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{
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"results": [
{
"id": "jvasp-40165",
"created_at": "2022-09-04T14:38:07.913981Z",
"updated_at": "2022-09-04T14:38:07.914003Z",
"structure_string": "Cu4 H12 N4 Cl4\n1.0\n-4.180805 4.180805 4.180805\n-4.180805 -4.180805 -4.180805\n4.180805 -4.180805 4.180805\nCu H N Cl\n4 12 4 4\ndirect\n0.000000 0.243549 0.000000 Cu\n0.499999 0.499999 0.243549 Cu\n0.756450 0.256450 0.256450 Cu\n0.743549 0.000000 0.499999 Cu\n0.134903 0.969470 0.988653 H\n0.646249 0.511345 0.980816 H\n0.488654 0.634903 0.969470 H\n0.853750 0.834568 0.865095 H\n0.019183 0.530528 0.665431 H\n0.365096 0.353750 0.834568 H\n0.165431 0.519182 0.530528 H\n0.030529 0.665431 0.519182 H\n0.480816 0.146249 0.511345 H\n0.334568 0.865095 0.353750 H\n0.011346 0.980816 0.146249 H\n0.469471 0.988653 0.634903 H\n0.499999 0.499999 0.980359 N\n0.000000 0.980359 0.000000 N\n0.480359 0.000000 0.499999 N\n0.019640 0.519639 0.519639 N\n0.499999 0.499999 0.536689 Cl\n0.000000 0.536689 0.000000 Cl\n0.036689 0.000000 0.499999 Cl\n0.463310 0.963310 0.963310 Cl\n",
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"Cl"
],
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"volume": 292.3073438910207,
"volume_molar": 7.3346498753893865,
"formula_full": "Cu4 H12 N4 Cl4",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-34683",
"created_at": "2022-09-04T14:38:12.725511Z",
"updated_at": "2022-09-04T14:38:12.725538Z",
"structure_string": "K2 Sm2 Pd2 O6\n1.0\n3.933072 0.000000 0.000000\n-1.966536 6.387529 -1.662655\n0.000000 0.003629 7.361581\nK Sm Pd O\n2 2 2 6\ndirect\n0.355626 0.711252 0.436078 K\n0.644373 0.288748 0.563922 K\n0.350334 0.700671 0.922331 Sm\n0.649665 0.299329 0.077670 Sm\n0.006891 0.013782 0.770961 Pd\n0.993108 0.986219 0.229040 Pd\n0.830094 0.660191 0.133613 O\n0.847027 0.694056 0.722111 O\n0.169904 0.339809 0.866387 O\n0.493714 0.987430 0.190295 O\n0.506285 0.012571 0.809705 O\n0.152972 0.305944 0.277890 O\n",
"nsites": 12,
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"elements": [
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"Sm",
"Pd",
"O"
],
"chemical_system": "K-O-Pd-Sm",
"density": 6.17433217185833,
"density_atomic": 0.06487683360295383,
"volume": 184.9658704590916,
"volume_molar": 9.282420897504796,
"formula_full": "K2 Sm2 Pd2 O6",
"formula_reduced": "KSmPdO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.3931871791666666,
"spacegroup": 12
},
{
"id": "jvasp-29154",
"created_at": "2022-09-04T14:37:51.241125Z",
"updated_at": "2022-09-04T14:37:51.241150Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291125 0.000021 -0.000193\n-1.645545 2.850077 -0.001523\n-0.002020 -0.019539 34.367267\nMo W Se S\n2 2 6 2\ndirect\n0.333422 0.666960 0.094713 Mo\n0.333344 0.666749 0.467109 Mo\n0.666656 0.333259 0.280922 W\n0.666594 0.333078 0.660182 W\n0.333711 0.667222 0.709475 Se\n0.666349 0.332883 0.045699 Se\n0.666195 0.332526 0.418055 Se\n0.667129 0.334064 0.143775 Se\n0.667208 0.334164 0.516173 Se\n0.332761 0.665712 0.610806 Se\n0.333724 0.667327 0.325808 S\n0.332926 0.666061 0.236033 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.653096697561822,
"density_atomic": 0.03722492401954339,
"volume": 322.36466066928443,
"volume_molar": 16.177711355000557,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-29170",
"created_at": "2022-09-04T14:38:13.484130Z",
"updated_at": "2022-09-04T14:38:13.484155Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292715 0.000000 0.000000\n-1.646357 2.852108 -0.003825\n0.000000 -0.041987 31.362417\nMo W Se S\n2 2 6 2\ndirect\n0.338669 0.677338 0.064362 Mo\n0.323379 0.646759 0.479645 Mo\n0.666324 0.332649 0.275823 W\n0.671640 0.343281 0.683089 W\n0.333960 0.667924 0.329869 Se\n0.339311 0.678626 0.737093 Se\n0.671734 0.343470 0.010667 Se\n0.672290 0.344585 0.118123 Se\n0.332075 0.664153 0.221764 Se\n0.337174 0.674351 0.629031 Se\n0.655805 0.311610 0.430691 S\n0.657625 0.315251 0.528594 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 6.187354312681937,
"density_atomic": 0.040742942584180056,
"volume": 294.52953662358794,
"volume_molar": 14.780819396040181,
"formula_full": "Mo2 W2 Se6 S2",
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"spacegroup": 8
},
{
"id": "jvasp-28952",
"created_at": "2022-09-04T14:38:12.923214Z",
"updated_at": "2022-09-04T14:38:12.923223Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.383636 0.000002 -0.000015\n-1.691817 2.930317 0.000077\n-0.000094 0.000804 35.929779\nTe Mo W Se\n2 2 2 6\ndirect\n0.666636 0.333355 0.417145 Te\n0.666608 0.333277 0.522007 Te\n0.333432 0.666487 0.094163 Mo\n0.333290 0.666651 0.469578 Mo\n0.666760 0.333325 0.276314 W\n0.666520 0.333536 0.662862 W\n0.333427 0.666653 0.322606 Se\n0.333170 0.666827 0.709079 Se\n0.666775 0.333183 0.048162 Se\n0.666757 0.333120 0.140217 Se\n0.333428 0.666675 0.230047 Se\n0.333199 0.666906 0.616565 Se\n",
"nsites": 12,
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"elements": [
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"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.0060276317397,
"density_atomic": 0.033684360803978394,
"volume": 356.248410644702,
"volume_molar": 17.87815062023898,
"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-85787",
"created_at": "2022-09-04T14:38:08.708319Z",
"updated_at": "2022-09-04T14:38:08.708351Z",
"structure_string": "Ba2 Ca2 C2 O6\n1.0\n5.240012 0.000000 0.000000\n-2.620006 4.538041 0.000000\n0.000000 0.000000 13.161489\nBa Ca C O\n2 2 2 6\ndirect\n0.666699 0.333399 0.502726 Ba\n0.333300 0.666601 0.002726 Ba\n0.666631 0.333262 0.805131 Ca\n0.333368 0.666738 0.305131 Ca\n-0.000032 -0.000065 0.922121 C\n0.000032 0.000065 0.422121 C\n0.857327 0.714656 0.924009 O\n0.285250 0.142572 0.924007 O\n0.857321 0.142572 0.924007 O\n0.142672 0.285344 0.424009 O\n0.714749 0.857428 0.424007 O\n0.142677 0.857428 0.424007 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Ca",
"C",
"O"
],
"chemical_system": "Ba-C-Ca-O",
"density": 2.519297834577102,
"density_atomic": 0.0383420672035533,
"volume": 312.9721706524972,
"volume_molar": 15.706353880267324,
"formula_full": "Ba2 Ca2 C2 O6",
"formula_reduced": "BaCaCO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.019176148333333,
"spacegroup": 186
},
{
"id": "jvasp-10077",
"created_at": "2022-09-04T14:38:06.665944Z",
"updated_at": "2022-09-04T14:38:06.665963Z",
"structure_string": "Zr2 Tl2 Cu2 S6\n1.0\n3.735856 0.000000 0.000000\n-1.867928 7.048835 0.000000\n0.000000 -0.000000 9.814151\nZr Tl Cu S\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.255911 0.511824 0.250000 Tl\n0.744089 0.488176 0.750000 Tl\n0.460412 0.920825 0.750000 Cu\n0.539588 0.079175 0.250000 Cu\n0.376127 0.752253 0.549088 S\n0.623874 0.247746 0.450912 S\n0.623874 0.247746 0.049088 S\n0.061687 0.123374 0.750000 S\n0.938314 0.876625 0.250000 S\n0.376127 0.752253 0.950912 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Cu-S-Tl-Zr",
"density": 5.851437955171302,
"density_atomic": 0.0464323899221221,
"volume": 258.4402831757484,
"volume_molar": 12.969698027821806,
"formula_full": "Zr2 Tl2 Cu2 S6",
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},
{
"id": "jvasp-24471",
"created_at": "2022-09-04T14:38:31.419562Z",
"updated_at": "2022-09-04T14:38:31.419588Z",
"structure_string": "Ba2 Er2 Ag2 S6\n1.0\n3.928065 0.000018 -0.909300\n-0.430790 8.320177 -1.861187\n0.007268 0.055289 8.970426\nBa Er Ag S\n2 2 2 6\ndirect\n0.864255 0.428212 0.728489 Ba\n0.135744 0.571789 0.271511 Ba\n0.163612 0.081060 0.327234 Er\n0.836387 0.918941 0.672766 Er\n0.520338 0.211230 0.040799 Ag\n0.479661 0.788771 0.959201 Ag\n0.324812 0.128703 0.649614 S\n0.675187 0.871298 0.350386 S\n0.322728 0.698109 0.645438 S\n0.677271 0.301892 0.354563 S\n0.499999 0.500000 -0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 12,
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"elements": [
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"Er",
"Ag",
"S"
],
"chemical_system": "Ag-Ba-Er-S",
"density": 5.752562204600366,
"density_atomic": 0.040864398495542055,
"volume": 293.6541449719147,
"volume_molar": 14.736888298152639,
"formula_full": "Ba2 Er2 Ag2 S6",
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"spacegroup": 12
},
{
"id": "jvasp-116525",
"created_at": "2022-09-04T14:38:43.515976Z",
"updated_at": "2022-09-04T14:38:43.516004Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n8.180117 -0.085363 0.000000\n-6.977048 4.271114 0.000000\n-0.000000 -0.000000 10.107012\nK Hg Br O\n2 2 6 2\ndirect\n0.758758 0.241243 0.329572 K\n0.241242 0.758757 0.829571 K\n-0.000010 0.000010 0.579827 Hg\n0.000010 -0.000010 0.079827 Hg\n0.844917 0.155084 0.632369 Br\n0.155083 0.844915 0.132369 Br\n0.845001 0.155000 0.026794 Br\n0.154999 0.845000 0.526794 Br\n0.539450 0.460550 0.829571 Br\n0.460550 0.539450 0.329571 Br\n0.346808 0.653192 0.329566 O\n0.653192 0.346808 0.829565 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.7400016617779155,
"density_atomic": 0.03457203210222983,
"volume": 347.10137849334063,
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"formula_full": "K2 Hg2 Br6 O2",
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},
{
"id": "jvasp-112033",
"created_at": "2022-09-04T14:38:43.200494Z",
"updated_at": "2022-09-04T14:38:43.200518Z",
"structure_string": "H4 C12 S4 O4\n1.0\n3.695350 -0.019468 -0.078754\n0.487572 7.491464 2.563233\n-0.369587 -0.272098 10.474797\nH C S O\n4 12 4 4\ndirect\n0.237933 0.419412 0.267036 H\n0.237934 0.919412 0.767036 H\n0.218374 0.251142 0.091843 H\n0.218374 0.751142 0.591843 H\n0.020442 0.779065 0.296969 C\n0.020444 0.279065 0.796969 C\n0.861357 0.949014 0.319798 C\n0.861357 0.449014 0.819799 C\n0.952463 0.646233 0.115900 C\n0.952463 0.146233 0.615900 C\n0.938311 0.484594 0.946652 C\n0.105685 0.885861 0.570128 C\n0.105686 0.385861 0.070128 C\n0.117049 0.976483 0.666416 C\n0.117049 0.476483 0.166416 C\n0.938310 0.984593 0.446652 C\n0.782755 0.694832 0.950578 S\n0.782754 0.194833 0.450579 S\n0.296339 0.128183 0.902218 S\n0.296337 0.628183 0.402218 S\n0.893143 0.779716 0.171399 O\n0.664023 0.555976 0.728808 O\n0.664024 0.055976 0.228809 O\n0.893143 0.279717 0.671399 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.08206040308555071,
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"formula_full": "H4 C12 S4 O4",
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"spacegroup": 1
},
{
"id": "jvasp-112867",
"created_at": "2022-09-04T14:38:42.814698Z",
"updated_at": "2022-09-04T14:38:42.814721Z",
"structure_string": "Ag2 H6 Br2 N2\n1.0\n5.884654 -0.000000 0.000000\n0.000000 4.212099 0.507468\n-0.000000 -0.105519 6.719163\nAg H Br N\n2 6 2 2\ndirect\n0.749999 0.342579 0.028909 Ag\n0.250000 0.657421 0.971091 Ag\n0.749999 0.381326 0.432013 H\n0.250000 0.618674 0.567987 H\n0.890778 0.692307 0.322374 H\n0.390778 0.307692 0.677626 H\n0.109221 0.307692 0.677626 H\n0.609221 0.692307 0.322374 H\n0.749999 0.979848 0.750205 Br\n0.250000 0.020151 0.249795 Br\n0.749999 0.551970 0.311770 N\n0.250000 0.448030 0.688229 N\n",
"nsites": 12,
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"elements": [
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"N"
],
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"density": 4.076235026525395,
"density_atomic": 0.07191602077080249,
"volume": 166.8612900350006,
"volume_molar": 8.373851466549656,
"formula_full": "Ag2 H6 Br2 N2",
"formula_reduced": "AgH3BrN",
"formula_anonymous": "ABCD3",
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"spacegroup": 11
},
{
"id": "jvasp-57457",
"created_at": "2022-09-04T14:38:34.652178Z",
"updated_at": "2022-09-04T14:38:34.652204Z",
"structure_string": "K2 Nd2 Pd2 O6\n1.0\n3.959621 -0.000000 -0.000000\n-1.979810 6.441771 -1.715266\n-0.000000 -0.002464 7.402312\nK Nd Pd O\n2 2 2 6\ndirect\n0.643972 0.287944 0.564835 K\n0.356028 0.712056 0.435164 K\n0.350400 0.700799 0.920311 Nd\n0.649600 0.299201 0.079688 Nd\n0.993508 0.987016 0.230597 Pd\n0.006492 0.012985 0.769402 Pd\n0.847544 0.695090 0.716944 O\n0.493605 0.987210 0.193960 O\n0.168342 0.336685 0.864275 O\n0.152456 0.304910 0.283055 O\n0.831658 0.663316 0.135724 O\n0.506395 0.012791 0.806039 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.941520340360596,
"density_atomic": 0.06356139992998487,
"volume": 188.79382790842277,
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"formula_full": "K2 Nd2 Pd2 O6",
"formula_reduced": "KNdPdO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 12
}
]
}