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"results": [
{
"id": "jvasp-95463",
"created_at": "2022-09-04T14:36:35.135839Z",
"updated_at": "2022-09-04T14:36:35.135854Z",
"structure_string": "H20 C8 Cl4 O4\n1.0\n5.906024 0.000000 -2.134186\n0.000000 7.779288 0.000000\n-0.046583 0.000000 8.066731\nH C Cl O\n20 8 4 4\ndirect\n0.462507 0.833454 0.049427 H\n0.448756 0.438030 0.150329 H\n0.938329 0.237132 0.793644 H\n0.614948 0.520247 0.653030 H\n0.948756 0.061970 0.650328 H\n0.885052 0.020247 0.846969 H\n0.051244 0.938031 0.349671 H\n0.537493 0.166547 0.950572 H\n0.191298 0.815062 0.669586 H\n0.438329 0.262868 0.293644 H\n0.551244 0.561970 0.849671 H\n0.061671 0.762868 0.206355 H\n0.037493 0.333454 0.450572 H\n0.691297 0.684939 0.169586 H\n0.114948 0.979753 0.153031 H\n0.808702 0.184939 0.330413 H\n0.962507 0.666547 0.549427 H\n0.308702 0.315062 0.830413 H\n0.385052 0.479753 0.346969 H\n0.561671 0.737132 0.706355 H\n0.483486 0.399193 0.288531 C\n0.132251 0.681202 0.648039 C\n0.983486 0.100807 0.788531 C\n0.516514 0.600807 0.711468 C\n0.632250 0.818798 0.148039 C\n0.867749 0.318798 0.351960 C\n0.016514 0.899193 0.211469 C\n0.367750 0.181202 0.851960 C\n0.094190 0.622395 0.862173 Cl\n0.594189 0.877605 0.362173 Cl\n0.405811 0.122395 0.637826 Cl\n0.905810 0.377605 0.137826 Cl\n0.780282 0.926512 0.108688 O\n0.719717 0.426511 0.391311 O\n0.280283 0.573489 0.608688 O\n0.219718 0.073489 0.891311 O\n",
"nsites": 36,
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"elements": [
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"volume": 369.84983444885273,
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"formula_full": "H20 C8 Cl4 O4",
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},
{
"id": "jvasp-111516",
"created_at": "2022-09-04T14:38:41.592279Z",
"updated_at": "2022-09-04T14:38:41.592303Z",
"structure_string": "H8 C4 Br4 Cl4\n1.0\n5.892180 0.075061 2.151171\n4.231771 4.100675 2.151171\n0.348319 0.143668 14.450777\nH C Br Cl\n8 4 4 4\ndirect\n0.209371 0.452654 0.528757 H\n0.547346 0.790630 0.971243 H\n0.790628 0.547347 0.471243 H\n0.452653 0.209372 0.028757 H\n0.021423 0.511007 0.659625 H\n0.488993 0.978578 0.840375 H\n0.978576 0.488994 0.340375 H\n0.511006 0.021424 0.159625 H\n0.340642 0.238196 0.107499 C\n0.761804 0.659359 0.392501 C\n0.659357 0.761805 0.892501 C\n0.238196 0.340643 0.607499 C\n0.606247 0.223904 0.632495 Br\n0.776096 0.393754 0.867505 Br\n0.393752 0.776097 0.367505 Br\n0.223903 0.606248 0.132495 Br\n0.316341 -0.009362 0.628712 Cl\n0.009361 0.683660 0.871288 Cl\n0.683659 0.009362 0.371288 Cl\n-0.009362 0.316342 0.128712 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
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],
"chemical_system": "Br-C-Cl-H",
"density": 2.519906950494824,
"density_atomic": 0.058644359520838796,
"volume": 341.03876593439753,
"volume_molar": 10.268917265368174,
"formula_full": "H8 C4 Br4 Cl4",
"formula_reduced": "H2CBrCl",
"formula_anonymous": "ABCD2",
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"spacegroup": 15
},
{
"id": "jvasp-61797",
"created_at": "2022-09-04T14:35:41.687354Z",
"updated_at": "2022-09-04T14:35:41.687383Z",
"structure_string": "H24 Au2 C8 N2\n1.0\n7.591195 0.000000 0.000000\n0.000000 7.591195 0.000000\n0.000000 -0.000000 5.438455\nH Au C N\n24 2 8 2\ndirect\n0.842467 0.119124 0.724672 H\n0.000000 0.278043 0.040889 H\n0.000000 0.721956 0.040889 H\n0.778043 0.500000 0.040889 H\n0.221956 0.500000 0.040889 H\n0.500000 0.221956 0.959112 H\n0.500000 0.778043 0.959112 H\n0.721956 0.000000 0.959112 H\n0.619124 0.342467 0.724672 H\n0.380875 0.657532 0.724672 H\n0.842467 0.880875 0.724672 H\n0.157532 0.119124 0.724672 H\n0.278043 0.000000 0.959112 H\n0.880875 0.842467 0.275329 H\n0.342467 0.619124 0.275329 H\n0.657532 0.380875 0.275329 H\n0.880875 0.157532 0.275329 H\n0.119124 0.842467 0.275329 H\n0.657532 0.619124 0.275329 H\n0.342467 0.380875 0.275329 H\n0.380875 0.342467 0.724672 H\n0.619124 0.657532 0.724672 H\n0.157532 0.880875 0.724672 H\n0.119124 0.157532 0.275329 H\n0.000000 0.500000 0.643794 Au\n0.500000 0.000000 0.356207 Au\n0.839023 0.000000 0.839278 C\n0.160976 0.000000 0.839278 C\n0.500000 0.660976 0.839278 C\n0.500000 0.339024 0.839278 C\n0.339024 0.500000 0.160723 C\n0.660976 0.500000 0.160723 C\n0.000000 0.839023 0.160723 C\n0.000000 0.160976 0.160723 C\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Au-C-H-N",
"density": 2.8729691105994988,
"density_atomic": 0.11487001195384908,
"volume": 313.3977213692952,
"volume_molar": 5.242569977636544,
"formula_full": "H24 Au2 C8 N2",
"formula_reduced": "H12AuC4N",
"formula_anonymous": "ABC4D12",
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"spacegroup": 129
},
{
"id": "jvasp-100396",
"created_at": "2022-09-04T14:36:41.372720Z",
"updated_at": "2022-09-04T14:36:41.372739Z",
"structure_string": "Ge1 Te1 Pb2 Se2\n1.0\n4.325735 0.000000 0.000000\n-2.162867 3.746196 -0.000000\n0.000000 -0.000000 10.835597\nGe Te Pb Se\n1 1 2 2\ndirect\n0.000000 0.000000 0.005326 Ge\n0.666666 0.333333 0.862098 Te\n0.666666 0.333333 0.314699 Pb\n0.333333 0.666668 0.652767 Pb\n0.333333 0.666668 0.163077 Se\n0.000000 0.000000 0.502034 Se\n",
"nsites": 6,
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"elements": [
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"Se"
],
"chemical_system": "Ge-Pb-Se-Te",
"density": 7.305973040144273,
"density_atomic": 0.03417023769161119,
"volume": 175.59140366977906,
"volume_molar": 17.623935819089834,
"formula_full": "Ge1 Te1 Pb2 Se2",
"formula_reduced": "GeTe(PbSe)2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.8548703483333333,
"spacegroup": 156
},
{
"id": "jvasp-25630",
"created_at": "2022-09-04T14:37:39.863565Z",
"updated_at": "2022-09-04T14:37:39.863585Z",
"structure_string": "Ge4 Cl4 O8 F20\n1.0\n7.481837 -0.000000 -0.000000\n-3.740918 7.406229 0.000000\n-0.000000 0.000000 8.927574\nGe Cl O F\n4 4 8 20\ndirect\n0.770158 0.768879 0.184290 Ge\n0.229843 0.231121 0.684290 Ge\n0.001279 0.231121 0.315709 Ge\n-0.001280 0.768879 0.815709 Ge\n0.611496 0.222992 0.000000 Cl\n0.724457 0.448914 0.500000 Cl\n0.388504 0.777008 0.500000 Cl\n0.275543 0.551086 0.000000 Cl\n0.654504 0.125854 0.886480 O\n0.393152 0.649173 0.876025 O\n0.256022 0.649173 0.123974 O\n0.743979 0.350828 0.623974 O\n0.606848 0.350828 0.376025 O\n0.471350 0.125854 0.113520 O\n0.528650 0.874146 0.613520 O\n0.345496 0.874146 0.386480 O\n0.977887 0.000000 0.250000 F\n0.080273 0.720854 0.633809 F\n0.359419 0.279146 0.866190 F\n0.919728 0.279146 0.133810 F\n0.072216 0.323857 0.749064 F\n0.635782 0.884341 0.118708 F\n0.364219 0.115659 0.618708 F\n0.920056 0.840111 0.000000 F\n0.595297 0.557355 0.097782 F\n0.962058 0.557355 0.902218 F\n0.751440 0.115659 0.381292 F\n0.037942 0.442645 0.402218 F\n0.404703 0.442645 0.597782 F\n0.248560 0.884341 0.881291 F\n0.748359 0.676143 0.750936 F\n0.022113 0.000000 0.750000 F\n0.927784 0.676143 0.249064 F\n0.251641 0.323857 0.250936 F\n0.640581 0.720854 0.366190 F\n0.079944 0.159889 0.500000 F\n",
"nsites": 36,
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"elements": [
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"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-Ge-O",
"density": 3.156406893593177,
"density_atomic": 0.0727718915114905,
"volume": 494.69649959992717,
"volume_molar": 8.275366539083459,
"formula_full": "Ge4 Cl4 O8 F20",
"formula_reduced": "GeClO2F5",
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"spacegroup": 20
},
{
"id": "jvasp-95753",
"created_at": "2022-09-04T14:36:05.219079Z",
"updated_at": "2022-09-04T14:36:05.219112Z",
"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Mo",
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],
"chemical_system": "Ga-Mo-Se-Te",
"density": 6.831581901344104,
"density_atomic": 0.041792616205892995,
"volume": 311.05973208173856,
"volume_molar": 14.409580702800902,
"formula_full": "Ga1 Te4 Mo4 Se4",
"formula_reduced": "GaTe4(MoSe)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 216
},
{
"id": "jvasp-11435",
"created_at": "2022-09-04T14:37:19.361610Z",
"updated_at": "2022-09-04T14:37:19.361630Z",
"structure_string": "Ga1 Si1 Mo4 S8\n1.0\n6.457674 -0.000000 3.728339\n2.152558 6.088353 3.728339\n0.000000 0.000000 7.456680\nGa Si Mo S\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Si\n0.782352 0.405882 0.405883 Mo\n0.405882 0.405882 0.782352 Mo\n0.405882 0.405882 0.405882 Mo\n0.405882 0.782352 0.405883 Mo\n0.136033 0.136033 0.136033 S\n0.591901 0.136033 0.136033 S\n0.136033 0.136033 0.591901 S\n0.136033 0.591901 0.136033 S\n0.625839 0.122481 0.625840 S\n0.625840 0.625839 0.625840 S\n0.625840 0.625839 0.122481 S\n0.122481 0.625839 0.625840 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ga-Mo-S-Si",
"density": 4.180575668970773,
"density_atomic": 0.04775365176818611,
"volume": 293.17129646882665,
"volume_molar": 12.610848672335466,
"formula_full": "Ga1 Si1 Mo4 S8",
"formula_reduced": "GaSi(MoS2)4",
"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-91584",
"created_at": "2022-09-04T14:36:15.931072Z",
"updated_at": "2022-09-04T14:36:15.931101Z",
"structure_string": "Ga1 Si3 C3 N1\n1.0\n0.000000 -3.114638 0.000000\n-5.115212 0.000000 -0.021115\n0.001534 0.000000 -5.404853\nGa Si C N\n1 3 3 1\ndirect\n0.500000 0.509001 0.837281 Ga\n0.000000 0.008151 0.662689 Si\n0.000000 0.497601 0.334809 Si\n0.500000 0.001371 0.168873 Si\n0.500000 0.903937 0.830467 C\n0.500000 0.370617 0.184721 C\n0.000000 0.871649 0.335422 C\n0.000000 0.365774 0.645734 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.9342559550476133,
"density_atomic": 0.0929039920648398,
"volume": 86.11040087940052,
"volume_molar": 6.482111937447221,
"formula_full": "Ga1 Si3 C3 N1",
"formula_reduced": "GaSi3C3N",
"formula_anonymous": "ABC3D3",
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"spacegroup": 6
},
{
"id": "jvasp-119187",
"created_at": "2022-09-04T14:38:52.734938Z",
"updated_at": "2022-09-04T14:38:52.734967Z",
"structure_string": "Ga1 Sb3 Pb4 O13\n1.0\n6.487679 -0.004323 3.649162\n2.132247 6.127277 3.649162\n-0.006085 -0.004323 7.443542\nGa Sb Pb O\n1 3 4 13\ndirect\n0.499489 0.499490 0.499489 Ga\n0.001050 0.499789 0.499788 Sb\n0.499789 0.499789 0.001050 Sb\n0.499788 0.001050 0.499788 Sb\n0.997330 0.997332 0.997329 Pb\n0.505200 0.998309 0.998307 Pb\n0.998308 0.998309 0.505199 Pb\n0.998308 0.505202 0.998307 Pb\n0.178846 0.573234 0.178846 O\n0.178846 0.178847 0.573233 O\n0.571210 0.571211 0.176993 O\n0.573233 0.178847 0.178846 O\n0.176993 0.571211 0.571210 O\n0.426701 0.426702 0.826077 O\n0.823733 0.424806 0.823733 O\n0.823734 0.823735 0.424804 O\n0.571210 0.176994 0.571210 O\n0.424805 0.823735 0.823733 O\n0.826077 0.426702 0.426701 O\n0.426701 0.826078 0.426701 O\n0.123646 0.123646 0.123646 O\n",
"nsites": 21,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "Ga-O-Pb-Sb",
"density": 8.251991402669674,
"density_atomic": 0.07090577069972512,
"volume": 296.1677137525481,
"volume_molar": 8.493160289453488,
"formula_full": "Ga1 Sb3 Pb4 O13",
"formula_reduced": "GaSb3Pb4O13",
"formula_anonymous": "AB3C4D13",
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"spacegroup": 160
},
{
"id": "jvasp-34797",
"created_at": "2022-09-04T14:37:08.220105Z",
"updated_at": "2022-09-04T14:37:08.220129Z",
"structure_string": "Ga2 H8 N2 F8\n1.0\n4.954401 0.000000 -1.884499\n-0.716805 4.902273 -1.884499\n-0.008341 -0.009650 7.432950\nGa H N F\n2 8 2 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.314384 0.591094 0.405478 H\n0.814384 0.314383 0.405478 H\n0.591095 0.091095 0.405478 H\n0.091096 0.814383 0.405478 H\n0.185617 0.685616 0.594522 H\n0.685617 0.408905 0.594521 H\n0.908905 0.185616 0.594521 H\n0.408906 0.908905 0.594521 H\n0.250001 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.681214 0.181213 -0.000000 F\n0.854659 0.854657 0.709317 F\n0.354658 0.354658 0.709317 F\n0.145342 0.145342 0.290683 F\n0.181214 0.318786 -0.000000 F\n0.818787 0.681213 -0.000000 F\n0.318787 0.818786 -0.000000 F\n0.645343 0.645342 0.290683 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Ga-H-N",
"density": 3.0154885905511346,
"density_atomic": 0.11089547608047319,
"volume": 180.35000801553582,
"volume_molar": 5.430465671683425,
"formula_full": "Ga2 H8 N2 F8",
"formula_reduced": "GaH4NF4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 140
},
{
"id": "jvasp-29913",
"created_at": "2022-09-04T14:37:11.432631Z",
"updated_at": "2022-09-04T14:37:11.432641Z",
"structure_string": "Ga2 H6 N2 F6\n1.0\n5.522376 0.000000 0.000000\n0.000000 2.761918 4.813368\n0.000000 -2.761918 4.813368\nGa H N F\n2 6 2 6\ndirect\n0.251143 0.641546 0.141546 Ga\n0.748858 0.141546 0.641546 Ga\n0.024469 0.873133 0.373133 H\n0.975532 0.373133 0.873133 H\n0.284091 0.040812 0.237415 H\n0.715910 0.237415 0.040812 H\n0.715910 0.540813 0.737415 H\n0.284091 0.737415 0.540813 H\n0.205712 0.845678 0.345678 N\n0.794288 0.345678 0.845678 N\n0.500000 0.906196 0.906196 F\n0.500000 0.406196 0.406196 F\n0.000000 0.869147 0.869147 F\n0.000000 0.369147 0.369147 F\n0.288482 0.447673 0.947673 F\n0.711519 0.947673 0.447673 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 3.2513767280585575,
"density_atomic": 0.10896930153836096,
"volume": 146.83034372178156,
"volume_molar": 5.526456235823443,
"formula_full": "Ga2 H6 N2 F6",
"formula_reduced": "GaH3NF3",
"formula_anonymous": "ABC3D3",
"energy_above_hull": 1.5447058028124998,
"spacegroup": 39
},
{
"id": "jvasp-30217",
"created_at": "2022-09-04T14:37:28.052751Z",
"updated_at": "2022-09-04T14:37:28.052778Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n-0.000000 5.909071 0.000000\n-5.422027 2.954535 -0.165196\n0.140043 0.000000 4.962544\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.888656 0.222687 0.570030 H\n0.952037 0.390014 0.795043 H\n0.365325 0.269349 0.923232 H\n0.270883 0.458235 0.656164 H\n0.657950 0.390014 0.795043 H\n0.634675 0.730652 0.076766 H\n0.342050 0.609987 0.204956 H\n0.047964 0.609987 0.204956 H\n0.111344 0.777314 0.429969 H\n0.729117 0.541766 0.343835 H\n0.642025 0.715952 0.280066 N\n0.144560 0.710880 0.231360 N\n0.855440 0.289121 0.768638 N\n0.357975 0.284049 0.719932 N\n0.157906 0.157442 0.241453 F\n0.315348 0.842559 0.758545 F\n0.842094 0.842559 0.758545 F\n0.684652 0.157442 0.241453 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ga",
"H",
"N",
"F"
],
"chemical_system": "F-Ga-H-N",
"density": 2.942974374282776,
"density_atomic": 0.1258978477773937,
"volume": 158.8589507531773,
"volume_molar": 4.783354812107708,
"formula_full": "Ga2 H10 N4 F4",
"formula_reduced": "GaH5(NF)2",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.590975939,
"spacegroup": 12
}
]
}