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"results": [
{
"id": "jvasp-112142",
"created_at": "2022-09-04T14:38:45.128800Z",
"updated_at": "2022-09-04T14:38:45.128827Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n5.419847 0.101572 -0.654425\n-1.243746 5.714445 -0.407482\n0.214247 0.385645 6.039325\nMg H C O\n2 4 6 8\ndirect\n0.178553 0.736530 0.581053 Mg\n0.904583 0.033821 0.137040 Mg\n0.861401 0.470413 0.199702 H\n0.196235 0.270668 0.496822 H\n0.380218 0.026045 0.214171 H\n0.235553 0.285640 0.806769 H\n0.300592 0.349131 0.648789 C\n0.297059 0.175132 0.162100 C\n0.735730 0.937285 0.614277 C\n0.543275 0.404992 0.636056 C\n0.248657 0.645270 0.081194 C\n0.487769 0.346665 0.146890 C\n0.791077 0.981938 0.820524 O\n0.479375 0.578332 0.083006 O\n0.759492 0.463770 0.623048 O\n0.170288 0.730550 0.908288 O\n0.737234 0.323615 0.158840 O\n0.916521 0.932817 0.477748 O\n0.511488 0.894381 0.525363 O\n0.131596 0.626461 0.255323 O\n",
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"formula_full": "Mg2 H4 C6 O8",
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"spacegroup": 1
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{
"id": "jvasp-116659",
"created_at": "2022-09-04T14:38:44.679609Z",
"updated_at": "2022-09-04T14:38:44.679638Z",
"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n6.395578 0.009216 0.807797\n0.704088 6.356710 0.807797\n-0.008816 -0.007905 6.434403\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656411 0.656411 0.639834 Sm\n0.343589 0.343589 0.360167 Sm\n0.894882 0.894882 0.897453 Ga\n0.105118 0.105118 0.102548 Ga\n0.714656 0.285345 0.000000 Fe\n0.000983 0.707551 0.290056 Fe\n0.292448 0.999016 0.709944 Fe\n0.999017 0.292448 0.709944 Fe\n0.707552 0.000983 0.290056 Fe\n0.285345 0.714656 0.000000 Fe\n0.154290 0.660278 0.657224 Fe\n0.660278 0.154290 0.657224 Fe\n0.654866 0.654866 0.152238 Fe\n0.845710 0.339722 0.342776 Fe\n0.339722 0.845710 0.342776 Fe\n0.345134 0.345134 0.847762 Fe\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.245378624675478,
"density_atomic": 0.07644401242256861,
"volume": 261.62938556186236,
"volume_molar": 7.877844934029234,
"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
"formula_reduced": "Sm2Ga2Fe12Co3C",
"formula_anonymous": "AB2C2D3E12",
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"spacegroup": 12
},
{
"id": "jvasp-116729",
"created_at": "2022-09-04T14:38:45.142690Z",
"updated_at": "2022-09-04T14:38:45.142718Z",
"structure_string": "Mg1 Cu3 Sn4 O12\n1.0\n6.297428 -0.000000 -2.226477\n-3.148714 5.453732 -2.226477\n-0.000000 -0.000000 6.679431\nMg Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.526797 0.832078 0.694718 O\n0.305281 0.473203 0.167921 O\n0.832079 0.694719 0.526796 O\n0.862641 0.167921 0.694719 O\n0.832079 0.305281 0.137359 O\n0.694720 0.862640 0.167921 O\n0.473204 0.167921 0.305281 O\n0.694720 0.526796 0.832078 O\n0.167922 0.694719 0.862640 O\n0.305281 0.137359 0.832078 O\n0.167922 0.305281 0.473203 O\n0.137360 0.832078 0.305280 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cu-Mg-O-Sn",
"density": 6.3827936132234075,
"density_atomic": 0.08718334432435941,
"volume": 229.40161512491912,
"volume_molar": 6.9074440842680405,
"formula_full": "Mg1 Cu3 Sn4 O12",
"formula_reduced": "MgCu3(SnO3)4",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 204
},
{
"id": "jvasp-113238",
"created_at": "2022-09-04T14:38:44.692227Z",
"updated_at": "2022-09-04T14:38:44.692244Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n5.053421 -0.124686 -0.223730\n-1.726938 5.341254 0.396744\n-0.151829 0.353622 8.079555\nLi V O F\n6 2 2 10\ndirect\n0.059079 0.919020 0.652684 Li\n0.559082 0.419017 0.152687 Li\n-0.010258 0.389059 0.688208 Li\n0.489748 0.889060 0.188208 Li\n0.484986 0.745627 0.826939 Li\n-0.015013 0.245631 0.326939 Li\n0.522822 0.567041 0.499619 V\n0.022820 0.067037 -0.000381 V\n0.217409 0.072324 0.172574 O\n0.717400 0.572322 0.672575 O\n0.707380 0.751150 0.041950 F\n0.802413 0.054285 0.773581 F\n0.302414 0.554286 0.273579 F\n0.771066 0.214631 0.090579 F\n0.271055 0.714634 0.590577 F\n0.220921 0.905740 0.877110 F\n0.720922 0.405738 0.377112 F\n0.729785 0.896321 0.392547 F\n0.229785 0.396327 0.892545 F\n0.207378 0.251155 0.541951 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.815227951738545,
"density_atomic": 0.09276689572508745,
"volume": 215.59414965516942,
"volume_molar": 6.491691581279679,
"formula_full": "Li6 V2 O2 F10",
"formula_reduced": "Li3VOF5",
"formula_anonymous": "ABC3D5",
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"spacegroup": 1
},
{
"id": "jvasp-112856",
"created_at": "2022-09-04T14:38:44.692798Z",
"updated_at": "2022-09-04T14:38:44.692825Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n6.275517 0.023679 1.542067\n0.293293 6.268705 1.542067\n-0.018976 -0.018177 5.296918\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.295626 0.704372 0.500001 Na\n0.744260 0.255740 0.000001 Li\n0.907575 0.092425 0.500001 Fe\n0.097856 0.902143 0.000001 Fe\n0.793741 0.612058 0.499929 Si\n0.616391 0.800306 0.989500 Si\n0.387941 0.206259 0.500073 Si\n0.199693 0.383608 0.010503 Si\n0.092593 0.620993 0.942966 O\n0.348147 0.372070 0.225478 O\n0.630511 0.109871 0.420720 O\n0.359104 0.345885 0.729684 O\n0.627929 0.651852 0.774524 O\n0.800151 0.978448 0.878880 O\n0.654115 0.640895 0.270318 O\n0.890129 0.369489 0.579282 O\n0.192568 0.038875 0.596900 O\n0.961125 0.807431 0.403102 O\n0.379006 0.907406 0.057036 O\n0.021551 0.199848 0.121122 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.5484354426570692,
"density_atomic": 0.0958354562331816,
"volume": 208.6910292505635,
"volume_molar": 6.2838337674808535,
"formula_full": "Na1 Li1 Fe2 Si4 O12",
"formula_reduced": "NaLiFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-111930",
"created_at": "2022-09-04T14:38:44.737743Z",
"updated_at": "2022-09-04T14:38:44.737765Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8624877300326284,
"density_atomic": 0.08226606025715122,
"volume": 243.11362349774663,
"volume_molar": 7.320322306885369,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.577300663663793,
"spacegroup": 1
},
{
"id": "jvasp-113006",
"created_at": "2022-09-04T14:38:44.750798Z",
"updated_at": "2022-09-04T14:38:44.750831Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.842721 0.000000 0.000000\n-0.000000 4.457508 3.090971\n0.000000 0.008080 9.443554\nSm Zn Pt O\n4 2 2 12\ndirect\n0.424622 0.228667 0.749385 Sm\n0.575378 0.771333 0.250615 Sm\n0.924622 0.771333 0.750614 Sm\n0.075378 0.228667 0.249385 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.500000 Pt\n0.808575 0.254399 0.054817 O\n0.191424 0.745601 0.945183 O\n0.800510 0.875755 0.442688 O\n0.199490 0.124245 0.557311 O\n0.300510 0.124245 0.057311 O\n0.960049 0.636629 0.248577 O\n0.460049 0.363371 0.251422 O\n0.539951 0.636629 0.748577 O\n0.691424 0.254399 0.554816 O\n0.039951 0.363371 0.751422 O\n0.699490 0.875755 0.942688 O\n0.308575 0.745601 0.445183 O\n",
"nsites": 20,
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"elements": [
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"Pt",
"O"
],
"chemical_system": "O-Pt-Sm-Zn",
"density": 8.879691092122709,
"density_atomic": 0.08136637984873743,
"volume": 245.80176772249925,
"volume_molar": 7.401264221408575,
"formula_full": "Sm4 Zn2 Pt2 O12",
"formula_reduced": "Sm2ZnPtO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.981241055,
"spacegroup": 14
},
{
"id": "jvasp-116792",
"created_at": "2022-09-04T14:38:44.801794Z",
"updated_at": "2022-09-04T14:38:44.801811Z",
"structure_string": "K8 Co4 O8\n1.0\n6.462618 0.074026 -0.000020\n-3.117953 6.061410 -0.000002\n-0.000038 -0.000009 9.527650\nK Co O\n8 4 8\ndirect\n0.743677 0.357575 0.235801 K\n0.256322 0.142419 0.735800 K\n0.743671 0.857576 0.264203 K\n0.256331 0.642428 0.764201 K\n0.213324 0.394932 0.412114 K\n0.786677 0.105070 0.912113 K\n0.786683 0.605123 0.587882 K\n0.213320 0.894879 0.087884 K\n0.695881 0.591355 0.932578 Co\n0.304118 0.908647 0.432577 Co\n0.695890 0.091409 0.567422 Co\n0.304112 0.408592 0.067422 Co\n0.492223 0.199207 0.482220 O\n0.492220 0.699156 0.017782 O\n0.507779 0.300794 0.982219 O\n0.507783 0.800847 0.517783 O\n0.952603 0.776982 0.850415 O\n0.047391 0.723014 0.350414 O\n0.047380 0.222991 0.149585 O\n0.952624 0.277013 0.649586 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.992311359876349,
"density_atomic": 0.05327342846178602,
"volume": 375.4216797656708,
"volume_molar": 11.304210999522565,
"formula_full": "K8 Co4 O8",
"formula_reduced": "K2CoO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
"nsites": 20,
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"elements": [
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"Mg",
"Al",
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"O",
"F"
],
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"density": 2.8428738121268546,
"density_atomic": 0.08186714642483629,
"volume": 244.29824262120044,
"volume_molar": 7.355992022427502,
"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy_above_hull": 2.000029126625,
"spacegroup": 1
},
{
"id": "jvasp-112893",
"created_at": "2022-09-04T14:38:45.014474Z",
"updated_at": "2022-09-04T14:38:45.014501Z",
"structure_string": "Ca1 Ti4 Pd3 O12\n1.0\n6.156472 -0.000000 -2.176641\n-3.078236 5.331661 -2.176641\n-0.000000 -0.000000 6.529924\nCa Ti Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.499999 0.500000 0.000000 Pd\n0.884172 0.705624 0.178548 O\n0.527075 0.705624 0.821451 O\n0.178548 0.472924 0.294376 O\n0.821451 0.115827 0.294376 O\n0.178547 0.884173 0.705624 O\n0.705624 0.178548 0.884173 O\n0.294376 0.178548 0.472924 O\n0.294375 0.821452 0.115827 O\n0.115826 0.294376 0.821451 O\n0.705623 0.821452 0.527076 O\n0.821451 0.527076 0.705624 O\n0.472924 0.294376 0.178548 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-O-Pd-Ti",
"density": 5.754634267734687,
"density_atomic": 0.09330983731959157,
"volume": 214.33967279890166,
"volume_molar": 6.4539184002366445,
"formula_full": "Ca1 Ti4 Pd3 O12",
"formula_reduced": "CaTi4(PdO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 204
},
{
"id": "jvasp-113179",
"created_at": "2022-09-04T14:38:45.004921Z",
"updated_at": "2022-09-04T14:38:45.004947Z",
"structure_string": "Ba2 Mn6 O12\n1.0\n3.887730 0.000006 -0.741747\n-0.146846 5.622019 -0.769495\n0.003657 0.009122 10.577913\nBa Mn O\n2 6 12\ndirect\n0.069857 0.285061 0.139697 Ba\n0.930142 0.714942 0.860301 Ba\n0.563378 0.781879 0.126747 Mn\n0.436621 0.218123 0.873252 Mn\n0.706648 0.853595 0.413261 Mn\n0.293352 0.146404 0.586738 Mn\n0.293337 0.647633 0.586719 Mn\n0.706662 0.352366 0.413281 Mn\n0.775478 0.639556 0.550978 O\n0.224521 0.360442 0.449020 O\n0.934168 0.217446 0.868370 O\n0.065831 0.782556 0.131629 O\n0.355488 0.933391 0.711038 O\n0.499999 0.500002 -0.000000 O\n0.354848 0.423902 0.709751 O\n0.645152 0.576099 0.290250 O\n0.773690 0.135557 0.547389 O\n0.500000 0.000002 -0.000000 O\n0.644513 0.066608 0.288962 O\n0.226309 0.864442 0.452609 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.717972168633781,
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"volume": 231.2438435338833,
"volume_molar": 6.962914878222305,
"formula_full": "Ba2 Mn6 O12",
"formula_reduced": "BaMn3O6",
"formula_anonymous": "AB3C6",
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"spacegroup": 12
},
{
"id": "jvasp-113076",
"created_at": "2022-09-04T14:38:44.993954Z",
"updated_at": "2022-09-04T14:38:44.993976Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n6.349267 0.012582 1.418645\n0.296288 6.342362 1.418645\n-0.017223 -0.016470 5.281143\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.300250 0.699750 0.499999 Na\n0.696305 0.303695 -0.000001 Ca\n0.910882 0.089118 0.499999 Mg\n0.096572 0.903428 -0.000001 Al\n0.806401 0.621289 0.472014 Si\n0.378711 0.193600 0.527984 Si\n0.195047 0.385482 0.016755 Si\n0.614519 0.804953 0.983242 Si\n0.375405 0.340822 0.752426 O\n0.659179 0.624596 0.247572 O\n0.806376 0.966586 0.903159 O\n0.033413 0.193625 0.096838 O\n0.193026 0.026401 0.637418 O\n0.614230 0.103909 0.435501 O\n0.375826 0.896885 0.057948 O\n0.103115 0.624174 0.942049 O\n0.333061 0.361994 0.252976 O\n0.896092 0.385771 0.564497 O\n0.973600 0.806974 0.362579 O\n0.638007 0.666939 0.747021 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 3.264932022493813,
"density_atomic": 0.09392114505982908,
"volume": 212.94459290567337,
"volume_molar": 6.411911562794313,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy_above_hull": 2.4487703835,
"spacegroup": 5
}
]
}