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{
"count": 55712,
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"results": [
{
"id": "jvasp-43063",
"created_at": "2022-09-04T14:36:15.149298Z",
"updated_at": "2022-09-04T14:36:15.149323Z",
"structure_string": "Li3 Ti1 Ni2 O6\n1.0\n15.226693 -0.112015 -0.068512\n9.301055 2.727444 -0.041324\n9.301055 1.205525 2.446910\nLi Ti Ni O\n3 1 2 6\ndirect\n0.166667 0.500000 0.500001 Li\n0.490528 0.501327 0.501327 Li\n0.842804 0.498675 0.498675 Li\n0.666666 0.000001 0.000001 Ti\n0.995773 0.003743 0.003743 Ni\n0.337559 0.996258 0.996259 Ni\n0.257739 0.249947 0.249948 O\n0.568765 0.267116 0.267116 O\n0.075594 0.750053 0.750054 O\n0.887191 0.275158 0.275158 O\n0.446140 0.724844 0.724845 O\n0.764565 0.732885 0.732886 O\n",
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"elements": [
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],
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"density_atomic": 0.11327079721958569,
"volume": 105.94080994006703,
"volume_molar": 5.3165872473957565,
"formula_full": "Li3 Ti1 Ni2 O6",
"formula_reduced": "Li3Ti(NiO3)2",
"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-103925",
"created_at": "2022-09-04T14:37:09.154267Z",
"updated_at": "2022-09-04T14:37:09.154286Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n4.445473 0.127737 0.562585\n1.220690 4.482921 -0.135720\n0.461507 -0.078519 11.227056\nZn H C O\n1 12 8 4\ndirect\n-0.010901 0.033018 0.820749 Zn\n0.022294 0.694655 0.515211 H\n0.817170 0.352840 0.115157 H\n0.503743 0.407575 0.035790 H\n0.415940 0.519492 0.316684 H\n0.105245 0.568110 0.234294 H\n0.211929 0.069449 0.390864 H\n0.699931 0.743218 0.437346 H\n0.613777 0.900503 0.197500 H\n0.300263 0.954198 0.115964 H\n0.831240 0.253826 0.580024 H\n0.493611 0.282391 0.511612 H\n0.897635 0.114602 0.310503 H\n0.849864 0.619928 0.965170 C\n0.654691 0.525290 0.071732 C\n0.457450 0.786890 0.163001 C\n0.258904 0.686058 0.268777 C\n0.862627 0.856638 0.467236 C\n0.672838 0.130471 0.555491 C\n0.498219 0.041854 0.668355 C\n0.057143 0.950007 0.358264 C\n-0.056184 0.463890 0.864181 O\n0.575325 0.054364 0.771969 O\n0.253764 0.958775 0.658018 O\n0.912471 0.870266 0.978470 O\n",
"nsites": 25,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
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"density_atomic": 0.11326729454865611,
"volume": 220.71684593173342,
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"formula_full": "Zn1 H12 C8 O4",
"formula_reduced": "ZnH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-114694",
"created_at": "2022-09-04T14:38:42.740808Z",
"updated_at": "2022-09-04T14:38:42.740834Z",
"structure_string": "Zn1 H1 C2\n1.0\n3.035866 -0.000000 -0.000000\n-0.000000 3.035866 -0.000000\n-0.000000 -0.000000 3.831722\nZn H C\n1 1 2\ndirect\n0.500001 0.500001 0.383968 Zn\n0.000000 0.000000 0.015637 H\n0.000000 0.000000 0.732290 C\n0.500001 0.500001 0.878104 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"H",
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],
"chemical_system": "C-H-Zn",
"density": 4.25248206398386,
"density_atomic": 0.11326632301095338,
"volume": 35.31499825957254,
"volume_molar": 5.316797261457522,
"formula_full": "Zn1 H1 C2",
"formula_reduced": "ZnHC2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.6861051,
"spacegroup": 99
},
{
"id": "jvasp-42524",
"created_at": "2022-09-04T14:37:50.994418Z",
"updated_at": "2022-09-04T14:37:50.994435Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n2.598768 4.300299 -0.018663\n-2.598768 4.300299 0.018663\n-2.024105 0.000000 4.754756\nLi Fe O F\n4 2 4 2\ndirect\n0.253060 0.245517 0.746103 Li\n0.564416 0.598480 0.770447 Li\n0.401519 0.435585 0.270447 Li\n0.754483 0.746941 0.246103 Li\n0.931157 0.865572 0.746524 Fe\n0.134428 0.068844 0.246524 Fe\n0.152082 0.706455 0.493969 O\n0.293546 0.847917 0.993969 O\n0.004421 0.484852 0.006258 O\n0.515149 -0.004422 0.506259 O\n0.663359 0.167612 0.986700 F\n0.832388 0.336642 0.486700 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7842410247507168,
"density_atomic": 0.11326261772514691,
"volume": 105.94846067499748,
"volume_molar": 5.3169711957513295,
"formula_full": "Li4 Fe2 O4 F2",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.4044637970833334,
"spacegroup": 9
},
{
"id": "jvasp-91579",
"created_at": "2022-09-04T14:36:21.737889Z",
"updated_at": "2022-09-04T14:36:21.737914Z",
"structure_string": "Nb1 Ni3 H2 C2\n1.0\n4.298933 0.000000 0.000000\n0.000000 4.298933 0.000000\n-2.149467 -2.149467 3.822156\nNb Ni H C\n1 3 2 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.749999 0.500001 Ni\n0.749999 0.250000 0.500001 Ni\n0.500000 0.500000 0.000000 Ni\n0.743409 0.743409 0.486821 H\n0.256590 0.256590 0.513180 H\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n",
"nsites": 8,
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"elements": [
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"H",
"C"
],
"chemical_system": "C-H-Nb-Ni",
"density": 6.935479247032683,
"density_atomic": 0.11325574081533124,
"volume": 70.63659592359537,
"volume_molar": 5.317294043239168,
"formula_full": "Nb1 Ni3 H2 C2",
"formula_reduced": "NbNi3(HC)2",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 3.782002075,
"spacegroup": 139
},
{
"id": "jvasp-116867",
"created_at": "2022-09-04T14:38:45.402311Z",
"updated_at": "2022-09-04T14:38:45.402328Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n4.701397 0.045974 -1.607255\n-1.326590 4.769151 -1.063739\n-0.016558 -0.115861 7.504504\nLi Mn Ni O\n4 2 3 10\ndirect\n0.087736 0.767478 0.591129 Li\n0.691732 0.595891 0.217482 Li\n0.308268 0.404108 0.782516 Li\n0.912264 0.232521 0.408869 Li\n0.295789 0.898048 0.308006 Mn\n0.704210 0.101951 0.691993 Mn\n0.500000 -0.000000 -0.000000 Ni\n0.896937 0.695129 0.896581 Ni\n0.103063 0.304870 0.103417 Ni\n0.712149 0.327065 0.946898 O\n0.464114 0.220161 0.232554 O\n0.898539 0.437939 0.669633 O\n0.101461 0.562060 0.330366 O\n0.913026 0.932913 0.143642 O\n0.287851 0.672934 0.053101 O\n0.687618 0.890872 0.450476 O\n0.312382 0.109127 0.549523 O\n0.535886 0.779837 0.767444 O\n0.086974 0.067085 0.856356 O\n",
"nsites": 19,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.688725293410516,
"density_atomic": 0.11325119842201016,
"volume": 167.76864408268713,
"volume_molar": 5.317507314633068,
"formula_full": "Li4 Mn2 Ni3 O10",
"formula_reduced": "Li4Mn2Ni3O10",
"formula_anonymous": "A2B3C4D10",
"energy_above_hull": 2.465435088566243,
"spacegroup": 2
},
{
"id": "jvasp-46983",
"created_at": "2022-09-04T14:38:07.519070Z",
"updated_at": "2022-09-04T14:38:07.519095Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-0.000000 -2.059491 -2.059491\n-0.000000 2.059491 -2.059491\n10.410644 -2.059491 0.000000\nLi Co O F\n3 2 2 3\ndirect\n0.004060 0.995940 0.991881 Li\n0.195940 0.804059 0.608118 Li\n0.600000 0.400000 0.800000 Li\n0.395386 0.604613 0.209227 Co\n0.804613 0.195386 0.390773 Co\n0.905154 0.094845 0.189689 O\n0.294845 0.705154 0.410311 O\n0.505375 0.494624 0.989248 F\n0.694624 0.305375 0.610751 F\n0.100000 0.900000 0.800000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.281077368936223,
"density_atomic": 0.11323289521496516,
"volume": 88.31355924456106,
"volume_molar": 5.3183668478734605,
"formula_full": "Li3 Co2 O2 F3",
"formula_reduced": "Li3Co2O2F3",
"formula_anonymous": "A2B2C3D3",
"energy_above_hull": 1.3478519647500002,
"spacegroup": 139
},
{
"id": "jvasp-95270",
"created_at": "2022-09-04T14:36:16.268388Z",
"updated_at": "2022-09-04T14:36:16.268404Z",
"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
"nsites": 28,
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"elements": [
"Mg",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Mg-O",
"density": 3.3866507682701865,
"density_atomic": 0.11321944291810526,
"volume": 247.30734649748428,
"volume_molar": 5.318998755678369,
"formula_full": "Mg4 Al4 B4 O16",
"formula_reduced": "MgAlBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.004936919047619,
"spacegroup": 62
},
{
"id": "jvasp-44691",
"created_at": "2022-09-04T14:38:07.609589Z",
"updated_at": "2022-09-04T14:38:07.609610Z",
"structure_string": "Li4 Fe2 Cu2 O8\n1.0\n5.990745 -0.620264 -0.002689\n-0.254475 6.017391 -0.002689\n-2.869722 -2.700056 3.940587\nLi Fe Cu O\n4 2 2 8\ndirect\n0.000001 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.265577 0.734384 0.014461 O\n0.274725 0.194575 0.484657 O\n0.265616 0.734423 0.485539 O\n0.805424 0.725276 0.015343 O\n0.194576 0.274724 0.984658 O\n0.734384 0.265577 0.514461 O\n0.725276 0.805425 0.515343 O\n0.734424 0.265616 0.985540 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.635470903332879,
"density_atomic": 0.11320676584712344,
"volume": 141.33430877803454,
"volume_molar": 5.319594385491423,
"formula_full": "Li4 Fe2 Cu2 O8",
"formula_reduced": "Li2FeCuO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.84891999375,
"spacegroup": 74
},
{
"id": "jvasp-117312",
"created_at": "2022-09-04T14:38:26.163670Z",
"updated_at": "2022-09-04T14:38:26.163696Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.930268 -0.006180 0.283286\n0.380612 5.893744 0.691173\n0.002789 0.010439 14.320951\nLi Mn O\n8 6 14\ndirect\n0.909412 0.199426 0.629814 Li\n0.500000 0.500000 0.500000 Li\n0.090588 0.800574 0.370186 Li\n0.360297 0.927560 0.782317 Li\n0.791862 0.643623 0.927351 Li\n0.208138 0.356376 0.072649 Li\n0.639703 0.072439 0.217683 Li\n0.500001 0.000000 0.500000 Li\n0.792986 0.143552 0.927226 Mn\n0.207015 0.856448 0.072774 Mn\n0.382409 0.435274 0.782935 Mn\n0.049351 0.274253 0.365027 Mn\n0.950649 0.725746 0.634973 Mn\n0.617592 0.564726 0.217065 Mn\n0.335612 0.391489 0.920864 O\n0.911198 0.672378 0.778421 O\n0.526348 0.507564 0.353200 O\n-0.002991 0.254336 0.490850 O\n0.423116 0.937735 0.641606 O\n0.088802 0.327621 0.221579 O\n0.664389 0.608511 0.079136 O\n0.840886 0.185378 0.789643 O\n0.576884 0.062265 0.358394 O\n0.002991 0.745664 0.509150 O\n0.473653 0.492435 0.646800 O\n0.751830 0.106289 0.064891 O\n0.248171 0.893711 0.935109 O\n0.159114 0.814621 0.210357 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.08964446953223,
"density_atomic": 0.11320660294632745,
"volume": 247.33539626902436,
"volume_molar": 5.319602040223014,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.710061873152709,
"spacegroup": 2
},
{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Cr-H-O",
"density": 3.994540362364856,
"density_atomic": 0.11319943823983154,
"volume": 141.34345760710738,
"volume_molar": 5.319938732594335,
"formula_full": "Cr4 H4 O8",
"formula_reduced": "CrHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.6143986000000004,
"spacegroup": 14
},
{
"id": "jvasp-46794",
"created_at": "2022-09-04T14:38:03.435017Z",
"updated_at": "2022-09-04T14:38:03.435040Z",
"structure_string": "Li6 Mn6 O12\n1.0\n5.115973 -0.007385 0.045835\n-0.079761 5.783444 0.002817\n-0.364380 -0.128068 7.162496\nLi Mn O\n6 6 12\ndirect\n0.409391 0.126861 0.176013 Li\n0.590609 0.873138 0.823989 Li\n0.912792 0.370827 0.167488 Li\n0.245289 0.880264 0.507928 Li\n0.087208 0.629172 0.832514 Li\n0.754711 0.119734 0.492074 Li\n0.083474 0.114654 0.832393 Mn\n0.242772 0.366622 0.494683 Mn\n0.757228 0.633376 0.505318 Mn\n0.591297 0.376946 0.837270 Mn\n0.408703 0.623052 0.162732 Mn\n0.916526 0.885344 0.167608 Mn\n0.084094 0.130240 0.336356 O\n0.266322 0.377520 0.996757 O\n0.233561 0.867463 0.015662 O\n0.733678 0.622478 0.003245 O\n0.766439 0.132536 0.984340 O\n0.397571 0.139189 0.675467 O\n0.433401 0.606291 0.661655 O\n0.915430 0.380232 0.661418 O\n0.915905 0.869759 0.663646 O\n0.566598 0.393708 0.338346 O\n0.602429 0.860809 0.324535 O\n0.084570 0.619766 0.338584 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.4115405540691714,
"density_atomic": 0.11319781869400133,
"volume": 212.01821975807937,
"volume_molar": 5.320014846115696,
"formula_full": "Li6 Mn6 O12",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
}
]
}