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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=1273",
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"results": [
{
"id": "jvasp-10212",
"created_at": "2022-09-04T14:37:29.057621Z",
"updated_at": "2022-09-04T14:37:29.057644Z",
"structure_string": "Li2 N2 O6\n1.0\n4.247094 -0.029990 3.741094\n1.671930 3.904274 3.741094\n-0.045818 -0.029990 5.659637\nLi N O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.499999 0.500000 Li\n0.250000 0.250000 0.250000 N\n0.749999 0.749999 0.750001 N\n0.519259 0.980740 0.250000 O\n0.249999 0.519258 0.980742 O\n0.980740 0.250000 0.519259 O\n0.480740 0.019259 0.750001 O\n0.749999 0.480740 0.019259 O\n0.019259 0.749999 0.480741 O\n",
"nsites": 10,
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"formula_full": "Li2 N2 O6",
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{
"id": "jvasp-11028",
"created_at": "2022-09-04T14:37:09.205925Z",
"updated_at": "2022-09-04T14:37:09.205934Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.899159 0.001017 0.000382\n1.447083 7.558175 -0.031397\n1.447614 2.632365 7.807724\nCa Mn O\n2 4 8\ndirect\n0.609223 0.934208 0.843779 Ca\n0.392379 0.034100 0.177687 Ca\n0.415040 0.354292 0.812249 Mn\n0.838645 0.774453 0.544728 Mn\n0.162966 0.193872 0.476729 Mn\n0.586582 0.614002 0.209204 Mn\n0.132933 0.446975 0.283563 O\n0.575291 0.226027 0.619912 O\n0.426313 0.742301 0.401537 O\n0.868700 0.521318 0.737875 O\n0.942627 0.174997 0.936377 O\n0.234971 0.865519 0.661008 O\n0.058992 0.793291 0.085083 O\n0.766636 0.102816 0.360438 O\n",
"nsites": 14,
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.147722752180151,
"density_atomic": 0.0817227439474807,
"volume": 171.31093895962584,
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"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5772041289655165,
"spacegroup": 12
},
{
"id": "jvasp-15895",
"created_at": "2022-09-04T14:38:31.302762Z",
"updated_at": "2022-09-04T14:38:31.302782Z",
"structure_string": "Sc3 Sn1 B1\n1.0\n4.638316 -0.000000 0.000000\n0.000000 4.638316 0.000000\n-0.000000 0.000000 4.638316\nSc Sn B\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 B\n",
"nsites": 5,
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"elements": [
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"Sn",
"B"
],
"chemical_system": "B-Sc-Sn",
"density": 4.399578256501213,
"density_atomic": 0.05010591592381938,
"volume": 99.78861593113992,
"volume_molar": 12.01882182765806,
"formula_full": "Sc3 Sn1 B1",
"formula_reduced": "Sc3SnB",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.5771560066666668,
"spacegroup": 221
},
{
"id": "jvasp-94877",
"created_at": "2022-09-04T14:36:14.787718Z",
"updated_at": "2022-09-04T14:36:14.787744Z",
"structure_string": "Cr1 Rh2 Se4\n1.0\n-0.000000 3.716832 -0.000000\n-0.079852 -0.000000 6.546650\n5.533950 -1.858415 -3.081855\nCr Rh Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.740933 0.725559 0.481870 Rh\n0.259065 0.274441 0.518131 Rh\n0.630156 0.966417 0.260314 Se\n0.369842 0.033582 0.739686 Se\n0.874227 0.543489 0.748455 Se\n0.125772 0.456510 0.251546 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Rh",
"Se"
],
"chemical_system": "Cr-Rh-Se",
"density": 7.122405893026704,
"density_atomic": 0.05233965550725882,
"volume": 133.7418049881737,
"volume_molar": 11.505885359075032,
"formula_full": "Cr1 Rh2 Se4",
"formula_reduced": "Cr(RhSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5770138380952385,
"spacegroup": 12
},
{
"id": "jvasp-71161",
"created_at": "2022-09-04T14:35:51.188486Z",
"updated_at": "2022-09-04T14:35:51.188510Z",
"structure_string": "Zr2 Be1 Cl1\n1.0\n3.125401 -0.000000 -0.000000\n0.000000 3.125401 0.000000\n0.000000 0.000000 8.850562\nZr Be Cl\n2 1 1\ndirect\n0.000000 0.000000 0.989428 Zr\n0.500000 0.500000 0.266250 Zr\n0.000000 0.000000 0.439360 Be\n0.500000 0.500000 0.804961 Cl\n",
"nsites": 4,
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"elements": [
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"Be",
"Cl"
],
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"density": 4.358393930801917,
"density_atomic": 0.046267672096527546,
"volume": 86.45345267544172,
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"formula_full": "Zr2 Be1 Cl1",
"formula_reduced": "Zr2BeCl",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-101605",
"created_at": "2022-09-04T14:36:36.879144Z",
"updated_at": "2022-09-04T14:36:36.879173Z",
"structure_string": "Pm1 Y3\n1.0\n4.594324 -0.016850 -4.102927\n-0.931768 4.498878 -4.102927\n0.013769 0.016850 6.159678\nPm Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.749999 0.250000 0.499999 Y\n0.250000 0.750000 0.500000 Y\n0.499999 0.500000 -0.000001 Y\n",
"nsites": 4,
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"elements": [
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"Y"
],
"chemical_system": "Pm-Y",
"density": 5.347182504062389,
"density_atomic": 0.031285026076737436,
"volume": 127.85669381219645,
"volume_molar": 19.249275181131704,
"formula_full": "Pm1 Y3",
"formula_reduced": "PmY3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.5768668812499995,
"spacegroup": 139
},
{
"id": "jvasp-40031",
"created_at": "2022-09-04T14:37:46.469645Z",
"updated_at": "2022-09-04T14:37:46.469671Z",
"structure_string": "Ti1 Al1 Rh2\n1.0\n0.000000 3.058458 3.058458\n3.058458 0.000000 3.058458\n3.058458 3.058458 0.000000\nTi Al Rh\n1 1 2\ndirect\n0.750002 0.750002 0.750002 Ti\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Rh\n0.499999 0.499999 0.499999 Rh\n",
"nsites": 4,
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"elements": [
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"Al",
"Rh"
],
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"density": 8.145004822981202,
"density_atomic": 0.06990728452914577,
"volume": 57.218643621214014,
"volume_molar": 8.614468149580672,
"formula_full": "Ti1 Al1 Rh2",
"formula_reduced": "TiAlRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.5767617833333336,
"spacegroup": 225
},
{
"id": "jvasp-101723",
"created_at": "2022-09-04T14:36:43.821115Z",
"updated_at": "2022-09-04T14:36:43.821140Z",
"structure_string": "Fe4 Se3 Br1\n1.0\n4.789061 -0.015472 -4.571491\n-0.887350 4.706161 -4.571491\n0.012870 0.015472 6.620685\nFe Se Br\n4 3 1\ndirect\n0.249025 0.249025 0.497183 Fe\n0.751843 0.751843 0.502818 Fe\n0.249025 0.751843 0.000000 Fe\n0.751843 0.249025 0.000000 Fe\n0.873107 0.873107 0.000000 Se\n0.626763 0.126763 0.500000 Se\n0.126763 0.626763 0.500000 Se\n0.371629 0.371629 0.000000 Br\n",
"nsites": 8,
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"elements": [
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"Br"
],
"chemical_system": "Br-Fe-Se",
"density": 5.987499864535931,
"density_atomic": 0.053402399267151505,
"volume": 149.80600328421764,
"volume_molar": 11.276910480882263,
"formula_full": "Fe4 Se3 Br1",
"formula_reduced": "Fe4Se3Br",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.576643275625,
"spacegroup": 107
},
{
"id": "jvasp-46838",
"created_at": "2022-09-04T14:37:58.155538Z",
"updated_at": "2022-09-04T14:37:58.155564Z",
"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
"nsites": 24,
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"elements": [
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"Y",
"P",
"C",
"O"
],
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"density": 2.9175135931060296,
"density_atomic": 0.07273581053440256,
"volume": 329.9612642475262,
"volume_molar": 8.279471577692325,
"formula_full": "Na4 Y2 P2 C2 O14",
"formula_reduced": "Na2YPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.576633620833333,
"spacegroup": 11
},
{
"id": "jvasp-35367",
"created_at": "2022-09-04T14:37:36.134142Z",
"updated_at": "2022-09-04T14:37:36.134167Z",
"structure_string": "Cr2 Ni1 Se4\n1.0\n0.000000 3.612313 0.000000\n0.040679 0.000000 6.276854\n5.613444 -1.806156 -2.998882\nCr Ni Se\n2 1 4\ndirect\n0.259138 0.279524 0.518279 Cr\n0.740860 0.720475 0.481720 Cr\n0.000000 0.000000 0.000000 Ni\n0.116975 0.450362 0.233950 Se\n0.883023 0.549638 0.766049 Se\n0.368060 0.026320 0.736122 Se\n0.631938 0.973679 0.263877 Se\n",
"nsites": 7,
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"elements": [
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"density": 6.221519117701097,
"density_atomic": 0.054807526946400224,
"volume": 127.71968359101017,
"volume_molar": 10.987798748681792,
"formula_full": "Cr2 Ni1 Se4",
"formula_reduced": "Cr2NiSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5765058095238103,
"spacegroup": 12
},
{
"id": "jvasp-120609",
"created_at": "2022-09-04T14:38:53.528116Z",
"updated_at": "2022-09-04T14:38:53.528132Z",
"structure_string": "Tb4 Sb6 Rh7\n1.0\n7.183375 -0.000000 -2.539707\n-3.591688 6.220985 -2.539707\n-0.000000 -0.000000 7.619120\nTb Sb Rh\n4 6 7\ndirect\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 -0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.316394 0.316394 -0.000000 Sb\n0.000000 0.683607 0.683606 Sb\n0.316394 0.000000 0.316394 Sb\n0.683607 0.000000 0.683606 Sb\n0.000000 0.316394 0.316394 Sb\n0.683607 0.683607 -0.000000 Sb\n0.500000 0.250000 0.750000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.750001 0.250000 Rh\n0.750001 0.500000 0.250000 Rh\n0.250000 0.750001 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.750001 0.250000 0.500000 Rh\n",
"nsites": 17,
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],
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"density_atomic": 0.049929407753306766,
"volume": 340.480705959788,
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"formula_full": "Tb4 Sb6 Rh7",
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"formula_anonymous": "A4B6C7",
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},
{
"id": "jvasp-48152",
"created_at": "2022-09-04T14:37:05.168331Z",
"updated_at": "2022-09-04T14:37:05.168358Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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],
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"density_atomic": 0.0880390942254288,
"volume": 249.88898617775217,
"volume_molar": 6.840302950618718,
"formula_full": "Li4 Co2 Si4 O12",
"formula_reduced": "Li2Co(SiO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 43
}
]
}