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{
"id": "jvasp-57387",
"created_at": "2022-09-04T14:38:18.322379Z",
"updated_at": "2022-09-04T14:38:18.322397Z",
"structure_string": "Ba3 Nb1 Fe3 Si2 O14\n1.0\n4.324141 -7.489631 -0.000000\n4.324141 7.489631 0.000000\n0.000000 -0.000000 5.281363\nBa Nb Fe Si O\n3 1 3 2 14\ndirect\n0.432167 0.432167 0.000000 Ba\n-0.000000 0.567833 0.000000 Ba\n0.567833 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.254503 -0.000000 0.500000 Fe\n0.745497 0.745497 0.500000 Fe\n-0.000000 0.254503 0.500000 Fe\n0.666667 0.333333 0.522939 Si\n0.333333 0.666667 0.477060 Si\n0.823218 0.298508 0.649332 O\n0.475291 0.176781 0.649332 O\n0.666667 0.333333 0.217626 O\n0.781628 0.894671 0.775175 O\n0.894671 0.781628 0.224824 O\n0.524709 0.701492 0.350667 O\n0.701492 0.524709 0.649332 O\n0.333333 0.666667 0.782373 O\n0.218371 0.113043 0.224824 O\n0.113043 0.218371 0.775175 O\n0.176781 0.475291 0.350667 O\n0.298508 0.823218 0.350667 O\n0.105329 0.886957 0.775175 O\n0.886957 0.105329 0.224824 O\n",
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{
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"created_at": "2022-09-04T14:35:53.720913Z",
"updated_at": "2022-09-04T14:35:53.720928Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376511 0.000000 0.000000\n-2.188256 8.057339 0.000000\n0.000000 -0.000000 9.700226\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764126 0.528254 0.750000 K\n0.235873 0.471746 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877261 0.754526 0.057038 C\n0.122738 0.245474 0.942963 C\n0.122738 0.245474 0.557038 C\n0.877261 0.754526 0.442963 C\n0.553926 0.107852 0.250000 I\n0.446073 0.892149 0.750000 I\n0.807230 0.614463 0.087364 N\n0.192768 0.385537 0.587364 N\n0.807230 0.614463 0.412636 N\n0.192768 0.385537 0.912636 N\n",
"nsites": 14,
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"formula_full": "K2 Hg2 C4 I2 N4",
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{
"id": "jvasp-86732",
"created_at": "2022-09-04T14:37:40.615739Z",
"updated_at": "2022-09-04T14:37:40.615760Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376854 -0.000000 -0.000000\n-2.188426 8.052063 0.000000\n-0.000000 0.000000 9.705000\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764227 0.528457 0.750000 K\n0.235771 0.471543 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877191 0.754386 0.057055 C\n0.122807 0.245614 0.942945 C\n0.122807 0.245614 0.557055 C\n0.877191 0.754386 0.442945 C\n0.553768 0.107538 0.250000 I\n0.446230 0.892462 0.750000 I\n0.807133 0.614270 0.087485 N\n0.192865 0.385730 0.587485 N\n0.807133 0.614270 0.412514 N\n0.192865 0.385730 0.912514 N\n",
"nsites": 14,
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],
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"density": 4.064827836205717,
"density_atomic": 0.0409320288730136,
"volume": 342.03044377382844,
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"formula_full": "K2 Hg2 C4 I2 N4",
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{
"id": "jvasp-109488",
"created_at": "2022-09-04T14:38:49.267057Z",
"updated_at": "2022-09-04T14:38:49.267078Z",
"structure_string": "K1 Rb2 Gd1 Cl6\n1.0\n6.798114 -0.000000 3.924893\n2.266038 6.409323 3.924893\n-0.000000 -0.000000 7.849786\nK Rb Gd Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Gd\n0.761805 0.238194 0.238194 Cl\n0.238194 0.238194 0.761806 Cl\n0.238195 0.761805 0.761806 Cl\n0.238195 0.761805 0.238194 Cl\n0.761805 0.238194 0.761806 Cl\n0.761806 0.761805 0.238194 Cl\n",
"nsites": 10,
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"elements": [
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"Gd",
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],
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"density": 2.815918589184606,
"density_atomic": 0.029237590633117896,
"volume": 342.0254468120515,
"volume_molar": 20.597253842040672,
"formula_full": "K1 Rb2 Gd1 Cl6",
"formula_reduced": "KRb2GdCl6",
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{
"id": "jvasp-29101",
"created_at": "2022-09-04T14:38:34.279573Z",
"updated_at": "2022-09-04T14:38:34.279594Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n3.368092 0.000000 0.000000\n-1.684047 2.916904 0.000110\n0.000000 0.002002 34.811627\nTe Mo W S\n4 2 2 4\ndirect\n0.666609 0.333219 0.032978 Te\n0.666739 0.333481 0.416751 Te\n0.666545 0.333090 0.141659 Te\n0.666666 0.333331 0.526155 Te\n0.333235 0.666471 0.087236 Mo\n0.666634 0.333270 0.279343 Mo\n0.333355 0.666711 0.471462 W\n0.666746 0.333494 0.664844 W\n0.333281 0.666563 0.322752 S\n0.333412 0.666828 0.708440 S\n0.333329 0.666660 0.235937 S\n0.333435 0.666873 0.621194 S\n",
"nsites": 12,
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"elements": [
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"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.817752740042208,
"density_atomic": 0.03508737218826325,
"volume": 342.003383314468,
"volume_molar": 17.16327095596635,
"formula_full": "Te4 Mo2 W2 S4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-107872",
"created_at": "2022-09-04T14:37:49.644308Z",
"updated_at": "2022-09-04T14:37:49.644327Z",
"structure_string": "Rb2 Li1 Ce1 Br6\n1.0\n6.797906 -0.000000 3.924773\n2.265969 6.409127 3.924773\n-0.000000 -0.000000 7.849545\nRb Li Ce Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740951 0.259050 0.259049 Br\n0.259050 0.259050 0.740951 Br\n0.259050 0.740951 0.740950 Br\n0.259050 0.740951 0.259049 Br\n0.740951 0.259050 0.740950 Br\n0.740951 0.740951 0.259049 Br\n",
"nsites": 10,
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"elements": [
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"Li",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-Li-Rb",
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"density_atomic": 0.029240277107972456,
"volume": 341.9940229387726,
"volume_molar": 20.595361452159576,
"formula_full": "Rb2 Li1 Ce1 Br6",
"formula_reduced": "Rb2LiCeBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-30424",
"created_at": "2022-09-04T14:38:06.392427Z",
"updated_at": "2022-09-04T14:38:06.392457Z",
"structure_string": "Cr4 Ag4 O16\n1.0\n5.117941 0.000000 -0.789597\n0.000000 9.055679 0.000000\n-1.231535 0.000000 7.568779\nCr Ag O\n4 4 16\ndirect\n0.154878 0.514048 0.270072 Cr\n0.345122 0.014048 0.229928 Cr\n0.654877 0.985952 0.770072 Cr\n0.845121 0.485952 0.729928 Cr\n0.420790 0.693203 0.955758 Ag\n0.079209 0.193203 0.544242 Ag\n0.920790 0.806797 0.455758 Ag\n0.579209 0.306797 0.044241 Ag\n0.093811 0.061551 0.015464 O\n0.808127 0.995196 0.609308 O\n0.691872 0.495196 0.890692 O\n0.406189 0.561552 0.484536 O\n0.485513 0.855187 0.205008 O\n0.558387 0.152223 0.257600 O\n0.441612 0.847778 0.742399 O\n0.191872 0.004804 0.390692 O\n0.593810 0.438448 0.515464 O\n0.308127 0.504804 0.109308 O\n0.014486 0.355187 0.294992 O\n0.906188 0.938449 0.984536 O\n0.985512 0.644813 0.705008 O\n0.941612 0.652223 0.242399 O\n0.514486 0.144813 0.794992 O\n0.058386 0.347777 0.757600 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 341.9800022015488,
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"formula_full": "Cr4 Ag4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-28593",
"created_at": "2022-09-04T14:37:46.482690Z",
"updated_at": "2022-09-04T14:37:46.482719Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.348267 0.000005 0.000064\n-1.674128 2.899681 0.000001\n0.000675 0.000336 35.219638\nTe Mo Se S\n2 4 4 2\ndirect\n0.666658 0.333339 0.412452 Te\n0.666629 0.333337 0.520437 Te\n0.333403 0.666646 0.096327 Mo\n0.333311 0.666670 0.466474 Mo\n0.666698 0.333331 0.276034 Mo\n0.666595 0.333359 0.664113 Mo\n0.333252 0.666693 0.711371 Se\n0.666738 0.333295 0.049068 Se\n0.666731 0.333332 0.143636 Se\n0.333274 0.666688 0.616767 Se\n0.333330 0.666622 0.319129 S\n0.333400 0.666706 0.232938 S\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03509341874773075,
"volume": 341.9444564880405,
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"formula_full": "Te2 Mo4 Se4 S2",
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},
{
"id": "jvasp-29891",
"created_at": "2022-09-04T14:37:35.095744Z",
"updated_at": "2022-09-04T14:37:35.095762Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n4.851728 -0.164297 0.000000\n-0.234196 5.954803 0.000000\n0.000000 0.000000 11.850946\nMn H S O\n4 8 4 16\ndirect\n0.631665 0.795715 0.721239 Mn\n0.368335 0.204284 0.278762 Mn\n0.131665 0.295716 0.778762 Mn\n0.868335 0.704283 0.221239 Mn\n0.972453 0.743183 0.516892 H\n0.527546 0.756816 0.016892 H\n0.609680 0.414838 0.893352 H\n0.472453 0.243183 0.983109 H\n0.890320 0.085160 0.393351 H\n0.390320 0.585161 0.106649 H\n0.109679 0.914839 0.606649 H\n0.027547 0.256816 0.483109 H\n0.568516 0.288522 0.599071 S\n0.931484 0.211477 0.099071 S\n0.431484 0.711477 0.400929 S\n0.068515 0.788522 0.900929 S\n0.449057 0.305597 0.906670 O\n0.050943 0.194403 0.406670 O\n0.550943 0.694402 0.093330 O\n0.949057 0.805596 0.593330 O\n0.874167 0.289152 0.627675 O\n0.125832 0.710847 0.372325 O\n0.374167 0.789152 0.872325 O\n0.075078 0.426761 0.156872 O\n0.575077 0.926761 0.343128 O\n0.924922 0.573238 0.843129 O\n0.951164 0.973804 0.823753 O\n0.548835 0.526194 0.323753 O\n0.048836 0.026195 0.176247 O\n0.451164 0.473805 0.676247 O\n0.625833 0.210847 0.127675 O\n0.424922 0.073238 0.656872 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.09358621921423667,
"volume": 341.93068454604315,
"volume_molar": 6.434858476560715,
"formula_full": "Mn4 H8 S4 O16",
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"spacegroup": 14
},
{
"id": "jvasp-50357",
"created_at": "2022-09-04T14:36:12.531987Z",
"updated_at": "2022-09-04T14:36:12.532014Z",
"structure_string": "Rb4 Nb4 O12\n1.0\n4.885149 4.307932 -0.034854\n-4.885149 4.307932 0.034854\n-0.762156 0.000000 8.128979\nRb Nb O\n4 4 12\ndirect\n0.336721 0.663279 0.767268 Rb\n0.231489 0.231489 0.500000 Rb\n0.768510 0.768511 0.500000 Rb\n0.663279 0.336721 0.232732 Rb\n0.261603 0.738397 0.203073 Nb\n0.189328 0.189328 0.000000 Nb\n0.810672 0.810672 0.000000 Nb\n0.738396 0.261603 0.796927 Nb\n0.291405 0.045578 0.216325 O\n0.954421 0.708595 0.216325 O\n0.771694 0.548884 0.893772 O\n0.451116 0.228306 0.893772 O\n0.228306 0.451116 0.106229 O\n0.334439 0.665560 0.419012 O\n0.708594 0.954422 0.783675 O\n0.045578 0.291405 0.783675 O\n0.665560 0.334440 0.580988 O\n0.121851 0.878149 0.947007 O\n0.548884 0.771694 0.106229 O\n0.878148 0.121851 0.052993 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Nb-O-Rb",
"density": 4.3975469580099515,
"density_atomic": 0.058493546759100144,
"volume": 341.9180594804417,
"volume_molar": 10.295393412886362,
"formula_full": "Rb4 Nb4 O12",
"formula_reduced": "RbNbO3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-95247",
"created_at": "2022-09-04T14:35:56.268489Z",
"updated_at": "2022-09-04T14:35:56.268520Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.492110 -0.000000 0.000000\n-0.000000 4.752113 0.000000\n0.000000 0.000000 8.472122\nLi H Ir\n12 24 4\ndirect\n0.540714 0.250000 0.869265 Li\n0.770557 0.750000 0.758831 Li\n0.270557 0.750000 0.741168 Li\n0.229443 0.250000 0.241168 Li\n0.602915 0.750000 0.478542 Li\n0.102915 0.750000 0.021458 Li\n0.729443 0.250000 0.258832 Li\n0.897085 0.250000 0.978542 Li\n0.959286 0.750000 0.369265 Li\n0.459286 0.750000 0.130735 Li\n0.040714 0.250000 0.630735 Li\n0.397085 0.250000 0.521458 Li\n0.387476 0.750000 0.559471 H\n0.104712 0.495644 0.820787 H\n0.612524 0.250000 0.440529 H\n0.112524 0.250000 0.059471 H\n0.887476 0.750000 0.940529 H\n0.225673 0.250000 0.896886 H\n0.334239 0.250000 0.733681 H\n0.165761 0.750000 0.233681 H\n0.665761 0.750000 0.266318 H\n0.725673 0.250000 0.603113 H\n0.604712 0.004356 0.679212 H\n0.834239 0.250000 0.766318 H\n0.895288 0.995643 0.179212 H\n0.345901 0.498625 0.971226 H\n0.895288 0.504356 0.179212 H\n0.395288 0.995643 0.320788 H\n0.104712 0.004356 0.820787 H\n0.604712 0.495644 0.679212 H\n0.274327 0.750000 0.396886 H\n0.845901 0.001375 0.528774 H\n0.654099 -0.001375 0.028774 H\n0.154099 0.501375 0.471226 H\n0.654099 0.501375 0.028774 H\n0.154099 -0.001375 0.471226 H\n0.345901 0.001375 0.971226 Ir\n0.845901 0.498625 0.528774 Ir\n0.395288 0.504356 0.320788 Ir\n0.774327 0.750000 0.103113 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"H",
"Ir"
],
"chemical_system": "H-Ir-Li",
"density": 4.256301604144274,
"density_atomic": 0.11699449309887358,
"volume": 341.896434101351,
"volume_molar": 5.147371128751,
"formula_full": "Li12 H24 Ir4",
"formula_reduced": "Li3H6Ir",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.60426311,
"spacegroup": 1
},
{
"id": "jvasp-105080",
"created_at": "2022-09-04T14:36:47.187522Z",
"updated_at": "2022-09-04T14:36:47.187546Z",
"structure_string": "K1 Rb2 Al1 Br6\n1.0\n6.797185 -0.000000 3.924357\n2.265728 6.408448 3.924357\n-0.000000 -0.000000 7.848714\nK Rb Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.773763 0.226238 0.226238 Br\n0.226238 0.226238 0.773762 Br\n0.226238 0.773762 0.773762 Br\n0.226238 0.773762 0.226238 Br\n0.773763 0.226238 0.773762 Br\n0.773763 0.773762 0.226238 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Al-Br-K-Rb",
"density": 3.4797506391210327,
"density_atomic": 0.029249573706715555,
"volume": 341.8853245612961,
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"formula_full": "K1 Rb2 Al1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}