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{
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"results": [
{
"id": "jvasp-97832",
"created_at": "2022-09-04T14:35:46.778753Z",
"updated_at": "2022-09-04T14:35:46.778785Z",
"structure_string": "Ba12 B8 N16\n1.0\n4.262086 0.000000 0.000000\n0.000000 11.104663 0.000000\n0.000000 0.000000 14.832829\nBa B N\n12 8 16\ndirect\n0.903291 0.311996 0.386111 Ba\n0.096710 0.811996 0.113889 Ba\n0.596711 0.688004 0.886111 Ba\n0.773053 0.154932 0.092802 Ba\n0.273053 0.345068 0.907198 Ba\n0.226948 0.654932 0.407198 Ba\n0.726948 0.845068 0.592802 Ba\n0.651375 0.962143 0.329335 Ba\n0.151374 0.537857 0.670665 Ba\n0.348626 0.462143 0.170665 Ba\n0.848627 0.037857 0.829336 Ba\n0.403290 0.188004 0.613889 Ba\n0.596026 0.499886 0.520964 B\n0.096026 0.000114 0.479036 B\n0.903975 0.500113 0.020964 B\n0.403975 -0.000114 0.979037 B\n0.232853 0.858641 0.738528 B\n0.732854 0.641359 0.261472 B\n0.767148 0.358641 0.761472 B\n0.267147 0.141359 0.238528 B\n0.429802 0.399859 0.504674 N\n0.348819 0.966978 0.715270 N\n0.848820 0.533022 0.284730 N\n0.929803 0.100141 0.495326 N\n0.651182 0.466978 0.784730 N\n0.410139 0.245738 0.258362 N\n0.089861 0.754262 0.758363 N\n0.589862 0.745738 0.241638 N\n0.215527 0.889145 0.463235 N\n0.715527 0.610855 0.536765 N\n0.151181 0.033022 0.215270 N\n0.784474 0.389145 0.036765 N\n0.570199 0.899859 0.995326 N\n0.070198 0.600141 0.004674 N\n0.910140 0.254262 0.741638 N\n0.284474 0.110855 0.963235 N\n",
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{
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"updated_at": "2022-09-04T14:38:53.071754Z",
"structure_string": "Ba1 B1 N1\n1.0\n6.249637 -0.000000 -0.000000\n0.000000 6.249637 -0.000000\n0.000000 0.000000 6.751449\nBa B N\n1 1 1\ndirect\n0.000000 0.000000 0.669359 Ba\n0.000000 0.000000 0.217545 B\n0.000000 0.000000 0.026092 N\n",
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"elements": [
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"volume": 263.6978427522942,
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"formula_full": "Ba1 B1 N1",
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"spacegroup": 99
},
{
"id": "jvasp-55342",
"created_at": "2022-09-04T14:36:53.601602Z",
"updated_at": "2022-09-04T14:36:53.601625Z",
"structure_string": "Ba2 Mn1 B6 O12\n1.0\n6.120528 -0.029108 3.317884\n1.962292 5.797510 3.317884\n-0.040788 -0.029108 6.961864\nBa Mn B O\n2 1 6 12\ndirect\n0.212207 0.212207 0.212207 Ba\n0.787793 0.787793 0.787792 Ba\n0.000000 0.000000 0.000000 Mn\n0.757097 0.641003 0.365124 B\n0.634875 0.242902 0.358996 B\n0.641003 0.365125 0.757096 B\n0.358997 0.634875 0.242902 B\n0.242903 0.358997 0.634874 B\n0.365125 0.757097 0.641002 B\n0.426289 0.538837 0.802411 O\n0.461162 0.197588 0.573710 O\n0.197588 0.573710 0.461162 O\n0.678540 0.159099 0.914830 O\n0.159099 0.914831 0.678540 O\n0.321459 0.840900 0.085169 O\n0.085169 0.321459 0.840900 O\n0.840900 0.085169 0.321459 O\n0.802412 0.426289 0.538837 O\n0.573710 0.461162 0.197588 O\n0.538838 0.802411 0.426289 O\n0.914831 0.678540 0.159099 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Ba-Mn-O",
"density": 3.916899060120509,
"density_atomic": 0.08446581184635997,
"volume": 248.62130062987123,
"volume_molar": 7.129678420606481,
"formula_full": "Ba2 Mn1 B6 O12",
"formula_reduced": "Ba2Mn(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 3.465855556256157,
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},
{
"id": "jvasp-10501",
"created_at": "2022-09-04T14:36:51.051831Z",
"updated_at": "2022-09-04T14:36:51.051843Z",
"structure_string": "Ba2 Mg1 B2 O6\n1.0\n4.872991 -0.010905 4.055829\n1.894721 4.489564 4.055829\n-0.016477 -0.010905 6.339993\nBa Mg B O\n2 1 2 6\ndirect\n0.776649 0.776651 0.776650 Ba\n0.223350 0.223351 0.223350 Ba\n0.000000 0.000000 0.000000 Mg\n0.410185 0.410186 0.410185 B\n0.589814 0.589815 0.589815 B\n0.292266 0.739971 0.739971 O\n0.739970 0.739971 0.292267 O\n0.739970 0.292268 0.739971 O\n0.260029 0.707733 0.260029 O\n0.260028 0.260030 0.707733 O\n0.707733 0.260030 0.260029 O\n",
"nsites": 11,
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],
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"density": 4.967015537548166,
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"volume": 139.26734106898226,
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"formula_full": "Ba2 Mg1 B2 O6",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-35115",
"created_at": "2022-09-04T14:37:42.420922Z",
"updated_at": "2022-09-04T14:37:42.420942Z",
"structure_string": "Ba2 Mg1 B6 O12\n1.0\n3.562082 2.056467 5.527140\n-3.562000 2.056470 5.527084\n0.000044 -4.113222 5.527218\nBa Mg B O\n2 1 6 12\ndirect\n0.212853 0.212854 0.212851 Ba\n0.787147 0.787147 0.787147 Ba\n0.000000 0.000000 0.000000 Mg\n0.363369 0.644964 0.756828 B\n0.644963 0.756830 0.363368 B\n0.756828 0.363371 0.644963 B\n0.636631 0.355037 0.243171 B\n0.355036 0.243171 0.636631 B\n0.243171 0.636630 0.355036 B\n0.464647 0.572827 0.196407 O\n0.803591 0.535353 0.427173 O\n0.427171 0.803592 0.535350 O\n0.535353 0.427174 0.803592 O\n0.312082 0.084251 0.841886 O\n0.158115 0.687915 0.915749 O\n0.084250 0.841886 0.312082 O\n0.687917 0.915750 0.158113 O\n0.572828 0.196409 0.464649 O\n0.915750 0.158115 0.687917 O\n0.841885 0.312086 0.084250 O\n0.196409 0.464648 0.572826 O\n",
"nsites": 21,
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"elements": [
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"O"
],
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"density": 3.7991655548172996,
"density_atomic": 0.086442230662774,
"volume": 242.93681270124333,
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{
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"created_at": "2022-09-04T14:36:21.282621Z",
"updated_at": "2022-09-04T14:36:21.282647Z",
"structure_string": "Ba1 Mg6 B1\n1.0\n8.611170 -1.380198 0.000000\n-5.500871 6.767394 0.000000\n0.000000 0.000000 3.964940\nBa Mg B\n1 6 1\ndirect\n0.224617 0.275383 0.250000 Ba\n0.184913 0.858906 0.250000 Mg\n0.641093 0.315086 0.250000 Mg\n0.647519 0.852480 0.250000 Mg\n0.290452 0.703801 0.750000 Mg\n0.796198 0.209547 0.750000 Mg\n0.803481 0.696518 0.750000 Mg\n0.411723 0.088277 0.750000 B\n",
"nsites": 8,
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"volume": 200.95461406439742,
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"formula_full": "Ba1 Mg6 B1",
"formula_reduced": "BaMg6B",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-92853",
"created_at": "2022-09-04T14:35:49.646451Z",
"updated_at": "2022-09-04T14:35:49.646471Z",
"structure_string": "Ba1 Mg6 B1\n1.0\n7.963603 1.163195 0.000000\n-2.974445 5.151890 0.000000\n0.000000 0.000000 4.581995\nBa Mg B\n1 6 1\ndirect\n0.087628 0.293814 0.250000 Ba\n0.611892 0.316174 0.250000 Mg\n0.611892 0.795718 0.250000 Mg\n0.345027 0.154417 0.750001 Mg\n0.345027 0.690611 0.750001 Mg\n0.748128 0.124064 0.750001 Mg\n0.883219 0.691611 0.750001 Mg\n0.367181 0.933591 0.250000 B\n",
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"density_atomic": 0.03924620833093325,
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"formula_full": "Ba1 Mg6 B1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-22949",
"created_at": "2022-09-04T14:38:04.194172Z",
"updated_at": "2022-09-04T14:38:04.194202Z",
"structure_string": "Ba2 Li2 B18 O30\n1.0\n8.431585 0.003072 1.440367\n1.215687 8.343486 1.440367\n0.003551 0.003072 8.553729\nBa Li B O\n2 2 18 30\ndirect\n0.995741 0.995740 0.995741 Ba\n0.495741 0.495740 0.495741 Ba\n0.234384 0.234384 0.234384 Li\n0.734385 0.734384 0.734385 Li\n0.252148 0.679256 0.820446 B\n0.746845 0.610961 0.078283 B\n0.679256 0.820445 0.252148 B\n0.422597 0.890707 0.752716 B\n0.752716 0.422596 0.890708 B\n0.890708 0.752715 0.422597 B\n0.390708 0.922597 0.252716 B\n0.252716 0.390707 0.922597 B\n0.179256 0.752148 0.320445 B\n0.610961 0.078282 0.746845 B\n0.078283 0.746845 0.610961 B\n0.820446 0.252147 0.679256 B\n0.578283 0.110961 0.246845 B\n0.246845 0.578283 0.110961 B\n0.110961 0.246845 0.578283 B\n0.922597 0.252715 0.390708 B\n0.320445 0.179255 0.752148 B\n0.752148 0.320445 0.179256 B\n0.510041 0.798010 0.275068 O\n0.010040 0.775068 0.298010 O\n0.775068 0.298009 0.010041 O\n0.298010 0.010040 0.775068 O\n0.080654 0.247318 0.421136 O\n0.247319 0.421136 0.080654 O\n0.921136 0.747318 0.580655 O\n0.747319 0.580654 0.921136 O\n0.580655 0.921136 0.747319 O\n0.202062 0.729927 0.489540 O\n0.260224 0.601323 0.261030 O\n0.275068 0.510040 0.798010 O\n0.421136 0.080654 0.247319 O\n0.798010 0.275067 0.510041 O\n0.989540 0.229926 0.702062 O\n0.601323 0.261029 0.260224 O\n0.738417 0.402258 0.739917 O\n0.402258 0.739916 0.738417 O\n0.739917 0.738416 0.402259 O\n0.239917 0.902258 0.238417 O\n0.902259 0.238416 0.239917 O\n0.238416 0.239916 0.902258 O\n0.229927 0.702062 0.989540 O\n0.101323 0.760224 0.761030 O\n0.729927 0.489539 0.202062 O\n0.489540 0.202061 0.729927 O\n0.761030 0.101322 0.760224 O\n0.760225 0.761030 0.101323 O\n0.261030 0.260224 0.601323 O\n0.702062 0.989540 0.229927 O\n",
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"elements": [
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],
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"density": 2.6582286747435075,
"density_atomic": 0.08643069135696008,
"volume": 601.6381355234012,
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"formula_full": "Ba2 Li2 B18 O30",
"formula_reduced": "BaLi(B3O5)3",
"formula_anonymous": "ABC9D15",
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},
{
"id": "jvasp-62587",
"created_at": "2022-09-04T14:35:53.505541Z",
"updated_at": "2022-09-04T14:35:53.505568Z",
"structure_string": "Ba4 Li2 B10 O20\n1.0\n0.000000 4.442765 -0.018776\n14.682084 0.000000 0.000000\n0.000000 -1.657670 -6.506141\nBa Li B O\n4 2 10 20\ndirect\n0.335424 0.910741 0.696595 Ba\n0.664577 0.410741 0.303405 Ba\n0.664577 0.089259 0.303405 Ba\n0.335424 0.589259 0.696595 Ba\n0.988143 0.750000 0.978191 Li\n0.011859 0.250000 0.021810 Li\n0.558362 0.663649 0.175747 B\n0.441639 0.163649 0.824253 B\n0.441639 0.336350 0.824253 B\n0.233121 0.250000 0.496133 B\n0.558362 0.836350 0.175747 B\n0.953157 0.420630 0.823113 B\n0.046844 0.920630 0.176887 B\n0.046844 0.579370 0.176887 B\n0.953157 0.079370 0.823113 B\n0.766880 0.750000 0.503867 B\n0.665696 0.831968 0.403624 O\n0.780894 0.354376 0.894553 O\n0.219108 0.854376 0.105447 O\n0.219108 0.645623 0.105447 O\n0.780894 0.145623 0.894553 O\n0.665696 0.668031 0.403624 O\n0.334306 0.168031 0.596377 O\n0.334306 0.331969 0.596377 O\n0.378159 0.250000 0.917291 O\n0.279053 0.413080 0.897543 O\n0.830724 0.487337 0.692062 O\n0.169277 0.987337 0.307938 O\n0.169277 0.512663 0.307938 O\n0.830724 0.012663 0.692062 O\n0.720948 0.586920 0.102457 O\n0.279053 0.086920 0.897543 O\n0.950838 0.750000 0.695461 O\n0.720948 0.913080 0.102457 O\n0.621843 0.750000 0.082710 O\n0.049164 0.250000 0.304540 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "B-Ba-Li-O",
"density": 3.874512299214354,
"density_atomic": 0.08473651493917035,
"volume": 424.84636081438157,
"volume_molar": 7.10690162832765,
"formula_full": "Ba4 Li2 B10 O20",
"formula_reduced": "Ba2Li(BO2)5",
"formula_anonymous": "AB2C5D10",
"energy_above_hull": 3.103930547592593,
"spacegroup": 11
},
{
"id": "jvasp-16716",
"created_at": "2022-09-04T14:38:33.153778Z",
"updated_at": "2022-09-04T14:38:33.153802Z",
"structure_string": "Ba1 B2 Ir2\n1.0\n3.764678 -0.000000 -1.227682\n-0.400354 3.743330 -1.227682\n-0.002998 -0.003336 6.376823\nBa B Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.680610 0.680609 0.361219 B\n0.319391 0.319390 0.638782 B\n0.750000 0.249999 0.500000 Ir\n0.250001 0.750000 0.500000 Ir\n",
"nsites": 5,
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"elements": [
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],
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"volume": 89.83410937651563,
"volume_molar": 10.819873034292259,
"formula_full": "Ba1 B2 Ir2",
"formula_reduced": "Ba(BIr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-62061",
"created_at": "2022-09-04T14:36:03.679907Z",
"updated_at": "2022-09-04T14:36:03.679933Z",
"structure_string": "Ba3 Ge2 B6 O16\n1.0\n-5.142251 0.018122 -0.006274\n-0.218176 -7.680988 -0.021306\n1.910599 1.832360 8.287197\nBa Ge B O\n3 2 6 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.383006 0.919971 0.740943 Ba\n0.616994 0.080030 0.259057 Ba\n0.772316 0.669429 0.442539 Ge\n0.227685 0.330571 0.557461 Ge\n0.039597 0.193878 0.971793 B\n0.960403 0.806122 0.028207 B\n0.969570 0.591754 0.755137 B\n0.807112 0.254455 0.704607 B\n0.192888 0.745545 0.295393 B\n0.030430 0.408246 0.244863 B\n0.133120 0.562122 0.203337 O\n0.913942 0.274544 0.095808 O\n0.086059 0.725457 0.904192 O\n0.304987 0.176623 0.995018 O\n0.695014 0.823378 0.004982 O\n0.866881 0.437879 0.796664 O\n0.765752 0.675383 0.645767 O\n0.789881 0.453566 0.319666 O\n0.514732 0.215806 0.630002 O\n0.485269 0.784195 0.369999 O\n0.210119 0.546434 0.680335 O\n0.128423 0.868701 0.182200 O\n0.953473 0.202644 0.571335 O\n0.046527 0.797356 0.428665 O\n0.234248 0.324617 0.354234 O\n0.871577 0.131299 0.817801 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Ba-Ge-O",
"density": 4.4582713327825845,
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"formula_full": "Ba3 Ge2 B6 O16",
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"formula_anonymous": "A2B3C6D16",
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"spacegroup": 2
},
{
"id": "jvasp-51297",
"created_at": "2022-09-04T14:36:38.467833Z",
"updated_at": "2022-09-04T14:36:38.467862Z",
"structure_string": "Ba1 Ge2 B1\n1.0\n-0.000000 3.580402 3.580402\n3.580402 0.000000 3.580402\n3.580402 3.580402 -0.000000\nBa Ge B\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ge\n0.749999 0.749999 0.749999 Ge\n0.500000 0.500000 0.500000 B\n",
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],
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"density": 5.30775027097372,
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"volume": 91.79634062818383,
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"formula_full": "Ba1 Ge2 B1",
"formula_reduced": "BaGe2B",
"formula_anonymous": "ABC2",
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"spacegroup": 216
}
]
}