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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3377",
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"results": [
{
"id": "jvasp-10069",
"created_at": "2022-09-04T14:38:12.976862Z",
"updated_at": "2022-09-04T14:38:12.976871Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.224967 -0.020381 -0.091498\n3.094833 5.401169 -0.091498\n3.031892 1.750464 4.951059\nCa Mn O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.987800 0.987800 0.012199 Mn\n0.262200 0.262200 0.237800 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.408596 0.408596 0.331734 O\n0.414604 0.848446 0.368475 O\n0.408596 0.408595 0.851075 O\n0.848446 0.414604 0.368475 O\n0.401554 0.835396 0.881524 O\n0.835397 0.401554 0.881524 O\n0.841404 0.841404 0.398924 O\n0.841404 0.841404 0.918265 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.209854423005591,
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"volume": 168.7826247238482,
"volume_molar": 7.260233742351929,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-32164",
"created_at": "2022-09-04T14:37:47.780530Z",
"updated_at": "2022-09-04T14:37:47.780557Z",
"structure_string": "Pb4 C4 O12\n1.0\n5.229115 0.000000 0.000000\n-0.000000 6.080136 0.000000\n0.000000 0.000000 8.559078\nPb C O\n4 4 12\ndirect\n0.749999 0.744580 0.416707 Pb\n0.749999 0.244580 0.083293 Pb\n0.250000 0.755421 0.916707 Pb\n0.250000 0.255420 0.583293 Pb\n0.250000 0.910585 0.261397 C\n0.749999 0.589416 0.761398 C\n0.250000 0.410585 0.238603 C\n0.749999 0.089415 0.738603 C\n0.964958 0.591188 0.685104 O\n0.035041 0.908813 0.185104 O\n0.535041 0.091187 0.814896 O\n0.749999 0.599411 0.912895 O\n0.749999 0.099411 0.587106 O\n0.250000 0.900590 0.412895 O\n0.535041 0.591188 0.685104 O\n0.035041 0.408813 0.314896 O\n0.964958 0.091187 0.814896 O\n0.464958 0.908813 0.185104 O\n0.464958 0.408813 0.314896 O\n0.250000 0.400590 0.087105 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Pb",
"density": 6.522161329493107,
"density_atomic": 0.07349563131918446,
"volume": 272.12501805912683,
"volume_molar": 8.19387581534802,
"formula_full": "Pb4 C4 O12",
"formula_reduced": "PbCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.581810264,
"spacegroup": 62
},
{
"id": "jvasp-55509",
"created_at": "2022-09-04T14:36:56.815123Z",
"updated_at": "2022-09-04T14:36:56.815145Z",
"structure_string": "Pb4 C4 O12\n1.0\n5.229113 -0.000000 0.000000\n0.000000 6.079996 0.000000\n0.000000 0.000000 8.558502\nPb C O\n4 4 12\ndirect\n0.250000 0.755420 0.083281 Pb\n0.750000 0.244580 0.916719 Pb\n0.250000 0.255420 0.416719 Pb\n0.750000 0.744581 0.583281 Pb\n0.250000 0.910604 0.738614 C\n0.750000 0.089397 0.261386 C\n0.250000 0.410604 0.761386 C\n0.750000 0.589397 0.238614 C\n0.035046 0.408812 0.685083 O\n0.535046 0.591188 0.314917 O\n0.250000 0.900652 0.587106 O\n0.750000 0.099348 0.412894 O\n0.250000 0.400652 0.912894 O\n0.964953 0.591188 0.314917 O\n0.535046 0.091188 0.185083 O\n0.035046 0.908813 0.814917 O\n0.964953 0.091188 0.185083 O\n0.464953 0.408812 0.685083 O\n0.750000 0.599349 0.087106 O\n0.464953 0.908813 0.814917 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-O-Pb",
"density": 6.522752967052188,
"density_atomic": 0.07350229824656024,
"volume": 272.10033532435784,
"volume_molar": 8.193132600832415,
"formula_full": "Pb4 C4 O12",
"formula_reduced": "PbCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.581816264,
"spacegroup": 62
},
{
"id": "jvasp-46741",
"created_at": "2022-09-04T14:38:00.248048Z",
"updated_at": "2022-09-04T14:38:00.248076Z",
"structure_string": "Li4 Mn2 V2 O8\n1.0\n5.993303 -0.427543 0.026304\n-0.061954 6.008215 0.026304\n-2.953064 -2.778469 4.045033\nLi Mn V O\n4 2 2 8\ndirect\n0.000000 0.500000 0.499999 Li\n0.500000 0.500000 0.499999 Li\n0.500000 -0.000000 -0.000001 Li\n0.500000 0.500000 -0.000001 Li\n0.000000 0.500000 -0.000001 Mn\n0.500000 -0.000000 0.499999 Mn\n0.000000 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.230144 0.769870 0.014401 O\n0.238029 0.244142 0.491147 O\n0.230130 0.769855 0.485596 O\n0.755857 0.761971 0.008850 O\n0.244142 0.238029 -0.008852 O\n0.769869 0.230144 0.514401 O\n0.761970 0.755858 0.508850 O\n0.769855 0.230130 0.985596 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.16591895030531,
"density_atomic": 0.10922014388850061,
"volume": 146.49312324962594,
"volume_molar": 5.513763803632975,
"formula_full": "Li4 Mn2 V2 O8",
"formula_reduced": "Li2MnVO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5818394301724137,
"spacegroup": 74
},
{
"id": "jvasp-15472",
"created_at": "2022-09-04T14:36:55.860623Z",
"updated_at": "2022-09-04T14:36:55.860649Z",
"structure_string": "Sm1 Si2 Pt2\n1.0\n3.957465 -0.000000 -1.563530\n-0.617726 3.908957 -1.563530\n-0.004222 -0.004942 5.779464\nSm Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.620534 0.620534 0.241067 Si\n0.379467 0.379467 0.758933 Si\n0.250000 0.750001 0.500000 Pt\n0.750001 0.250000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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"Si",
"Pt"
],
"chemical_system": "Pt-Si-Sm",
"density": 11.090114781832622,
"density_atomic": 0.05596308380258105,
"volume": 89.34461184516421,
"volume_molar": 10.760916573582843,
"formula_full": "Sm1 Si2 Pt2",
"formula_reduced": "Sm(SiPt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.581849775,
"spacegroup": 139
},
{
"id": "jvasp-44489",
"created_at": "2022-09-04T14:38:13.243313Z",
"updated_at": "2022-09-04T14:38:13.243339Z",
"structure_string": "Al8 C4 O4\n1.0\n5.123921 0.000000 0.000000\n0.000000 5.638332 0.000000\n0.000000 0.000000 6.310651\nAl C O\n8 4 4\ndirect\n0.104452 0.419644 0.882190 Al\n0.598463 0.077670 0.866219 Al\n0.104452 0.919644 0.617810 Al\n0.598463 0.577670 0.633780 Al\n0.098463 0.422330 0.366219 Al\n0.604452 0.080356 0.382190 Al\n0.098463 0.922330 0.133781 Al\n0.604452 0.580356 0.117810 Al\n0.482622 0.399284 0.876410 C\n0.482622 0.899284 0.623590 C\n0.982622 0.100716 0.376410 C\n0.982622 0.600716 0.123590 C\n0.980460 0.079600 0.876003 O\n0.980460 0.579600 0.623997 O\n0.480460 0.420400 0.376003 O\n0.480460 0.920400 0.123997 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "Al-C-O",
"density": 2.986438833428829,
"density_atomic": 0.08775921903514435,
"volume": 182.31702806735993,
"volume_molar": 6.862117537290701,
"formula_full": "Al8 C4 O4",
"formula_reduced": "Al2CO",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.581972275,
"spacegroup": 33
},
{
"id": "jvasp-7821",
"created_at": "2022-09-04T14:36:43.161210Z",
"updated_at": "2022-09-04T14:36:43.161226Z",
"structure_string": "B4 N4\n1.0\n2.467167 0.000000 -0.473363\n-0.015641 4.376891 -0.081519\n-0.001456 -0.044059 6.658530\nB N\n4 4\ndirect\n-0.000035 0.001524 -0.000071 B\n0.799917 0.570348 0.599834 B\n0.134414 0.622199 0.268827 B\n0.468353 0.500813 0.936706 B\n0.019445 0.657973 0.038890 N\n0.493658 0.156821 0.987317 N\n0.352964 0.552629 0.705930 N\n0.687785 0.609191 0.375569 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.292987562572582,
"density_atomic": 0.11128101208019586,
"volume": 71.89007226349374,
"volume_molar": 5.4116516802166394,
"formula_full": "B4 N4",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy_above_hull": 2.5820729166666667,
"spacegroup": 8
},
{
"id": "jvasp-62906",
"created_at": "2022-09-04T14:36:01.339984Z",
"updated_at": "2022-09-04T14:36:01.340016Z",
"structure_string": "B4 N4\n1.0\n-2.512165 0.000038 -0.000655\n-0.000084 -4.377559 -0.030896\n1.254307 0.123880 6.538078\nB N\n4 4\ndirect\n-0.000009 0.998473 -0.000008 B\n0.200030 0.429675 0.400061 B\n0.865528 0.377703 0.731059 B\n0.531594 0.499204 0.063192 B\n0.980499 0.342002 0.961002 N\n0.506300 0.843179 0.012604 N\n0.646981 0.447437 0.293971 N\n0.312156 0.390725 0.624314 N\n",
"nsites": 8,
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"elements": [
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"density": 2.2930850865263515,
"density_atomic": 0.11128574501658621,
"volume": 71.88701480865916,
"volume_molar": 5.411421524924374,
"formula_full": "B4 N4",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy_above_hull": 2.5820779166666665,
"spacegroup": 8
},
{
"id": "jvasp-35222",
"created_at": "2022-09-04T14:37:36.693459Z",
"updated_at": "2022-09-04T14:37:36.693496Z",
"structure_string": "P12 Pd4\n1.0\n-4.129390 -4.129390 4.129390\n-4.129390 4.129390 -4.129390\n4.129390 -4.129390 -4.129390\nP Pd\n12 4\ndirect\n0.865029 0.636712 0.501741 P\n0.134971 0.363288 0.498259 P\n0.134971 0.636712 0.771683 P\n0.865029 0.363288 0.228317 P\n0.636712 0.501741 0.865029 P\n0.363288 0.498259 0.134971 P\n0.636712 0.771683 0.134971 P\n0.363288 0.228317 0.865029 P\n0.501741 0.865029 0.636712 P\n0.498259 0.134971 0.363288 P\n0.771683 0.134971 0.636712 P\n0.228317 0.865029 0.363288 P\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.700982645888318,
"density_atomic": 0.056807056444172846,
"volume": 281.6551499323681,
"volume_molar": 10.601043491697657,
"formula_full": "P12 Pd4",
"formula_reduced": "P3Pd",
"formula_anonymous": "AB3",
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"spacegroup": 204
},
{
"id": "jvasp-51144",
"created_at": "2022-09-04T14:36:42.789073Z",
"updated_at": "2022-09-04T14:36:42.789092Z",
"structure_string": "Sr1 Ni1 Ir2\n1.0\n-0.000000 3.271496 3.271496\n3.271496 0.000000 3.271496\n3.271496 3.271496 -0.000000\nSr Ni Ir\n1 1 2\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ir\n0.750001 0.750001 0.750001 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 12.58542240153656,
"density_atomic": 0.05712034406748086,
"volume": 70.02758938697005,
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"formula_full": "Sr1 Ni1 Ir2",
"formula_reduced": "SrNiIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-41742",
"created_at": "2022-09-04T14:37:42.899495Z",
"updated_at": "2022-09-04T14:37:42.899517Z",
"structure_string": "Li1 Ge1 Ir2\n1.0\n0.000000 2.972414 2.972414\n2.972414 0.000000 2.972414\n2.972414 2.972414 0.000000\nLi Ge Ir\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Li\n0.250001 0.250001 0.250001 Ge\n0.499999 0.499999 0.499999 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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],
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"density": 14.669767383713873,
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"volume": 52.52401178793139,
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"formula_full": "Li1 Ge1 Ir2",
"formula_reduced": "LiGeIr2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-100403",
"created_at": "2022-09-04T14:36:43.400447Z",
"updated_at": "2022-09-04T14:36:43.400467Z",
"structure_string": "Fe1 Ni1 P2 S6\n1.0\n5.743564 -0.022403 0.816014\n-3.020992 4.884941 0.816014\n0.083121 0.148455 6.442176\nFe Ni P S\n1 1 2 6\ndirect\n0.666786 0.333214 -0.000001 Fe\n0.332823 0.667177 -0.000001 Ni\n0.061526 0.061529 0.822821 P\n0.938472 0.938475 0.177178 P\n0.734052 0.721322 0.763106 S\n0.278679 0.265949 0.236893 S\n0.067897 0.428313 0.762962 S\n0.441260 0.093183 0.764327 S\n0.906818 0.558741 0.235673 S\n0.571688 0.932104 0.237037 S\n",
"nsites": 10,
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"elements": [
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"S"
],
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"density": 3.423552364558218,
"density_atomic": 0.05589173189228057,
"volume": 178.9173400329207,
"volume_molar": 10.774654060830313,
"formula_full": "Fe1 Ni1 P2 S6",
"formula_reduced": "FeNi(PS3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.58217889,
"spacegroup": 5
}
]
}