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{
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"results": [
{
"id": "jvasp-46540",
"created_at": "2022-09-04T14:37:27.301382Z",
"updated_at": "2022-09-04T14:37:27.301403Z",
"structure_string": "Mg4 Mn6 O16\n1.0\n2.899860 5.694973 0.000000\n-2.899860 5.694973 0.000000\n0.000000 0.000000 8.341550\nMg Mn O\n4 6 16\ndirect\n0.143663 0.143663 0.607210 Mg\n0.356336 0.356336 0.107210 Mg\n0.643663 0.643663 0.892790 Mg\n0.856336 0.856336 0.392790 Mg\n0.870801 0.370801 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.629199 0.129199 0.750000 Mn\n0.129199 0.629199 0.750000 Mn\n0.370801 0.870801 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000380 -0.000380 0.235015 O\n0.883511 0.344982 0.025862 O\n0.655017 0.116489 0.974138 O\n0.500380 0.500380 0.735015 O\n0.725478 0.725478 0.238086 O\n0.499620 0.499620 0.264985 O\n0.774521 0.774521 0.738086 O\n0.116489 0.655017 0.974138 O\n0.274522 0.274522 0.761914 O\n0.000380 0.000380 0.764985 O\n0.344982 0.883511 0.025862 O\n0.616489 0.155017 0.525862 O\n0.383511 0.844982 0.474138 O\n0.155017 0.616489 0.525862 O\n0.225478 0.225478 0.261914 O\n0.844982 0.383511 0.474138 O\n",
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{
"id": "jvasp-42370",
"created_at": "2022-09-04T14:37:28.845296Z",
"updated_at": "2022-09-04T14:37:28.845319Z",
"structure_string": "Fe8 O12 F4\n1.0\n0.000000 -0.000000 -5.780669\n4.603219 4.603219 0.000000\n4.312315 -4.312315 2.890335\nFe O F\n8 12 4\ndirect\n0.500045 0.031707 0.000091 Fe\n0.000045 0.968294 0.000091 Fe\n0.749965 0.500000 0.999932 Fe\n0.249965 0.500000 0.999932 Fe\n0.500033 -0.000000 0.500066 Fe\n0.000033 0.000000 0.500066 Fe\n0.749954 0.531707 0.499908 Fe\n0.249954 0.468293 0.499908 Fe\n0.751763 0.809698 0.503528 O\n0.597875 0.500000 0.695752 O\n0.097875 0.500000 0.695752 O\n0.902213 0.500000 0.304426 O\n0.402213 0.500000 0.304426 O\n0.152123 0.000000 0.804247 O\n0.251763 0.190302 0.503528 O\n0.998235 0.690302 0.996470 O\n0.498235 0.309698 0.996470 O\n0.847786 -0.000000 0.195574 O\n0.347786 -0.000000 0.195574 O\n0.652123 -0.000000 0.804247 O\n0.748247 0.224279 0.496495 F\n0.001753 0.275721 0.003505 F\n0.501753 0.724279 0.003505 F\n0.248246 0.775722 0.496495 F\n",
"nsites": 24,
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],
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"formula_full": "Fe8 O12 F4",
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"formula_anonymous": "AB2C3",
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"spacegroup": 64
},
{
"id": "jvasp-56324",
"created_at": "2022-09-04T14:37:29.238952Z",
"updated_at": "2022-09-04T14:37:29.238979Z",
"structure_string": "Si16 Ru8\n1.0\n6.552490 -0.007783 -0.000000\n-1.480610 6.383022 -0.000000\n0.000000 0.000000 8.272106\nSi Ru\n16 8\ndirect\n0.095781 0.350450 0.555652 Si\n0.904219 0.649550 0.444348 Si\n0.850450 0.595781 0.944349 Si\n0.149550 0.404219 0.055652 Si\n0.323310 0.576958 0.774327 Si\n0.404219 0.149550 0.055652 Si\n0.076958 0.823310 0.725673 Si\n0.923042 0.176690 0.274327 Si\n0.576958 0.323310 0.774327 Si\n0.350450 0.095781 0.555652 Si\n0.676690 0.423042 0.225673 Si\n0.423042 0.676690 0.225673 Si\n0.176690 0.923042 0.274327 Si\n0.649550 0.904219 0.444348 Si\n0.595781 0.850450 0.944349 Si\n0.823310 0.076958 0.725673 Si\n0.784585 0.215415 0.000000 Ru\n0.284585 0.715415 0.500000 Ru\n0.215415 0.784585 0.000000 Ru\n0.310510 0.310510 0.317475 Ru\n0.715415 0.284585 0.500000 Ru\n0.810510 0.810510 0.182525 Ru\n0.689490 0.689490 0.682526 Ru\n0.189490 0.189490 0.817475 Ru\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ru-Si",
"density": 6.039149160977571,
"density_atomic": 0.06938763998692017,
"volume": 345.88292676511395,
"volume_molar": 8.678981964417865,
"formula_full": "Si16 Ru8",
"formula_reduced": "Si2Ru",
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},
{
"id": "jvasp-9443",
"created_at": "2022-09-04T14:37:29.294927Z",
"updated_at": "2022-09-04T14:37:29.294951Z",
"structure_string": "Ba4 Cu2 F12\n1.0\n5.959318 -0.000000 -0.000000\n0.000000 5.507210 -2.062763\n0.000000 0.037181 8.482284\nBa Cu F\n4 2 12\ndirect\n0.000000 0.149756 0.299513 Ba\n0.000000 0.850244 0.700487 Ba\n0.500000 0.649756 0.299513 Ba\n0.500000 0.350244 0.700487 Ba\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.828117 0.213759 0.000000 F\n0.328117 0.286241 0.000000 F\n0.250000 0.497994 0.500000 F\n0.500000 0.880457 0.760914 F\n0.250000 0.997994 0.500000 F\n0.171883 0.786241 0.000000 F\n0.671883 0.713759 0.000000 F\n0.000000 0.380457 0.760914 F\n0.500000 0.119543 0.239086 F\n0.000000 0.619543 0.239086 F\n0.750000 0.502006 0.500000 F\n0.750000 0.002006 0.500000 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 5.385759956912082,
"density_atomic": 0.06455338918019711,
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},
{
"id": "jvasp-13055",
"created_at": "2022-09-04T14:37:37.905362Z",
"updated_at": "2022-09-04T14:37:37.905373Z",
"structure_string": "Ba4 Pd2 F12\n1.0\n6.245904 -0.000000 -0.000000\n-0.000000 5.881049 -2.120825\n0.000000 -0.025160 9.144716\nBa Pd F\n4 2 12\ndirect\n0.000000 0.160285 0.320570 Ba\n0.500000 0.339715 0.679430 Ba\n0.000000 0.839715 0.679430 Ba\n0.500000 0.660285 0.320570 Ba\n0.000000 0.500000 -0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.342039 0.925224 0.165599 F\n0.842038 0.574777 0.834400 F\n0.842038 0.740376 0.165600 F\n0.342039 0.759624 0.834400 F\n0.657961 0.074777 0.834400 F\n0.750000 0.006593 0.500000 F\n0.250000 0.493407 0.500000 F\n0.657961 0.240376 0.165600 F\n0.750000 0.506594 0.500000 F\n0.250000 0.993407 0.500000 F\n0.157961 0.425224 0.165600 F\n0.157961 0.259624 0.834400 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-F-Pd",
"density": 4.899498108911242,
"density_atomic": 0.05363932352638845,
"volume": 335.57470185366344,
"volume_molar": 11.22710050032108,
"formula_full": "Ba4 Pd2 F12",
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"spacegroup": 64
},
{
"id": "jvasp-29258",
"created_at": "2022-09-04T14:37:39.362825Z",
"updated_at": "2022-09-04T14:37:39.362842Z",
"structure_string": "Zr12 C2 Cl28\n1.0\n9.446717 0.003360 -0.000000\n-1.052497 9.387903 -0.000000\n-0.000000 0.000000 11.527650\nZr C Cl\n12 2 28\ndirect\n0.453899 0.687846 0.882609 Zr\n0.187846 0.953899 0.617391 Zr\n0.312153 0.546100 0.117391 Zr\n0.546100 0.312153 0.117391 Zr\n0.953900 0.187847 0.617391 Zr\n0.812154 0.046100 0.382609 Zr\n0.687847 0.453899 0.882609 Zr\n0.351243 0.351243 0.892584 Zr\n0.148757 0.148757 0.392584 Zr\n0.851243 0.851243 0.607416 Zr\n0.648757 0.648757 0.107416 Zr\n0.046100 0.812153 0.382609 Zr\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.286234 0.536164 0.749309 Cl\n0.746461 0.253539 0.500000 Cl\n0.753540 0.246460 0.000000 Cl\n0.253539 0.746460 0.500000 Cl\n0.246460 0.753539 0.000000 Cl\n0.842989 0.842988 0.235008 Cl\n0.657011 0.657011 0.735008 Cl\n0.342989 0.342989 0.264992 Cl\n0.157011 0.157011 0.764992 Cl\n0.093597 0.593597 0.250000 Cl\n0.906403 0.406403 0.750000 Cl\n0.593597 0.093597 0.250000 Cl\n0.213766 0.963835 0.249309 Cl\n0.129000 0.379287 0.008724 Cl\n0.879287 0.629000 0.491276 Cl\n0.620713 0.871000 0.991276 Cl\n0.871000 0.620713 0.991276 Cl\n0.629000 0.879287 0.491276 Cl\n0.120713 0.371000 0.508724 Cl\n0.406403 0.906403 0.750000 Cl\n0.963836 0.213766 0.249309 Cl\n0.536164 0.286234 0.749309 Cl\n0.713766 0.463836 0.250691 Cl\n0.786234 0.036164 0.750691 Cl\n0.036164 0.786234 0.750691 Cl\n0.463836 0.713766 0.250691 Cl\n0.371000 0.120713 0.508724 Cl\n0.379287 0.129000 0.008724 Cl\n",
"nsites": 42,
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"elements": [
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"C",
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],
"chemical_system": "C-Cl-Zr",
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"density_atomic": 0.04108106482285929,
"volume": 1022.3688256646498,
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"formula_full": "Zr12 C2 Cl28",
"formula_reduced": "Zr6CCl14",
"formula_anonymous": "AB6C14",
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"spacegroup": 64
},
{
"id": "jvasp-29259",
"created_at": "2022-09-04T14:37:39.478302Z",
"updated_at": "2022-09-04T14:37:39.478316Z",
"structure_string": "Ta12 Br28\n1.0\n9.721299 0.013872 0.000000\n-0.617874 9.701654 -0.000000\n0.000000 -0.000000 11.636146\nTa Br\n12 28\ndirect\n0.546602 0.337296 0.107850 Ta\n0.374084 0.374083 0.911016 Ta\n0.874084 0.874083 0.588984 Ta\n0.625917 0.625916 0.088984 Ta\n0.337296 0.546602 0.107850 Ta\n0.125916 0.125916 0.411016 Ta\n0.046602 0.837295 0.392150 Ta\n0.453398 0.662704 0.892151 Ta\n0.662704 0.453398 0.892151 Ta\n0.837296 0.046602 0.392150 Ta\n0.162705 0.953398 0.607850 Ta\n0.953398 0.162704 0.607850 Ta\n0.719756 0.470091 0.247800 Br\n0.470092 0.719755 0.247800 Br\n0.029908 0.780244 0.747801 Br\n0.219756 0.970091 0.252200 Br\n0.280245 0.529908 0.752200 Br\n0.529908 0.280244 0.752200 Br\n0.970092 0.219755 0.252200 Br\n0.780245 0.029908 0.747801 Br\n0.106720 0.606720 0.250000 Br\n0.743782 0.256217 0.500000 Br\n0.393280 0.893280 0.750000 Br\n0.893280 0.393280 0.750000 Br\n0.606720 0.106720 0.250000 Br\n0.137950 0.388716 0.013473 Br\n0.362050 0.111283 0.513473 Br\n0.888717 0.637949 0.486527 Br\n0.611284 0.862050 0.986527 Br\n0.243783 0.756217 0.000000 Br\n0.862051 0.611283 0.986527 Br\n0.111284 0.362050 0.513473 Br\n0.388717 0.137950 0.013473 Br\n0.358874 0.358874 0.270393 Br\n0.141126 0.141126 0.770393 Br\n0.858874 0.858874 0.229608 Br\n0.641126 0.641126 0.729608 Br\n0.756218 0.243782 0.000000 Br\n0.637950 0.888716 0.486527 Br\n0.256218 0.743782 0.500000 Br\n",
"nsites": 40,
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],
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"density": 6.670211567403794,
"density_atomic": 0.03644527904180823,
"volume": 1097.5358414491482,
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"formula_full": "Ta12 Br28",
"formula_reduced": "Ta3Br7",
"formula_anonymous": "A3B7",
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"spacegroup": 64
},
{
"id": "jvasp-20899",
"created_at": "2022-09-04T14:37:40.369861Z",
"updated_at": "2022-09-04T14:37:40.369881Z",
"structure_string": "Mg8 B16 C16\n1.0\n7.215864 0.001461 0.000000\n-1.028347 7.142212 -0.000000\n0.000000 -0.000000 7.428011\nMg B C\n8 16 16\ndirect\n0.152843 0.847156 0.000000 Mg\n0.847156 0.152843 0.000000 Mg\n0.652843 0.347156 0.500000 Mg\n0.279754 0.279754 0.989461 Mg\n0.220246 0.220246 0.489461 Mg\n0.779753 0.779754 0.510539 Mg\n0.720245 0.720245 0.010539 Mg\n0.347156 0.652843 0.500000 Mg\n0.411733 0.411733 0.724723 B\n0.088267 0.088267 0.224723 B\n0.911732 0.911733 0.775277 B\n0.588266 0.588266 0.275277 B\n0.531495 0.786827 0.755579 B\n0.655774 0.155774 0.750000 B\n0.155774 0.655774 0.750000 B\n0.344225 0.844225 0.250000 B\n0.213172 0.468504 0.244421 B\n0.286827 0.031496 0.744421 B\n0.968503 0.713172 0.255579 B\n0.468504 0.213173 0.244421 B\n0.786827 0.531496 0.755579 B\n0.713172 0.968504 0.255579 B\n0.031496 0.286827 0.744421 B\n0.844225 0.344225 0.250000 B\n0.079336 0.079336 0.768297 C\n0.420664 0.420664 0.268297 C\n0.579335 0.579336 0.731703 C\n0.920663 0.920664 0.231703 C\n0.823285 0.323285 0.750000 C\n0.323285 0.823285 0.750000 C\n0.176714 0.676715 0.250000 C\n0.449885 0.200926 0.724270 C\n0.799073 0.550115 0.275730 C\n0.700926 0.949885 0.775729 C\n0.050115 0.299073 0.224270 C\n0.550114 0.799073 0.275730 C\n0.200926 0.449885 0.724270 C\n0.299073 0.050115 0.224270 C\n0.676714 0.176715 0.250000 C\n0.949884 0.700926 0.775729 C\n",
"nsites": 40,
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"B",
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],
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"density": 2.427228117224982,
"density_atomic": 0.10448494449915928,
"volume": 382.8302746557123,
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"formula_full": "Mg8 B16 C16",
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"formula_anonymous": "AB2C2",
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"spacegroup": 64
},
{
"id": "jvasp-86445",
"created_at": "2022-09-04T14:37:40.610162Z",
"updated_at": "2022-09-04T14:37:40.610181Z",
"structure_string": "Ca4 Ru2 O8\n1.0\n5.282862 0.000000 0.000000\n-0.000000 4.868239 -2.051236\n0.000000 0.008351 6.822381\nCa Ru O\n4 2 8\ndirect\n0.000000 0.346402 0.692803 Ca\n0.500000 0.153598 0.307196 Ca\n0.500000 0.846402 0.692803 Ca\n0.000000 0.653598 0.307196 Ca\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.665815 0.331631 O\n0.000000 0.834185 0.668368 O\n0.500000 0.334185 0.668368 O\n0.000000 0.165815 0.331631 O\n0.682693 0.182686 -0.000000 O\n0.182693 0.317314 -0.000000 O\n0.317306 0.817314 -0.000000 O\n0.817306 0.682686 -0.000000 O\n",
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"volume": 175.55009133861648,
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"formula_full": "Ca4 Ru2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 64
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{
"id": "jvasp-57336",
"created_at": "2022-09-04T14:37:41.738700Z",
"updated_at": "2022-09-04T14:37:41.738729Z",
"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
"nsites": 22,
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],
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"density_atomic": 0.1019723206870789,
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"formula_full": "Li4 Mn4 Ni2 O12",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-855",
"created_at": "2022-09-04T14:37:43.032061Z",
"updated_at": "2022-09-04T14:37:43.032088Z",
"structure_string": "Cl4\n1.0\n3.747247 -0.162724 0.000000\n-1.364812 3.493655 0.000000\n0.000000 0.000000 8.083979\nCl\n4\ndirect\n0.127891 0.127891 0.107887 Cl\n0.372110 0.372109 0.607887 Cl\n0.627891 0.627890 0.392113 Cl\n0.872110 0.872109 0.892113 Cl\n",
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"formula_reduced": "Cl",
"formula_anonymous": "A",
"energy_above_hull": 4.067500000010105e-06,
"spacegroup": 64
},
{
"id": "jvasp-25104",
"created_at": "2022-09-04T14:37:43.168780Z",
"updated_at": "2022-09-04T14:37:43.168790Z",
"structure_string": "Cl4\n1.0\n0.000000 -4.091472 0.000000\n-3.142966 2.045735 -0.000000\n0.000000 -0.000000 -8.088829\nCl\n4\ndirect\n0.872214 0.000000 0.392111 Cl\n0.127786 0.000000 0.607889 Cl\n0.627785 0.000000 0.892111 Cl\n0.372214 0.000000 0.107889 Cl\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Cl"
],
"chemical_system": "Cl",
"density": 2.263899578913901,
"density_atomic": 0.03845519965993201,
"volume": 104.01714294485274,
"volume_molar": 15.660146906673601,
"formula_full": "Cl4",
"formula_reduced": "Cl",
"formula_anonymous": "A",
"energy_above_hull": 4.067500000010105e-06,
"spacegroup": 64
}
]
}