947118,
"volume_molar": 6.346981353501492,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.930982596153847,
"spacegroup": 1
},
{
"id": "jvasp-28474",
"created_at": "2022-09-04T14:37:12.297150Z",
"updated_at": "2022-09-04T14:37:12.297174Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.358417 0.000000 0.000000\n-1.679209 2.909064 -0.002891\n0.000000 -0.026347 26.108207\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.665500 0.330999 0.525385 Te\n0.667315 0.334630 0.671546 Te\n0.666097 0.332195 0.341501 Mo\n0.333875 0.667751 0.100922 W\n0.333271 0.666543 0.598583 W\n0.666777 0.333553 0.036967 Se\n0.667584 0.335164 0.164937 Se\n0.333671 0.667343 0.399455 S\n0.332506 0.665016 0.283547 S\n",
"nsites": 9,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.125114494750692,
"density_atomic": 0.035284015330626826,
"volume": 255.07301013407968,
"volume_molar": 17.067617456714824,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.930800907407407,
"spacegroup": 156
},
{
"id": "jvasp-20301",
"created_at": "2022-09-04T14:37:44.090550Z",
"updated_at": "2022-09-04T14:37:44.090568Z",
"structure_string": "U6 Sb8\n1.0\n7.451271 0.000000 -2.634422\n-3.725635 6.452990 -2.634422\n-0.000000 -0.000000 7.903265\nU Sb\n6 8\ndirect\n0.749999 0.875000 0.125000 U\n0.625000 0.375000 0.250000 U\n0.875000 0.125000 0.750001 U\n0.125000 0.750000 0.875001 U\n0.375000 0.250000 0.625000 U\n0.250000 0.625000 0.375000 U\n0.658095 0.658095 0.658096 Sb\n0.341904 0.500000 0.000000 Sb\n0.500000 0.000000 0.341905 Sb\n-0.000000 0.341905 0.500000 Sb\n0.500000 0.000000 0.841905 Sb\n-0.000000 0.841905 0.500000 Sb\n0.158095 0.158095 0.158095 Sb\n0.841904 0.500000 0.000000 Sb\n",
"nsites": 14,
"nelements": 2,
"elements": [
"U",
"Sb"
],
"chemical_system": "Sb-U",
"density": 10.497116807100207,
"density_atomic": 0.03684089230605625,
"volume": 380.0125111980132,
"volume_molar": 16.346348807110797,
"formula_full": "U6 Sb8",
"formula_reduced": "U3Sb4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.9304589142857145,
"spacegroup": 220
},
{
"id": "jvasp-101948",
"created_at": "2022-09-04T14:36:44.291045Z",
"updated_at": "2022-09-04T14:36:44.291061Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n4.068724 0.056177 0.508557\n0.898827 3.967315 0.537615\n0.031518 -0.025620 7.450774\nCd H C O\n1 4 4 4\ndirect\n0.301597 0.209757 0.716522 Cd\n0.527441 0.134148 0.338732 H\n0.958180 -0.007818 0.258456 H\n0.376639 0.982588 0.094039 H\n0.519517 0.552294 0.174610 H\n0.765245 0.652817 0.461849 C\n0.720843 0.913872 0.298110 C\n0.597308 0.789757 0.134844 C\n0.858580 0.745709 0.971205 C\n0.528384 0.684606 0.595574 O\n0.025665 0.411000 0.461223 O\n0.826893 0.982866 0.837610 O\n0.100383 0.485327 0.971773 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.1650017671684343,
"density_atomic": 0.10844611918165417,
"volume": 119.87519791486655,
"volume_molar": 5.553117811355268,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.9304418269230776,
"spacegroup": 5
},
{
"id": "jvasp-101947",
"created_at": "2022-09-04T14:36:44.689260Z",
"updated_at": "2022-09-04T14:36:44.689279Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.473569 0.021861 0.823857\n1.527602 4.764562 1.136806\n0.071083 -0.114394 7.167955\nCd H C O\n1 4 4 4\ndirect\n0.666403 0.239554 0.728428 Cd\n0.133436 0.976990 0.250497 H\n0.604315 0.027150 0.170926 H\n0.415354 0.488125 0.205474 H\n0.851351 0.454251 0.286783 H\n0.497199 0.880897 0.469929 C\n0.452357 0.879723 0.264649 C\n0.639198 0.595189 0.192481 C\n0.886264 0.599011 0.987773 C\n0.335032 0.124274 0.532176 O\n0.705093 0.668224 0.564289 O\n-0.029147 0.814126 0.896627 O\n0.031395 0.357284 0.923313 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.2038670359468435,
"density_atomic": 0.10977780487412098,
"volume": 118.42102340183175,
"volume_molar": 5.48575439899296,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.930437980769232,
"spacegroup": 5
},
{
"id": "jvasp-13386",
"created_at": "2022-09-04T14:38:13.303166Z",
"updated_at": "2022-09-04T14:38:13.303175Z",
"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 1.8884557517577796,
"density_atomic": 0.0470626778602573,
"volume": 467.46171276790415,
"volume_molar": 12.796001064540947,
"formula_full": "S10 N10 Cl2",
"formula_reduced": "S5N5Cl",
"formula_anonymous": "AB5C5",
"energy_above_hull": 3.930278210681818,
"spacegroup": 15
},
{
"id": "jvasp-112167",
"created_at": "2022-09-04T14:38:44.972930Z",
"updated_at": "2022-09-04T14:38:44.972946Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.790880 0.006821 0.048840\n0.377659 4.247213 0.730990\n0.106246 0.423089 7.854640\nCd H C O\n1 4 4 4\ndirect\n0.385836 0.655452 0.249412 Cd\n0.659404 0.074571 0.670334 H\n0.099819 -0.000305 0.741005 H\n0.585448 0.547308 0.816076 H\n0.031383 0.472970 0.881737 H\n0.013790 0.404695 0.538432 C\n0.885401 0.190549 0.702988 C\n0.800884 0.359314 0.852371 C\n0.700127 0.132463 0.018013 C\n0.919456 0.359925 0.389733 O\n0.231593 0.607489 0.546271 O\n0.849930 0.848513 0.055602 O\n0.449635 0.214440 0.116310 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.0289742642740753,
"density_atomic": 0.10378525139197771,
"volume": 125.25864538210158,
"volume_molar": 5.802501491522612,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.930243365384616,
"spacegroup": 1
},
{
"id": "jvasp-101950",
"created_at": "2022-09-04T14:36:45.429767Z",
"updated_at": "2022-09-04T14:36:45.429787Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.681206 -0.157900 -0.354383\n-0.679706 4.499800 -0.854856\n0.192222 -0.371789 7.350947\nCd H C O\n1 4 4 4\ndirect\n0.197647 0.264877 0.269879 Cd\n0.034572 0.030379 0.824683 H\n0.604614 0.049966 0.720683 H\n0.790784 0.479835 0.819058 H\n0.360830 0.499399 0.715046 H\n0.907966 0.797360 0.535477 C\n0.791040 0.892794 0.730965 C\n0.604338 0.636985 0.808778 C\n0.487372 0.732349 0.004260 C\n0.137380 0.989446 0.484979 O\n0.782983 0.525185 0.432911 O\n0.612316 0.004508 0.106870 O\n0.257989 0.540195 0.054710 O\n",
"nsites": 13,
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"elements": [
"Cd",
"H",
"C",
"O"
],
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"density": 3.1603892083098772,
"density_atomic": 0.10828807373823725,
"volume": 120.05015465899466,
"volume_molar": 5.561222535509506,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.929955673076924,
"spacegroup": 2
},
{
"id": "jvasp-17661",
"created_at": "2022-09-04T14:38:31.195123Z",
"updated_at": "2022-09-04T14:38:31.195148Z",
"structure_string": "Np1 Si2 Rh2\n1.0\n3.798353 0.000000 -1.387143\n-0.506578 3.764421 -1.387143\n-0.024923 -0.028502 5.825757\nNp Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.619782 0.619783 0.239565 Si\n0.380218 0.380218 0.760437 Si\n0.250000 0.750000 0.500001 Rh\n0.750000 0.250000 0.500001 Rh\n",
"nsites": 5,
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"elements": [
"Np",
"Si",
"Rh"
],
"chemical_system": "Np-Rh-Si",
"density": 9.982901954332593,
"density_atomic": 0.06024109164563614,
"volume": 82.99982393101602,
"volume_molar": 9.996732455355902,
"formula_full": "Np1 Si2 Rh2",
"formula_reduced": "Np(SiRh)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.929940639999999,
"spacegroup": 139
},
{
"id": "jvasp-58374",
"created_at": "2022-09-04T14:37:19.605089Z",
"updated_at": "2022-09-04T14:37:19.605107Z",
"structure_string": "Pr5 Co2 B6\n1.0\n5.220463 0.007138 7.195583\n2.340463 4.666425 7.195583\n0.011548 0.007138 8.889855\nPr Co B\n5 2 6\ndirect\n0.583856 0.583856 0.583856 Pr\n0.416143 0.416143 0.416143 Pr\n0.748549 0.748550 0.748550 Pr\n0.251450 0.251450 0.251450 Pr\n0.000000 0.000000 0.000000 Pr\n0.877194 0.877194 0.877194 Co\n0.122805 0.122805 0.122805 Co\n0.832733 0.500000 0.167266 B\n0.500000 0.167266 0.832733 B\n0.167266 0.832733 0.500000 B\n0.167266 0.500000 0.832734 B\n0.500000 0.832733 0.167266 B\n0.832733 0.167266 0.500000 B\n",
"nsites": 13,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Pr",
"density": 6.824805266407959,
"density_atomic": 0.0602182885083763,
"volume": 215.88126002936323,
"volume_molar": 10.000517964176822,
"formula_full": "Pr5 Co2 B6",
"formula_reduced": "Pr5(CoB3)2",
"formula_anonymous": "A2B5C6",
"energy_above_hull": 3.929859734615385,
"spacegroup": 166
},
{
"id": "jvasp-112168",
"created_at": "2022-09-04T14:38:43.429035Z",
"updated_at": "2022-09-04T14:38:43.429067Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.676745 -0.134560 0.013331\n-0.826828 4.368357 -1.484192\n0.474636 -0.098655 7.573698\nCd H C O\n1 4 4 4\ndirect\n0.250570 0.744028 0.726473 Cd\n0.996450 0.033788 0.252633 H\n0.541338 0.904068 0.165660 H\n-0.040358 0.583985 0.287270 H\n0.504551 0.454255 0.200268 H\n0.588301 0.160611 0.458452 C\n0.728243 0.104294 0.258910 C\n0.772761 0.383756 0.194004 C\n0.912758 0.327486 0.994475 C\n0.372830 0.934758 0.490514 O\n0.685645 0.430661 0.583111 O\n0.815493 0.057462 0.869783 O\n0.128205 0.553392 0.962456 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.153014546810126,
"density_atomic": 0.10803538717476595,
"volume": 120.33094285088504,
"volume_molar": 5.574229812550349,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.929785673076924,
"spacegroup": 2
},
{
"id": "jvasp-36281",
"created_at": "2022-09-04T14:38:19.672133Z",
"updated_at": "2022-09-04T14:38:19.672162Z",
"structure_string": "Ir1 N1\n1.0\n2.207041 2.207041 -0.000000\n2.207041 0.000000 -2.207041\n0.000000 2.207041 -2.207041\nIr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
"Ir",
"N"
],
"chemical_system": "Ir-N",
"density": 15.926724697846634,
"density_atomic": 0.09301838538378117,
"volume": 21.501125737113934,
"volume_molar": 6.474140284367943,
"formula_full": "Ir1 N1",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy_above_hull": 3.929747175,
"spacegroup": 225
}
]
}