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{
"id": "jvasp-112434",
"created_at": "2022-09-04T14:38:41.204260Z",
"updated_at": "2022-09-04T14:38:41.204288Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n5.116882 0.000882 0.086645\n0.026188 6.918328 1.383090\n-0.053077 0.007276 7.380869\nLi V O F\n2 6 4 12\ndirect\n0.227839 0.166502 0.165131 Li\n0.772161 0.833498 0.834868 Li\n0.279776 0.665634 0.180694 V\n0.756663 0.826645 0.322325 V\n0.253757 0.683378 0.683596 V\n0.746243 0.316623 0.316404 V\n0.243337 0.173356 0.677675 V\n0.720223 0.334367 0.819305 V\n0.865121 0.070111 0.315571 O\n0.408415 0.427688 0.701090 O\n0.591584 0.572313 0.298909 O\n0.134879 0.929889 0.684428 O\n0.058884 0.193179 0.917081 F\n0.422674 0.926807 0.191854 F\n0.941116 0.806822 0.082918 F\n0.091185 0.683912 0.428325 F\n0.079050 0.422164 0.187459 F\n0.573692 0.311562 0.072049 F\n0.592851 0.797621 0.572084 F\n0.407148 0.202380 0.427916 F\n0.426307 0.688438 0.927951 F\n0.920949 0.577837 0.812541 F\n0.908814 0.316088 0.571675 F\n0.577326 0.073194 0.808145 F\n",
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"formula_full": "Li2 V6 O4 F12",
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{
"id": "jvasp-116850",
"created_at": "2022-09-04T14:38:34.123694Z",
"updated_at": "2022-09-04T14:38:34.123726Z",
"structure_string": "Fe8 O2 F14\n1.0\n7.418408 -0.080972 0.000000\n-4.808441 5.649622 0.000000\n-0.000000 -0.000000 6.920885\nFe O F\n8 2 14\ndirect\n0.524719 0.015422 -0.000000 Fe\n0.984579 0.475282 -0.000000 Fe\n0.746027 0.253973 0.500000 Fe\n0.245129 0.754871 0.500000 Fe\n0.496017 0.503983 -0.000000 Fe\n0.992609 0.007392 -0.000000 Fe\n0.732974 0.721117 0.500000 Fe\n0.278883 0.267027 0.500000 Fe\n0.852593 0.147408 -0.000000 O\n0.605665 0.394336 0.500000 O\n0.097804 0.902196 0.500000 F\n0.901480 0.098521 0.500000 F\n0.393162 0.606838 0.500000 F\n0.150470 0.849529 -0.000000 F\n0.643007 0.356994 -0.000000 F\n0.006928 0.504830 0.704106 F\n0.495170 0.993072 0.295895 F\n0.747765 0.746800 0.203811 F\n0.495170 0.993072 0.704106 F\n0.006928 0.504830 0.295895 F\n0.747765 0.746800 0.796190 F\n0.348758 0.651242 -0.000000 F\n0.253200 0.252235 0.203811 F\n0.253200 0.252235 0.796190 F\n",
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"elements": [
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],
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"density": 4.303416256493073,
"density_atomic": 0.08351661681782484,
"volume": 287.3679623822802,
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"formula_full": "Fe8 O2 F14",
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"formula_anonymous": "AB4C7",
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},
{
"id": "jvasp-113164",
"created_at": "2022-09-04T14:38:46.958510Z",
"updated_at": "2022-09-04T14:38:46.958527Z",
"structure_string": "Ba4 Cr4 O16\n1.0\n5.542889 -0.000000 0.000000\n0.000000 7.364658 0.000000\n-0.000000 -0.000000 9.165704\nBa Cr O\n4 4 16\ndirect\n0.250000 0.343860 0.683586 Ba\n0.750000 0.656140 0.316413 Ba\n0.750000 0.843860 0.816413 Ba\n0.250000 0.156140 0.183586 Ba\n0.250000 0.694480 0.057919 Cr\n0.750000 0.305520 0.942081 Cr\n0.750000 0.194480 0.442081 Cr\n0.250000 0.805520 0.557919 Cr\n0.750000 0.033566 0.316272 O\n0.250000 0.966434 0.683727 O\n0.250000 0.613944 0.889911 O\n0.750000 0.386056 0.110088 O\n0.750000 0.113944 0.610088 O\n0.250000 0.886057 0.389912 O\n0.006982 0.675904 0.581351 O\n0.993018 0.324097 0.418649 O\n0.993018 0.175903 0.918649 O\n0.493018 0.824097 0.081351 O\n0.750000 0.466434 0.816272 O\n0.493018 0.675904 0.581351 O\n0.006982 0.824097 0.081351 O\n0.506983 0.175903 0.918649 O\n0.506983 0.324097 0.418649 O\n0.250000 0.533567 0.183727 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
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"density": 4.497023683817877,
"density_atomic": 0.06414409000377115,
"volume": 374.15761917565584,
"volume_molar": 9.38845770459281,
"formula_full": "Ba4 Cr4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-25907",
"created_at": "2022-09-04T14:38:30.538405Z",
"updated_at": "2022-09-04T14:38:30.538434Z",
"structure_string": "Mn6 F18\n1.0\n5.172652 0.000000 0.000000\n-2.586326 4.479155 0.001138\n0.000000 -0.001441 13.433134\nMn F\n6 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666652 0.333330 0.333329 Mn\n0.333322 0.666671 0.166671 Mn\n0.333348 0.666671 0.666671 Mn\n0.666677 0.333330 0.833329 Mn\n0.333376 0.263072 0.416681 F\n0.070304 0.736929 0.083319 F\n0.666624 0.736929 0.583319 F\n0.929696 0.263072 0.916680 F\n0.666732 0.929778 0.083357 F\n0.736956 0.070224 0.416643 F\n0.333268 0.070224 0.916643 F\n0.263044 0.929778 0.583357 F\n-0.000101 0.403535 0.249976 F\n0.403635 0.403535 0.749976 F\n0.403465 0.000000 0.250000 F\n0.596364 0.596466 0.250024 F\n0.263161 0.333377 0.083330 F\n0.929785 0.666624 0.416670 F\n0.736838 0.666624 0.916670 F\n0.070215 0.333377 0.583329 F\n0.000100 0.596466 0.750024 F\n0.596535 0.000000 0.750000 F\n",
"nsites": 24,
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"density_atomic": 0.07711245505325746,
"volume": 311.23376870084707,
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"formula_full": "Mn6 F18",
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},
{
"id": "jvasp-24953",
"created_at": "2022-09-04T14:38:30.998225Z",
"updated_at": "2022-09-04T14:38:30.998242Z",
"structure_string": "K4 Na4 Ge4 O12\n1.0\n4.801822 0.000000 0.000000\n0.000000 6.907163 0.000000\n0.000000 0.000000 10.736453\nK Na Ge O\n4 4 4 12\ndirect\n0.525088 0.886002 0.735807 K\n0.525088 0.386002 0.764192 K\n0.025088 0.613997 0.235807 K\n0.025088 0.113997 0.264193 K\n0.539455 0.878533 0.417101 Na\n0.039455 0.621466 0.917101 Na\n0.539455 0.378534 0.082899 Na\n0.039455 0.121466 0.582899 Na\n0.001244 0.131939 0.950278 Ge\n0.501243 0.868061 0.049722 Ge\n0.501243 0.368061 0.450278 Ge\n0.001244 0.631939 0.549721 Ge\n0.057720 0.839388 0.458135 O\n0.122815 0.913602 0.031778 O\n0.557720 0.160612 0.541865 O\n0.568377 0.860450 0.208254 O\n0.622815 0.586397 0.531778 O\n0.122815 0.413602 0.468222 O\n0.068377 0.639549 0.708254 O\n0.622815 0.086397 0.968222 O\n0.057720 0.339388 0.041865 O\n0.557720 0.660612 0.958135 O\n0.568377 0.360450 0.291746 O\n0.068377 0.139550 0.791746 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.408344516229646,
"density_atomic": 0.06739763425350732,
"volume": 356.0955850427503,
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"formula_full": "K4 Na4 Ge4 O12",
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"formula_anonymous": "ABCD3",
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"spacegroup": 33
},
{
"id": "jvasp-116844",
"created_at": "2022-09-04T14:38:34.055897Z",
"updated_at": "2022-09-04T14:38:34.055927Z",
"structure_string": "Mn4 Cr4 O16\n1.0\n4.852796 -0.000000 0.000000\n0.000000 5.975166 0.000000\n-0.000000 -0.000000 10.159673\nMn Cr O\n4 4 16\ndirect\n0.922266 0.250000 0.727394 Mn\n0.577735 0.250000 0.227394 Mn\n0.422266 0.750000 0.772605 Mn\n0.077735 0.750000 0.272605 Mn\n0.367499 0.250000 0.917107 Cr\n0.132501 0.250000 0.417107 Cr\n0.867499 0.750000 0.582893 Cr\n0.632502 0.750000 0.082893 Cr\n0.293127 0.750000 0.112295 O\n0.206873 0.750000 0.612295 O\n0.679355 0.750000 0.919491 O\n0.820646 0.750000 0.419492 O\n0.722255 0.525953 0.661321 O\n0.777746 0.525953 0.161321 O\n0.277745 0.474048 0.338679 O\n0.706874 0.250000 0.887704 O\n0.320646 0.250000 0.080508 O\n0.793127 0.250000 0.387704 O\n0.722255 0.974048 0.661321 O\n0.179355 0.250000 0.580508 O\n0.277745 0.025952 0.338679 O\n0.222255 0.025952 0.838679 O\n0.222255 0.474048 0.838679 O\n0.777746 0.974048 0.161321 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.8539854871435226,
"density_atomic": 0.08146845899898611,
"volume": 294.59253673005753,
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"formula_full": "Mn4 Cr4 O16",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-112543",
"created_at": "2022-09-04T14:38:40.673776Z",
"updated_at": "2022-09-04T14:38:40.673811Z",
"structure_string": "Ho4 Ni4 B16\n1.0\n6.261097 -0.007734 -2.647591\n-2.753797 5.622988 -2.647591\n0.004831 0.007734 6.797871\nHo Ni B\n4 4 16\ndirect\n0.794804 0.794805 0.000001 Ho\n0.205196 0.205196 0.000000 Ho\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.271278 0.500000 0.771278 Ni\n0.728722 0.500001 0.228722 Ni\n0.500000 0.728722 0.228722 Ni\n0.500000 0.271278 0.771278 Ni\n0.418890 0.418890 0.531542 B\n0.887348 0.887348 0.468458 B\n0.581111 0.112653 0.000000 B\n0.112652 0.581111 0.000000 B\n0.581111 0.581111 0.468458 B\n0.112652 0.112652 0.531542 B\n0.888942 0.724983 0.613925 B\n0.724983 0.111059 0.836042 B\n0.888942 0.275018 0.163959 B\n0.111058 0.724983 0.836041 B\n0.887348 0.418890 0.000001 B\n0.275017 0.888942 0.163959 B\n0.724983 0.888942 0.613925 B\n0.275017 0.111059 0.386076 B\n0.111059 0.275017 0.386076 B\n0.418890 0.887348 0.000000 B\n",
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],
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"density": 7.403067951557176,
"density_atomic": 0.100234641961633,
"volume": 239.43817756326726,
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"formula_full": "Ho4 Ni4 B16",
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},
{
"id": "jvasp-54600",
"created_at": "2022-09-04T14:38:31.064629Z",
"updated_at": "2022-09-04T14:38:31.064656Z",
"structure_string": "Cu2 Sb2 Mo4 O16\n1.0\n-4.915130 0.000339 -0.000047\n-0.000367 -5.596019 0.001571\n2.457375 2.098667 10.769922\nCu Sb Mo O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.500000 Cu\n0.499999 -0.000000 0.500000 Cu\n0.198293 0.749998 -0.000002 Sb\n0.801707 0.250002 0.000002 Sb\n0.605366 0.719772 0.725428 Mo\n0.879922 0.780230 0.274566 Mo\n0.394633 0.280227 0.274571 Mo\n0.120077 0.219770 0.725434 Mo\n0.211730 0.210800 0.579182 O\n0.433315 0.512427 0.792778 O\n0.632534 0.289198 0.420818 O\n0.367465 0.710802 0.579181 O\n0.120377 0.460298 0.322652 O\n0.962245 0.620507 0.104842 O\n0.566685 0.487572 0.207222 O\n0.142600 0.120513 0.104842 O\n0.879622 0.539701 0.677348 O\n0.037755 0.379492 0.895157 O\n0.640542 0.987574 0.207225 O\n0.788269 0.789199 0.420818 O\n0.359457 0.012425 0.792774 O\n0.202269 0.960296 0.322650 O\n0.797731 0.039704 0.677350 O\n0.857399 0.879487 0.895157 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08101429937490578,
"volume": 296.2439987160342,
"volume_molar": 7.433429414888405,
"formula_full": "Cu2 Sb2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 15
},
{
"id": "jvasp-56745",
"created_at": "2022-09-04T14:38:33.971503Z",
"updated_at": "2022-09-04T14:38:33.971523Z",
"structure_string": "Na8 P4 Se12\n1.0\n7.984350 0.000000 0.000000\n0.000000 8.816386 -1.056415\n0.000000 -0.018465 8.879434\nNa P Se\n8 4 12\ndirect\n0.250000 0.278081 0.221919 Na\n0.750000 0.221919 0.278081 Na\n0.152724 0.815200 0.184801 Na\n0.847276 0.184801 0.815199 Na\n0.250000 0.778082 0.721919 Na\n0.347276 0.315200 0.684801 Na\n0.652724 0.684801 0.315200 Na\n0.750000 0.721920 0.778081 Na\n0.552533 0.920402 0.079599 P\n0.947467 0.420402 0.579599 P\n0.447467 0.079599 0.920401 P\n0.052533 0.579599 0.420401 P\n0.462361 0.000292 0.311319 Se\n0.537639 -0.000292 0.688680 Se\n0.537639 0.311320 0.000292 Se\n0.172369 0.055494 0.944506 Se\n0.962361 0.811320 0.500292 Se\n0.962361 0.499708 0.188681 Se\n0.462361 0.688681 -0.000292 Se\n0.672369 0.444507 0.555494 Se\n0.327632 0.555494 0.444507 Se\n0.037639 0.188681 0.499708 Se\n0.037639 0.500293 0.811320 Se\n0.827632 0.944507 0.055494 Se\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.335806853941689,
"density_atomic": 0.038406437545740045,
"volume": 624.895239799767,
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"formula_full": "Na8 P4 Se12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 64
},
{
"id": "jvasp-116829",
"created_at": "2022-09-04T14:38:33.944667Z",
"updated_at": "2022-09-04T14:38:33.944692Z",
"structure_string": "Li2 Mn4 Si4 O14\n1.0\n4.935080 -0.075019 0.148098\n2.144448 4.445450 -0.148244\n0.150053 -0.242647 12.965278\nLi Mn Si O\n2 4 4 14\ndirect\n0.334408 0.286390 0.910648 Li\n0.713610 0.665591 0.410648 Li\n0.024620 0.964369 0.253144 Mn\n0.035629 -0.024620 0.753144 Mn\n0.070261 0.938626 0.009475 Mn\n0.061375 0.929740 0.509475 Mn\n0.691314 0.629423 0.866478 Si\n0.370577 0.308685 0.366477 Si\n0.704933 0.589243 0.635703 Si\n0.410756 0.295067 0.135703 Si\n0.777125 0.134581 0.126790 O\n0.865420 0.222874 0.626789 O\n0.319598 0.084777 0.444346 O\n0.915222 0.680401 0.944346 O\n0.279330 0.170068 0.043442 O\n0.829932 0.720668 0.543442 O\n0.343208 0.720505 0.640137 O\n0.312541 0.190896 0.248596 O\n0.332957 0.868832 0.875964 O\n0.131168 0.667043 0.375964 O\n0.721251 0.287073 0.863299 O\n0.279494 0.656792 0.140137 O\n0.809103 0.687457 0.748597 O\n0.712927 0.278748 0.363298 O\n",
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"elements": [
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],
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"density": 3.30725762405314,
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"volume": 286.1747928283154,
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"formula_full": "Li2 Mn4 Si4 O14",
"formula_reduced": "LiMn2Si2O7",
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"spacegroup": 9
},
{
"id": "jvasp-112751",
"created_at": "2022-09-04T14:38:41.305704Z",
"updated_at": "2022-09-04T14:38:41.305732Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n5.175595 0.002280 -2.455339\n2.118700 6.260053 1.055215\n0.097084 0.185265 6.690330\nLi Nb V O\n6 2 4 12\ndirect\n0.750010 0.333310 0.166675 Li\n0.250004 0.333335 0.166669 Li\n0.758208 0.982661 0.495240 Li\n0.240604 0.997845 0.491347 Li\n0.741783 0.683990 0.838128 Li\n0.259381 0.668822 0.841982 Li\n0.474378 0.342346 0.658657 Nb\n0.025618 0.324325 0.674668 Nb\n0.467237 0.008267 -0.005600 V\n0.455836 0.688246 0.312524 V\n0.044162 0.978425 0.020806 V\n0.032766 0.658405 0.338932 V\n0.876785 0.313889 0.913801 O\n0.641457 0.006675 0.781483 O\n0.113996 -0.013126 0.745258 O\n0.858544 0.659995 0.551846 O\n0.386006 0.679797 0.588070 O\n0.627992 0.687138 0.103734 O\n0.112210 0.664363 0.072958 O\n0.872010 0.979531 0.229598 O\n0.387792 0.002305 0.260368 O\n0.623212 0.352782 0.419528 O\n0.105297 0.330776 0.390174 O\n0.394701 0.335896 0.943155 O\n",
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"elements": [
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"density_atomic": 0.1109837274702545,
"volume": 216.24791802413017,
"volume_molar": 5.426147505826053,
"formula_full": "Li6 Nb2 V4 O12",
"formula_reduced": "Li3NbV2O6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.9218607333333333,
"spacegroup": 2
},
{
"id": "jvasp-12868",
"created_at": "2022-09-04T14:38:30.839577Z",
"updated_at": "2022-09-04T14:38:30.839601Z",
"structure_string": "Tl12 Ag4 Te8\n1.0\n7.611935 0.000000 0.000000\n0.000000 8.889505 -4.441374\n0.000000 0.072065 11.190665\nTl Ag Te\n12 4 8\ndirect\n0.289781 0.332844 0.413751 Tl\n0.492329 0.963651 0.235283 Tl\n0.489848 0.512915 0.209253 Tl\n0.510153 0.487084 0.790748 Tl\n0.007671 0.463651 0.235283 Tl\n0.989848 0.987084 0.790748 Tl\n0.789781 0.167155 0.586249 Tl\n0.710220 0.667155 0.586249 Tl\n0.992330 0.536348 0.764717 Tl\n0.010152 0.012915 0.209253 Tl\n0.210220 0.832844 0.413752 Tl\n0.507671 0.036348 0.764717 Tl\n0.669419 0.175692 0.093658 Ag\n0.330582 0.824307 0.906343 Ag\n0.830582 0.675691 0.093658 Ag\n0.169419 0.324308 0.906343 Ag\n0.274744 0.147425 0.040115 Te\n0.229023 0.190394 0.626003 Te\n0.770977 0.809605 0.373997 Te\n0.270977 0.690394 0.626004 Te\n0.729024 0.309605 0.373997 Te\n0.225256 0.647424 0.040115 Te\n0.725256 0.852574 0.959885 Te\n0.774745 0.352575 0.959885 Te\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Te"
],
"chemical_system": "Ag-Te-Tl",
"density": 8.535566169095887,
"density_atomic": 0.03159276453961648,
"volume": 759.6676121807778,
"volume_molar": 19.061772047357227,
"formula_full": "Tl12 Ag4 Te8",
"formula_reduced": "Tl3AgTe2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}