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{
"id": "jvasp-9880",
"created_at": "2022-09-04T14:38:10.724719Z",
"updated_at": "2022-09-04T14:38:10.724735Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n5.298538 -0.000000 -2.781800\n-1.460480 5.093281 -2.781800\n0.464216 0.616036 7.321205\nCa Ag O\n2 4 8\ndirect\n0.375001 0.625000 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500001 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500001 0.000000 0.500001 Ag\n0.000000 0.000000 0.000000 Ag\n0.754353 0.777677 0.508704 O\n0.768977 0.245648 0.991298 O\n0.222324 0.245648 0.991298 O\n0.245648 0.222323 0.491297 O\n0.245648 0.768976 0.491297 O\n0.231025 0.754352 0.008704 O\n0.754353 0.231025 0.508704 O\n0.777677 0.754352 0.008704 O\n",
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"volume": 215.73703521764332,
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"formula_full": "Ca2 Ag4 O8",
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{
"id": "jvasp-10598",
"created_at": "2022-09-04T14:38:16.440302Z",
"updated_at": "2022-09-04T14:38:16.440329Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.809154 0.010042 0.007100\n2.913274 5.045938 -0.000000\n2.913274 1.681980 4.757356\nMg Ni O\n2 4 8\ndirect\n0.974402 0.008532 0.008532 Mg\n0.124742 0.625086 0.625086 Mg\n0.257594 0.247469 0.247469 Ni\n0.625367 0.123074 0.625779 Ni\n0.625367 0.625778 0.123074 Ni\n0.625367 0.625778 0.625779 Ni\n0.407574 0.376018 0.376019 O\n0.407574 0.376018 0.840388 O\n0.407574 0.840388 0.376019 O\n0.860717 0.379760 0.379760 O\n0.398152 0.867281 0.867282 O\n0.845183 0.416689 0.869063 O\n0.845183 0.869063 0.416690 O\n0.845183 0.869063 0.869063 O\n",
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],
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"density_atomic": 0.10054447510645931,
"volume": 139.24186271972087,
"volume_molar": 5.989529264162538,
"formula_full": "Mg2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-9884",
"created_at": "2022-09-04T14:38:11.557213Z",
"updated_at": "2022-09-04T14:38:11.557229Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n4.852598 0.000000 -2.547676\n-1.337562 4.664615 -2.547676\n0.374012 0.496331 6.607634\nMg Cu O\n2 4 8\ndirect\n0.375000 0.624999 0.749999 Mg\n0.625000 0.375000 0.249999 Mg\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.746593 0.770048 0.493182 O\n0.776868 0.253408 0.006816 O\n0.229951 0.253408 0.006816 O\n0.253408 0.229951 0.506816 O\n0.253408 0.776867 0.506815 O\n0.223132 0.746591 0.993182 O\n0.746592 0.223132 0.493183 O\n0.770049 0.746591 0.993182 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.4200794504148515,
"density_atomic": 0.08650559689512312,
"volume": 161.83923933815745,
"volume_molar": 6.9615619984693815,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.11736485,
"spacegroup": 141
},
{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
"nsites": 14,
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"elements": [
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"Br",
"O"
],
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"density": 4.615309406742133,
"density_atomic": 0.032222959847103196,
"volume": 434.47281275306506,
"volume_molar": 18.688974534229146,
"formula_full": "Ba6 Br4 O4",
"formula_reduced": "Ba3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.3384889214285713,
"spacegroup": 14
},
{
"id": "jvasp-42986",
"created_at": "2022-09-04T14:38:09.856210Z",
"updated_at": "2022-09-04T14:38:09.856237Z",
"structure_string": "Li2 Ti2 Fe2 O8\n1.0\n5.756968 -0.000000 0.000000\n2.878484 5.013594 -0.082646\n2.878484 1.593278 4.754410\nLi Ti Fe O\n2 2 2 8\ndirect\n0.125028 0.124972 0.124972 Li\n0.874971 0.875028 0.875027 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.263491 0.258202 0.258201 O\n0.256587 0.273938 0.712886 O\n0.256587 0.712886 0.273938 O\n0.720106 0.258202 0.258201 O\n0.279893 0.741798 0.741798 O\n0.743413 0.726062 0.287113 O\n0.743412 0.287114 0.726062 O\n0.736509 0.741798 0.741798 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.203558052744318,
"density_atomic": 0.10146024580874122,
"volume": 137.9850786720038,
"volume_molar": 5.935468332446291,
"formula_full": "Li2 Ti2 Fe2 O8",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-45939",
"created_at": "2022-09-04T14:38:09.864744Z",
"updated_at": "2022-09-04T14:38:09.864771Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n-0.038155 2.936636 -4.747662\n-1.577789 2.477067 4.747662\n3.506546 3.994697 2.445989\nLi Mn Fe O\n2 1 3 8\ndirect\n0.500001 0.500001 0.500000 Li\n-0.000000 -0.000000 0.500001 Li\n1.000000 0.000002 -0.000001 Mn\n0.000000 0.500000 -0.000000 Fe\n0.500001 0.500002 -0.000000 Fe\n0.500001 0.000000 1.000000 Fe\n0.761905 0.527642 0.209628 O\n0.264239 0.521792 0.213970 O\n0.262731 0.028468 0.209629 O\n0.763776 0.020517 0.215708 O\n0.236225 0.979485 0.784292 O\n0.737270 0.971532 0.790371 O\n0.735763 0.478210 0.786031 O\n0.238097 0.472361 0.790372 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.587779814257,
"density_atomic": 0.1061603736746384,
"volume": 131.8759487688633,
"volume_molar": 5.672682331033168,
"formula_full": "Li2 Mn1 Fe3 O8",
"formula_reduced": "Li2MnFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.986536552955665,
"spacegroup": 12
},
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.029418949793117,
"density_atomic": 0.10305994042607734,
"volume": 135.84327666133183,
"volume_molar": 5.84333809538688,
"formula_full": "Li1 Mn3 Fe2 O8",
"formula_reduced": "LiMn3(FeO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-10039",
"created_at": "2022-09-04T14:38:11.355408Z",
"updated_at": "2022-09-04T14:38:11.355434Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.802713 -0.023364 0.033924\n-3.211122 5.994765 -0.040823\n-3.282825 -2.087606 5.597668\nMg Sb O\n2 4 8\ndirect\n0.249800 0.124773 0.875016 Mg\n0.750193 0.875449 0.124760 Mg\n0.065986 0.587105 0.005007 Sb\n0.582236 0.995156 0.559979 Sb\n0.435112 0.439538 0.522970 Sb\n0.916721 0.478209 0.412114 Sb\n0.002627 0.246410 0.293125 O\n0.953148 0.707280 0.209092 O\n0.498442 0.790411 0.243844 O\n0.525388 0.254047 0.219450 O\n0.465881 0.271201 0.746128 O\n0.973755 0.194160 0.728005 O\n0.546397 0.756391 0.754072 O\n0.034311 0.779861 0.806436 O\n",
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],
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"density": 4.829795712616381,
"density_atomic": 0.06135807730826723,
"volume": 228.16881842080923,
"volume_molar": 9.814748154092813,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-46460",
"created_at": "2022-09-04T14:38:07.785011Z",
"updated_at": "2022-09-04T14:38:07.785026Z",
"structure_string": "Li1 Mn3 Ni2 O8\n1.0\n-0.000000 4.036041 4.036041\n4.143601 -0.015547 4.051588\n4.143601 4.051588 -0.015547\nLi Mn Ni O\n1 3 2 8\ndirect\n0.881791 0.868209 0.868209 Li\n0.116990 0.133010 0.133010 Mn\n0.990957 0.504095 0.504095 Mn\n0.500853 0.504095 0.504095 Mn\n0.499863 0.500985 -0.000710 Ni\n0.499863 -0.000710 0.500985 Ni\n0.245059 0.261712 0.261712 O\n0.731516 0.261712 0.261712 O\n0.246996 0.742415 0.263594 O\n0.246996 0.263594 0.742415 O\n0.748486 0.724754 0.278275 O\n0.748486 0.278275 0.724754 O\n0.754483 0.728928 0.728928 O\n0.287661 0.728928 0.728928 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.1029143542414185,
"volume": 136.0354452320473,
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"formula_full": "Li1 Mn3 Ni2 O8",
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"spacegroup": 44
},
{
"id": "jvasp-9308",
"created_at": "2022-09-04T14:38:11.273294Z",
"updated_at": "2022-09-04T14:38:11.273319Z",
"structure_string": "Ba2 Y1 Ti3 O8\n1.0\n3.990431 0.000000 0.000000\n0.000000 3.990431 0.000000\n0.000000 -0.000000 11.485401\nBa Y Ti O\n2 1 3 8\ndirect\n0.500000 0.500000 0.171181 Ba\n0.500000 0.500000 0.828820 Ba\n0.500000 0.500000 0.499999 Y\n0.000000 0.000000 0.353585 Ti\n0.000000 0.000000 0.000002 Ti\n0.000000 0.000000 0.646413 Ti\n0.000000 0.500000 0.372542 O\n0.500000 0.000000 0.372542 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.182787 O\n0.000000 0.500000 0.627458 O\n0.500000 0.000000 0.627458 O\n0.000000 0.000000 0.817213 O\n0.000000 0.500000 -0.000000 O\n",
"nsites": 14,
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],
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"density": 5.766917819642628,
"density_atomic": 0.07654948295389553,
"volume": 182.88823725213095,
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"formula_full": "Ba2 Y1 Ti3 O8",
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"spacegroup": 123
},
{
"id": "jvasp-9589",
"created_at": "2022-09-04T14:38:11.241498Z",
"updated_at": "2022-09-04T14:38:11.241524Z",
"structure_string": "Hg2 C4 O8\n1.0\n0.000000 5.110022 -0.066384\n5.277735 0.000000 0.000000\n0.000000 -2.088297 -6.110578\nHg C O\n2 4 8\ndirect\n0.500000 0.242713 0.250000 Hg\n0.499999 0.742714 0.750000 Hg\n0.948749 0.871328 0.282077 C\n0.051250 0.371328 0.717923 C\n0.948747 0.114103 0.782082 C\n0.051252 0.614103 0.217917 C\n0.892163 0.513510 0.583654 O\n0.107836 0.013509 0.416346 O\n0.107834 0.971922 0.916349 O\n0.892165 0.471921 0.083651 O\n0.690703 0.073952 0.680825 O\n0.309296 0.573952 0.319174 O\n0.309298 0.411476 0.819175 O\n0.690701 0.911476 0.180824 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.7904519837585156,
"density_atomic": 0.08457685604255571,
"volume": 165.52991746294938,
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"formula_full": "Hg2 C4 O8",
"formula_reduced": "Hg(CO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-44767",
"created_at": "2022-09-04T14:38:07.740561Z",
"updated_at": "2022-09-04T14:38:07.740588Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.839708 -0.239325 -0.090237\n0.207213 5.840936 0.090237\n-3.007133 -2.818431 4.145023\nLi V Fe O\n2 2 2 8\ndirect\n0.000000 -0.000000 0.500000 Li\n-0.000000 0.500001 0.000000 Li\n0.376928 0.626928 0.750000 V\n0.623072 0.373072 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 -0.000001 0.499999 Fe\n0.253576 0.255769 0.502193 O\n0.261916 0.752920 0.508997 O\n0.743923 0.752920 0.991002 O\n0.746424 0.248617 0.002193 O\n0.253575 0.751382 -0.002193 O\n0.256077 0.247080 0.008997 O\n0.738084 0.247080 0.491002 O\n0.746424 0.744231 0.497806 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 141.60751200196927,
"volume_molar": 6.091288356780345,
"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}