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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3549",
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"results": [
{
"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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"Mn",
"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-112794",
"created_at": "2022-09-04T14:38:44.242384Z",
"updated_at": "2022-09-04T14:38:44.242410Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tl",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Tl",
"density": 3.8623296843796084,
"density_atomic": 0.04126260473456729,
"volume": 581.6404503396332,
"volume_molar": 14.594669431896087,
"formula_full": "Tl2 Mo4 Cl14 O4",
"formula_reduced": "TlMo2Cl7O2",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.610390822708333,
"spacegroup": 59
},
{
"id": "jvasp-74304",
"created_at": "2022-09-04T14:36:07.365099Z",
"updated_at": "2022-09-04T14:36:07.365130Z",
"structure_string": "Sr1 Be1 Br2\n1.0\n-2.691719 2.691719 3.804316\n2.691719 -2.691719 3.804316\n2.691719 2.691719 -3.804316\nSr Be Br\n1 1 2\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Br\n0.500001 0.500001 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Be",
"Br"
],
"chemical_system": "Be-Br-Sr",
"density": 3.8622391217454384,
"density_atomic": 0.036279724131482026,
"volume": 110.25442160209172,
"volume_molar": 16.599191157504524,
"formula_full": "Sr1 Be1 Br2",
"formula_reduced": "SrBeBr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0747376549999999,
"spacegroup": 225
},
{
"id": "jvasp-9554",
"created_at": "2022-09-04T14:37:08.039386Z",
"updated_at": "2022-09-04T14:37:08.039403Z",
"structure_string": "Ca4 Ti4 O10\n1.0\n0.000000 5.294483 -0.001358\n3.966058 0.000000 0.000000\n0.000000 -0.002648 -10.479811\nCa Ti O\n4 4 10\ndirect\n0.771334 0.500000 0.117470 Ca\n0.228668 0.500000 0.882531 Ca\n0.271338 0.500000 0.382534 Ca\n0.728656 0.500000 0.617467 Ca\n0.776663 0.000000 0.371902 Ti\n0.223335 0.000000 0.628099 Ti\n0.723339 0.000000 0.871899 Ti\n0.276662 0.000000 0.128101 Ti\n0.788620 0.500000 0.384846 O\n0.111386 0.000000 0.291191 O\n0.288621 0.500000 0.115160 O\n0.711387 0.500000 0.884840 O\n0.499996 0.000000 0.499999 O\n0.388608 0.000000 0.791195 O\n0.888607 0.000000 0.708805 O\n-0.000001 0.000000 0.000001 O\n0.611388 0.000000 0.208807 O\n0.211384 0.500000 0.615155 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.861812803403669,
"density_atomic": 0.08179681761485973,
"volume": 220.05746097302944,
"volume_molar": 7.362316695932165,
"formula_full": "Ca4 Ti4 O10",
"formula_reduced": "Ca2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.125992778518518,
"spacegroup": 55
},
{
"id": "jvasp-120224",
"created_at": "2022-09-04T14:38:45.729972Z",
"updated_at": "2022-09-04T14:38:45.730007Z",
"structure_string": "Ni1 H2 O2\n1.0\n3.364180 -0.000000 0.000000\n-1.682090 2.913465 0.000000\n-0.000000 0.000000 4.067205\nNi H O\n1 2 2\ndirect\n0.333332 0.666665 0.979845 Ni\n0.000000 0.000000 0.028788 H\n0.666665 0.333333 0.441031 H\n0.000000 0.000000 0.785072 O\n0.666665 0.333333 0.199005 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ni",
"H",
"O"
],
"chemical_system": "H-Ni-O",
"density": 3.8617272055727008,
"density_atomic": 0.12542523163416278,
"volume": 39.86438721184806,
"volume_molar": 4.801379022017859,
"formula_full": "Ni1 H2 O2",
"formula_reduced": "Ni(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.22580588,
"spacegroup": 156
},
{
"id": "jvasp-48339",
"created_at": "2022-09-04T14:35:53.455137Z",
"updated_at": "2022-09-04T14:35:53.455163Z",
"structure_string": "Li3 Co2 Ge2 O8\n1.0\n5.062238 -0.000327 -0.031762\n0.011711 5.436881 0.010284\n0.037128 0.038009 6.436293\nLi Co Ge O\n3 2 2 8\ndirect\n0.498967 0.168383 0.003070 Li\n0.001926 0.335750 0.253002 Li\n0.000084 0.830796 0.505664 Li\n0.993085 0.833776 0.991761 Co\n0.502722 0.161488 0.502401 Co\n0.994224 0.332096 0.754286 Ge\n0.497111 0.672645 0.253289 Ge\n0.646236 0.284634 0.750110 O\n0.615367 0.833735 0.474287 O\n0.606676 0.358021 0.260572 O\n0.622097 0.834155 0.033899 O\n0.141459 0.681720 0.244528 O\n0.110260 0.175886 0.986528 O\n0.080297 0.647528 0.756103 O\n0.119217 0.185559 0.523261 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-Li-O",
"density": 3.861623241243272,
"density_atomic": 0.08467440877221123,
"volume": 177.14915542371944,
"volume_molar": 7.11211432984504,
"formula_full": "Li3 Co2 Ge2 O8",
"formula_reduced": "Li3Co2(GeO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.33510478,
"spacegroup": 1
},
{
"id": "jvasp-101018",
"created_at": "2022-09-04T14:36:42.736308Z",
"updated_at": "2022-09-04T14:36:42.736327Z",
"structure_string": "Sr2 Mg1 In1\n1.0\n4.988917 -0.000000 2.880352\n1.662972 4.703596 2.880352\n-0.000000 -0.000000 5.760705\nSr Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.249999 Sr\n0.750000 0.750001 0.749998 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.499999 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"In"
],
"chemical_system": "In-Mg-Sr",
"density": 3.861611641232981,
"density_atomic": 0.029590211153343263,
"volume": 135.17983968654642,
"volume_molar": 20.35180056266542,
"formula_full": "Sr2 Mg1 In1",
"formula_reduced": "Sr2MgIn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-117237",
"created_at": "2022-09-04T14:38:49.563159Z",
"updated_at": "2022-09-04T14:38:49.563181Z",
"structure_string": "Ca8 Ru2 N8\n1.0\n5.920323 -0.015455 1.230553\n1.700225 5.330127 2.186298\n0.005258 0.036112 8.657060\nCa Ru N\n8 2 8\ndirect\n0.783642 0.582240 0.153044 Ca\n0.216357 0.417759 0.846956 Ca\n0.725843 0.210080 0.981126 Ca\n0.274156 0.789919 0.018875 Ca\n0.733249 0.487862 0.569234 Ca\n0.266750 0.512137 0.430766 Ca\n0.209041 0.952735 0.621010 Ca\n0.790959 0.047264 0.378990 Ca\n0.299094 0.141276 0.242915 Ru\n0.700906 0.858724 0.757085 Ru\n0.981821 0.683001 0.617618 N\n0.018178 0.316998 0.382382 N\n0.946274 0.844955 0.888829 N\n0.053725 0.155044 0.111172 N\n0.520226 0.621053 0.797019 N\n0.479773 0.378947 0.202981 N\n0.508025 0.830843 0.336234 N\n0.491974 0.169156 0.663766 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"N"
],
"chemical_system": "Ca-N-Ru",
"density": 3.8615461025432096,
"density_atomic": 0.06593798524143898,
"volume": 272.98377307239633,
"volume_molar": 9.133037259099268,
"formula_full": "Ca8 Ru2 N8",
"formula_reduced": "Ca4RuN4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.979052797777777,
"spacegroup": 2
},
{
"id": "jvasp-46697",
"created_at": "2022-09-04T14:38:07.770774Z",
"updated_at": "2022-09-04T14:38:07.770797Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.221437 -0.017105 -0.007206\n-0.229886 6.265611 -0.020806\n-0.270383 -0.271557 6.240233\nLi Mn O F\n2 6 2 10\ndirect\n0.488262 0.502214 0.514124 Li\n0.007029 0.016076 0.023043 Li\n0.726752 0.445514 0.913432 Mn\n0.065591 0.242351 0.550091 Mn\n0.589387 0.077830 0.263421 Mn\n0.437101 0.905933 0.752422 Mn\n0.926863 0.759215 0.426211 Mn\n0.262753 0.565760 0.057623 Mn\n0.460785 0.597162 0.819754 O\n0.909324 0.061492 0.321494 O\n0.933113 0.681961 0.073695 F\n0.688325 0.096944 0.909589 F\n0.067034 0.307859 0.900486 F\n0.406402 0.184217 0.548833 F\n0.817120 0.474150 0.582997 F\n0.187132 0.534737 0.390173 F\n0.545112 0.403570 0.205064 F\n0.090667 0.909607 0.705829 F\n0.576628 0.794806 0.449011 F\n0.314624 0.938596 0.092688 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8614536335243104,
"density_atomic": 0.08224403532099321,
"volume": 243.17872927734246,
"volume_molar": 7.322282687730447,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.5772986636637931,
"spacegroup": 1
},
{
"id": "jvasp-9726",
"created_at": "2022-09-04T14:37:16.132305Z",
"updated_at": "2022-09-04T14:37:16.132321Z",
"structure_string": "Mg2 As2 O7\n1.0\n4.782263 0.027925 -0.682564\n-0.989357 5.144778 -1.399654\n0.014520 -0.014530 5.422746\nMg As O\n2 2 7\ndirect\n0.499999 0.689736 0.310265 Mg\n0.499999 0.310263 0.689737 Mg\n0.099686 0.762896 0.762897 As\n0.900313 0.237103 0.237105 As\n0.291736 0.931080 0.599178 O\n0.708262 0.400823 0.068921 O\n0.708262 0.068919 0.400824 O\n0.291737 0.599176 0.931081 O\n0.000000 0.000000 0.000000 O\n0.772499 0.594080 0.594082 O\n0.227500 0.405919 0.405920 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"As",
"O"
],
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"density": 3.8611513737762575,
"density_atomic": 0.08238917433859308,
"volume": 133.51268644583726,
"volume_molar": 7.309383554750692,
"formula_full": "Mg2 As2 O7",
"formula_reduced": "Mg2As2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 1.9987732818181816,
"spacegroup": 12
},
{
"id": "jvasp-65332",
"created_at": "2022-09-04T14:36:19.417584Z",
"updated_at": "2022-09-04T14:36:19.417621Z",
"structure_string": "Ba1 Ti1 Si2\n1.0\n3.616953 0.000000 -0.000000\n-0.000000 3.616953 -0.000000\n0.000000 0.000000 7.934622\nBa Ti Si\n1 1 2\ndirect\n0.500000 0.500000 0.766635 Ba\n0.000000 0.000000 0.350632 Ti\n0.000000 0.000000 0.035237 Si\n0.500000 0.500000 0.347495 Si\n",
"nsites": 4,
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"elements": [
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"Si"
],
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"density": 3.861103278071091,
"density_atomic": 0.03853434828989616,
"volume": 103.80349422047483,
"volume_molar": 15.627981339388649,
"formula_full": "Ba1 Ti1 Si2",
"formula_reduced": "BaTiSi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.483732875833333,
"spacegroup": 99
},
{
"id": "jvasp-49213",
"created_at": "2022-09-04T14:38:09.197421Z",
"updated_at": "2022-09-04T14:38:09.197438Z",
"structure_string": "Li16 Ta2 N8 O1\n1.0\n5.619302 -0.002712 7.164945\n2.472608 5.046064 7.164945\n-0.004352 -0.002712 9.105655\nLi Ta N O\n16 2 8 1\ndirect\n0.582498 0.582497 0.582497 Li\n0.825396 0.167276 0.581429 Li\n0.167277 0.581430 0.825396 Li\n0.174604 0.832724 0.418570 Li\n0.832724 0.418570 0.174603 Li\n0.581430 0.825396 0.167275 Li\n0.058867 0.329687 0.682632 Li\n0.682632 0.058867 0.329686 Li\n0.418570 0.174604 0.832724 Li\n0.941134 0.670313 0.317367 Li\n0.317368 0.941133 0.670313 Li\n0.670314 0.317368 0.941133 Li\n0.077676 0.077676 0.077676 Li\n0.329687 0.682632 0.058866 Li\n0.922325 0.922324 0.922323 Li\n0.417503 0.417503 0.417502 Li\n0.249423 0.249422 0.249422 Ta\n0.750578 0.750577 0.750577 Ta\n0.327084 0.327084 0.327083 N\n0.774951 0.089170 0.462527 N\n0.089170 0.462528 0.774951 N\n0.910831 0.537472 0.225048 N\n0.225050 0.910830 0.537472 N\n0.537472 0.225050 0.910830 N\n0.462528 0.774950 0.089169 N\n0.672917 0.672916 0.672916 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Li-N-O-Ta",
"density": 3.86109588042537,
"density_atomic": 0.10445935535867541,
"volume": 258.4737375344872,
"volume_molar": 5.765056408133249,
"formula_full": "Li16 Ta2 N8 O1",
"formula_reduced": "Li16Ta2N8O",
"formula_anonymous": "AB2C8D16",
"energy_above_hull": 3.1972162185185184,
"spacegroup": 148
}
]
}