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{
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{
"id": "jvasp-112981",
"created_at": "2022-09-04T14:38:45.649547Z",
"updated_at": "2022-09-04T14:38:45.649576Z",
"structure_string": "Tb4 Mo4 Br4 O16\n1.0\n6.573063 -0.040206 -2.042257\n-0.991786 6.903335 -1.882414\n-0.019414 0.086997 10.922930\nTb Mo Br O\n4 4 4 16\ndirect\n0.646117 0.124813 0.732702 Tb\n0.353882 0.875188 0.267298 Tb\n0.389295 0.655682 0.766986 Tb\n0.610704 0.344318 0.233014 Tb\n0.732353 0.811620 0.132740 Mo\n0.267647 0.188381 0.867260 Mo\n0.776875 0.598946 0.627888 Mo\n0.223125 0.401055 0.372112 Mo\n0.814467 0.290705 0.022659 Br\n0.185533 0.709296 0.977341 Br\n0.743128 0.014865 0.481515 Br\n0.256872 0.985136 0.518485 Br\n0.328932 0.486550 0.548283 O\n0.671067 0.513451 0.451717 O\n0.275760 0.582235 0.299045 O\n0.724239 0.417766 0.700955 O\n0.956673 0.340394 0.330523 O\n0.043326 0.659606 0.669477 O\n0.600948 0.014457 0.176110 O\n0.329599 0.274319 0.041580 O\n0.377827 0.351993 0.797469 O\n0.622173 0.648007 0.202531 O\n-0.000099 0.130803 0.793496 O\n0.000099 0.869199 0.206505 O\n0.655906 0.796285 0.701531 O\n0.670401 0.725682 0.958420 O\n0.399051 0.985544 0.823890 O\n0.344093 0.203716 0.298469 O\n",
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"formula_full": "Tb4 Mo4 Br4 O16",
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{
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"structure_string": "Al1 Cu1 Sn1 Se4\n1.0\n5.126550 0.016475 -4.611656\n-1.006707 5.026761 -4.611656\n-0.013459 -0.016475 6.895557\nAl Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Al\n0.249999 0.750000 0.499999 Cu\n0.500000 0.500000 -0.000000 Sn\n0.095796 0.099452 0.445712 Se\n0.653740 0.650084 0.554287 Se\n0.349916 0.904204 0.003656 Se\n0.900547 0.346260 0.996343 Se\n",
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"density_atomic": 0.03954009202371182,
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"volume_molar": 15.23046723408883,
"formula_full": "Al1 Cu1 Sn1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
"nsites": 28,
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"volume": 300.0575654077211,
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"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-107735",
"created_at": "2022-09-04T14:35:42.172582Z",
"updated_at": "2022-09-04T14:35:42.172602Z",
"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n3.474964 0.000000 0.000000\n0.000000 5.918774 0.176362\n-0.000000 0.028896 6.449928\nTi Cr Ag S\n1 1 1 4\ndirect\n0.499999 0.500000 0.500000 Ti\n-0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.327840 0.717884 S\n0.499999 0.828853 0.713511 S\n0.499999 0.171147 0.286489 S\n-0.000000 0.672161 0.282116 S\n",
"nsites": 7,
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"density_atomic": 0.05277388727326598,
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"spacegroup": 10
},
{
"id": "jvasp-111768",
"created_at": "2022-09-04T14:38:41.304875Z",
"updated_at": "2022-09-04T14:38:41.304901Z",
"structure_string": "Ti2 Cr2 Cu2 Se8\n1.0\n6.484385 0.003509 -3.597087\n-2.130689 5.999020 -3.802397\n0.004950 -0.003509 7.415273\nTi Cr Cu Se\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Cr\n0.623847 0.873846 0.749999 Cu\n0.376154 0.126153 0.250000 Cu\n0.233519 0.743279 0.490239 Se\n0.753039 0.743279 0.009760 Se\n0.755313 0.739422 0.484108 Se\n0.755313 0.271204 0.015891 Se\n0.766482 0.256721 0.509760 Se\n0.246961 0.256721 0.990239 Se\n0.244688 0.260578 0.515891 Se\n0.244687 0.728796 0.984108 Se\n",
"nsites": 14,
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"density_atomic": 0.04852643137272798,
"volume": 288.5025666212094,
"volume_molar": 12.41002189867286,
"formula_full": "Ti2 Cr2 Cu2 Se8",
"formula_reduced": "TiCrCuSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-57445",
"created_at": "2022-09-04T14:38:32.065194Z",
"updated_at": "2022-09-04T14:38:32.065223Z",
"structure_string": "Mn4 V4 Ag4 O16\n1.0\n5.377234 0.000000 0.000000\n-0.000000 6.757470 0.000000\n0.000000 0.000000 9.572377\nMn V Ag O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.978199 0.750000 0.678105 V\n0.478200 0.250000 0.821895 V\n0.021800 0.250000 0.321895 V\n0.521799 0.750000 0.178105 V\n0.503102 0.750000 0.847254 Ag\n0.003102 0.250000 0.652747 Ag\n0.496898 0.250000 0.152747 Ag\n0.996897 0.750000 0.347254 Ag\n0.684848 0.548338 0.113517 O\n0.184848 0.451662 0.386483 O\n0.684848 0.951662 0.113517 O\n0.184848 0.048338 0.386483 O\n0.315152 0.451662 0.886483 O\n0.815151 0.548338 0.613517 O\n0.211394 0.750000 0.116691 O\n0.437437 0.250000 0.635188 O\n0.788605 0.250000 0.883309 O\n0.288606 0.750000 0.616691 O\n0.562562 0.750000 0.364813 O\n0.062563 0.250000 0.135188 O\n0.815151 0.951662 0.613517 O\n0.937436 0.750000 0.864813 O\n0.711394 0.250000 0.383309 O\n0.315152 0.048338 0.886483 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08049986915022779,
"volume": 347.8266523358786,
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"formula_full": "Mn4 V4 Ag4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-104980",
"created_at": "2022-09-04T14:36:58.976934Z",
"updated_at": "2022-09-04T14:36:58.976946Z",
"structure_string": "Hf1 Cr1 Cu1 S4\n1.0\n6.106691 0.025076 2.876719\n5.083413 3.383965 2.876719\n-0.000762 -0.000232 5.926536\nHf Cr Cu S\n1 1 1 4\ndirect\n0.245570 0.245572 0.745369 Hf\n0.756453 0.756458 0.262227 Cr\n0.498422 0.498425 0.480596 Cu\n0.375569 0.375571 0.277831 S\n0.619612 0.619616 0.701714 S\n0.871380 0.871385 0.812987 S\n0.132983 0.132984 0.219279 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.760867264557247,
"density_atomic": 0.05750741608753819,
"volume": 121.72343110225212,
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"formula_full": "Hf1 Cr1 Cu1 S4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 8
},
{
"id": "jvasp-55326",
"created_at": "2022-09-04T14:36:52.834046Z",
"updated_at": "2022-09-04T14:36:52.834074Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.702323 -0.000000 0.000000\n-0.000000 5.899314 0.000000\n0.000000 0.000000 10.187166\nLi Co P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.481611 0.749999 0.777746 Co\n0.981611 0.250000 0.722255 Co\n0.018388 0.749999 0.277746 Co\n0.518388 0.250000 0.222255 Co\n0.422201 0.250000 0.905623 P\n0.922201 0.749999 0.594377 P\n0.077798 0.250000 0.405623 P\n0.577798 0.749999 0.094377 P\n0.247575 0.749999 0.594749 O\n0.207688 0.250000 0.545586 O\n0.792312 0.749999 0.454414 O\n0.714268 0.542060 0.167740 O\n0.214269 0.042060 0.332260 O\n0.214269 0.457939 0.332260 O\n0.785731 0.542060 0.667740 O\n0.285731 0.457939 0.832260 O\n0.252425 0.749999 0.094749 O\n0.292312 0.250000 0.045586 O\n0.747575 0.250000 0.905252 O\n0.285731 0.042060 0.832260 O\n0.785731 0.957939 0.667740 O\n0.752424 0.250000 0.405251 O\n0.714268 0.957939 0.167740 O\n0.707687 0.749999 0.954414 O\n",
"nsites": 28,
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"density_atomic": 0.09908106777964583,
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},
{
"id": "jvasp-86627",
"created_at": "2022-09-04T14:36:21.572496Z",
"updated_at": "2022-09-04T14:36:21.572530Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528270 0.016860 -0.000000\n-2.348910 5.004464 -0.000000\n-0.000000 -0.000000 7.129771\nNa Ca V O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.819257 0.180743 0.250000 Ca\n0.180743 0.819256 0.750000 Ca\n0.144915 0.855084 0.250000 V\n0.855085 0.144915 0.750000 V\n0.258873 0.199824 0.250000 O\n0.252539 0.747461 0.053666 O\n0.800176 0.741126 0.250000 O\n0.747461 0.252539 0.553666 O\n0.199824 0.258873 0.750000 O\n0.252539 0.747461 0.446334 O\n0.747461 0.252539 0.946334 O\n0.741127 0.800175 0.750000 O\n",
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"formula_full": "Na2 Ca2 V2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-112798",
"created_at": "2022-09-04T14:38:42.491641Z",
"updated_at": "2022-09-04T14:38:42.491669Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.590657 -0.000001 -0.000030\n0.000001 6.298502 -0.000008\n-0.000019 0.000013 8.383821\nLi Mn P O\n4 4 4 16\ndirect\n0.000006 0.000001 0.500000 Li\n0.499995 -0.000001 0.000000 Li\n0.000006 0.499999 0.500000 Li\n0.499995 0.500000 0.000000 Li\n0.500013 0.249998 0.680231 Mn\n0.500002 0.750001 0.319769 Mn\n0.000005 0.249999 0.180229 Mn\n0.999984 0.750001 0.819770 Mn\n0.500003 0.250001 0.350896 P\n0.000003 0.250000 0.850893 P\n0.499997 0.749998 0.649104 P\n-0.000004 0.750000 0.149105 P\n0.499998 0.052869 0.240845 O\n0.999999 0.052868 0.740843 O\n0.499999 0.947129 0.759155 O\n1.000000 0.947131 0.259156 O\n0.500000 0.552866 0.759154 O\n1.000000 0.552867 0.259156 O\n0.222388 0.750000 0.035979 O\n0.777609 0.250000 0.964019 O\n0.222399 0.249999 0.964018 O\n0.722400 0.250000 0.464019 O\n0.777599 0.750000 0.035983 O\n0.277603 0.749999 0.535978 O\n1.000000 0.447133 0.740844 O\n0.277610 0.250000 0.464023 O\n0.722393 0.749999 0.535980 O\n0.499998 0.447133 0.240846 O\n",
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],
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"density_atomic": 0.09484532180167816,
"volume": 295.2175127682953,
"volume_molar": 6.349433631099184,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-95206",
"created_at": "2022-09-04T14:35:47.079599Z",
"updated_at": "2022-09-04T14:35:47.079630Z",
"structure_string": "Na6 Li6 S6 O24\n1.0\n7.596430 -0.000000 0.000000\n-3.798215 6.578701 -0.000000\n-0.000000 0.000000 9.884198\nNa Li S O\n6 6 6 24\ndirect\n0.543346 0.516898 0.489201 Na\n0.483102 0.026448 0.489201 Na\n0.973552 0.456655 0.489201 Na\n0.456655 0.973552 0.989201 Na\n0.026448 0.483102 0.989201 Na\n0.516899 0.543345 0.989201 Na\n0.037782 0.792457 0.761372 Li\n0.207543 0.245325 0.761372 Li\n0.754676 0.962218 0.761372 Li\n0.792457 0.037782 0.261372 Li\n0.245325 0.207543 0.261372 Li\n0.962219 0.754675 0.261372 Li\n0.000000 0.000000 0.501852 S\n0.666667 0.333333 0.195416 S\n0.333333 0.666667 0.695416 S\n0.000000 0.000000 0.001852 S\n0.333333 0.666667 0.263357 S\n0.666667 0.333333 0.763357 S\n0.787478 0.886699 0.952042 O\n0.473991 0.312856 0.814721 O\n0.687144 0.161135 0.814721 O\n0.838866 0.526009 0.814721 O\n0.312856 0.473991 0.314721 O\n0.161135 0.687144 0.314721 O\n0.526010 0.838865 0.314721 O\n0.000000 0.000000 0.155139 O\n0.000000 0.000000 0.655139 O\n0.666667 0.333333 0.344876 O\n0.333333 0.666667 0.844876 O\n0.229954 0.775519 0.643216 O\n0.224481 0.454434 0.643216 O\n0.545566 0.770046 0.643216 O\n0.775520 0.229954 0.143216 O\n0.454435 0.224481 0.143216 O\n0.770046 0.545565 0.143216 O\n0.212522 0.099221 0.452042 O\n0.900779 0.113301 0.452042 O\n0.886700 0.787478 0.452042 O\n0.333333 0.666667 0.113706 O\n0.113301 0.900778 0.952042 O\n0.666667 0.333333 0.613706 O\n0.099222 0.212522 0.952042 O\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.08502725629984888,
"volume": 493.9592529234023,
"volume_molar": 7.082600359069453,
"formula_full": "Na6 Li6 S6 O24",
"formula_reduced": "NaLiSO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5970832857142856,
"spacegroup": 159
},
{
"id": "jvasp-86016",
"created_at": "2022-09-04T14:35:43.244365Z",
"updated_at": "2022-09-04T14:35:43.244390Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.350077 0.000000 -0.000000\n0.000000 6.730416 -0.000000\n0.000000 0.000000 6.730416\nFe W Cl O\n2 2 2 8\ndirect\n0.281944 0.250000 0.250000 Fe\n0.718056 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305135 0.750000 0.750000 Cl\n0.694865 0.250000 0.250000 Cl\n0.198499 0.250000 0.534623 O\n0.198499 0.965378 0.250000 O\n0.801501 0.034622 0.750000 O\n0.801501 0.465378 0.750000 O\n0.801501 0.750000 0.465378 O\n0.198499 0.534623 0.250000 O\n0.198499 0.250000 0.965378 O\n0.801501 0.750000 0.034622 O\n",
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"elements": [
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],
"chemical_system": "Cl-Fe-O-W",
"density": 4.647384713400483,
"density_atomic": 0.05776758159199219,
"volume": 242.3504604863136,
"volume_molar": 10.424775616424276,
"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.190234795357142,
"spacegroup": 129
}
]
}