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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-spacegroup&page=4104",
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"results": [
{
"id": "jvasp-120279",
"created_at": "2022-09-04T14:38:53.539997Z",
"updated_at": "2022-09-04T14:38:53.540026Z",
"structure_string": "Li2 Cu2\n1.0\n4.434181 -0.814011 -0.436061\n-0.137610 -4.593445 0.581304\n-1.014539 -0.300640 -2.337664\nLi Cu\n2 2\ndirect\n0.981585 0.005059 -0.024360 Li\n0.514656 0.727186 0.739540 Li\n0.010544 0.485751 0.487882 Cu\n0.485485 0.246574 0.227157 Cu\n",
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"elements": [
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"density": 4.577052370901377,
"density_atomic": 0.07820918368773032,
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"formula_full": "Li2 Cu2",
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{
"id": "jvasp-117806",
"created_at": "2022-09-04T14:38:52.934285Z",
"updated_at": "2022-09-04T14:38:52.934313Z",
"structure_string": "In1 Br1 O2\n1.0\n3.003881 -1.718292 0.034977\n3.003881 1.718292 0.034977\n-1.224458 0.000000 6.138953\nIn Br O\n1 1 2\ndirect\n0.500000 0.500000 0.000001 In\n0.999999 0.999999 0.500001 Br\n0.136275 0.136275 0.836557 O\n0.863724 0.863724 0.163443 O\n",
"nsites": 4,
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"elements": [
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"Br",
"O"
],
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"density_atomic": 0.06297215131892753,
"volume": 63.52014209807885,
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"formula_full": "In1 Br1 O2",
"formula_reduced": "InBrO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-123696",
"created_at": "2022-09-04T14:38:52.952865Z",
"updated_at": "2022-09-04T14:38:52.952891Z",
"structure_string": "Pr1 Se2\n1.0\n2.257058 -3.821598 -0.602763\n2.181073 3.777728 -0.000000\n-0.726092 0.419209 5.863086\nPr Se\n1 2\ndirect\n-0.000000 0.333357 0.166667 Pr\n0.766020 0.716331 0.435376 Se\n0.233981 -0.049688 0.897959 Se\n",
"nsites": 3,
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"elements": [
"Pr",
"Se"
],
"chemical_system": "Pr-Se",
"density": 5.133754992893842,
"density_atomic": 0.031037484521840766,
"volume": 96.65731763438916,
"volume_molar": 19.402799075944056,
"formula_full": "Pr1 Se2",
"formula_reduced": "PrSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-119458",
"created_at": "2022-09-04T14:38:52.871232Z",
"updated_at": "2022-09-04T14:38:52.871279Z",
"structure_string": "Na3 Pd5 F12\n1.0\n7.061055 -0.082814 2.164444\n3.700846 6.014074 2.164444\n0.097843 0.053925 6.782965\nNa Pd F\n3 5 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.741130 0.258869 0.499999 Na\n0.258870 0.741130 0.499999 Na\n0.769593 0.769593 0.467052 Pd\n0.230407 0.230406 0.532946 Pd\n0.500000 0.500000 -0.000001 Pd\n0.499999 0.000000 -0.000000 Pd\n0.000000 0.500000 -0.000000 Pd\n0.780459 0.362763 0.116042 F\n0.219541 0.637236 0.883957 F\n0.637237 0.219540 0.883957 F\n0.362763 0.780459 0.116042 F\n0.068124 0.068123 0.619785 F\n0.391191 0.391190 0.466970 F\n0.204681 0.204680 0.843997 F\n0.795319 0.795319 0.156001 F\n0.243236 0.243236 0.229753 F\n0.608809 0.608809 0.533028 F\n0.931876 0.931876 0.380213 F\n0.756764 0.756763 0.770245 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Pd",
"F"
],
"chemical_system": "F-Na-Pd",
"density": 4.772831218387701,
"density_atomic": 0.06933877657737059,
"volume": 288.4388936064269,
"volume_molar": 8.685098089782834,
"formula_full": "Na3 Pd5 F12",
"formula_reduced": "Na3Pd5F12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 0.39301783225,
"spacegroup": 12
},
{
"id": "jvasp-120477",
"created_at": "2022-09-04T14:38:52.790918Z",
"updated_at": "2022-09-04T14:38:52.790945Z",
"structure_string": "K1 Li1 Al2 Si4 O10 F2\n1.0\n5.289807 -0.005804 0.499156\n-2.718660 4.537728 0.499156\n-0.008150 -0.014365 10.344890\nK Li Al Si O F\n1 1 2 4 10 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.830140 0.169861 0.500000 Al\n0.169861 0.830139 0.500000 Al\n0.585721 0.248953 0.231384 Si\n0.414279 0.751047 0.768617 Si\n0.751047 0.414279 0.768617 Si\n0.248953 0.585721 0.231384 Si\n0.546233 0.546232 0.824584 O\n0.453768 0.453768 0.175417 O\n0.171460 0.537112 0.396838 O\n0.828541 0.462889 0.603163 O\n0.462889 0.828541 0.603163 O\n0.571853 0.059600 0.831700 O\n0.940401 0.428148 0.168300 O\n0.059600 0.571852 0.831701 O\n0.428148 0.940400 0.168300 O\n0.537112 0.171460 0.396838 O\n0.878498 0.878498 0.412126 F\n0.121503 0.121502 0.587875 F\n",
"nsites": 20,
"nelements": 6,
"elements": [
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"Li",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Li-O-Si",
"density": 2.7449626924377477,
"density_atomic": 0.08057096920373032,
"volume": 248.22836559689824,
"volume_molar": 7.474330791246314,
"formula_full": "K1 Li1 Al2 Si4 O10 F2",
"formula_reduced": "KLiAl2Si4(O5F)2",
"formula_anonymous": "ABC2D2E4F10",
"energy_above_hull": 2.35972067825,
"spacegroup": 12
},
{
"id": "jvasp-123679",
"created_at": "2022-09-04T14:38:52.730505Z",
"updated_at": "2022-09-04T14:38:52.730531Z",
"structure_string": "Mg1 Se2\n1.0\n1.793342 -3.568046 -0.785312\n2.193349 3.798990 -0.000000\n-0.877633 0.506701 5.331486\nMg Se\n1 2\ndirect\n0.000000 0.333348 0.166667 Mg\n0.877341 0.771996 0.421616 Se\n0.122662 -0.105343 0.911719 Se\n",
"nsites": 3,
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"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 4.058595677923711,
"density_atomic": 0.0402383336021358,
"volume": 74.55577136128629,
"volume_molar": 14.966178320268096,
"formula_full": "Mg1 Se2",
"formula_reduced": "MgSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 12
},
{
"id": "jvasp-120200",
"created_at": "2022-09-04T14:38:52.629561Z",
"updated_at": "2022-09-04T14:38:52.629592Z",
"structure_string": "Ga2 P2\n1.0\n5.582638 0.690646 0.225073\n1.833663 -3.431931 -0.585330\n-2.207686 -4.716074 -5.707987\nGa P\n2 2\ndirect\n-0.018903 0.958611 -0.088846 Ga\n0.650213 -0.008935 0.043813 Ga\n0.637488 0.292074 0.249088 P\n-0.006185 0.657608 0.705883 P\n",
"nsites": 4,
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"elements": [
"Ga",
"P"
],
"chemical_system": "Ga-P",
"density": 3.3979237638259923,
"density_atomic": 0.04064236982035354,
"volume": 98.4194577649066,
"volume_molar": 14.817395704578564,
"formula_full": "Ga2 P2",
"formula_reduced": "GaP",
"formula_anonymous": "AB",
"energy_above_hull": 0.7820889125000001,
"spacegroup": 12
},
{
"id": "jvasp-118992",
"created_at": "2022-09-04T14:38:52.618240Z",
"updated_at": "2022-09-04T14:38:52.618261Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842622 -0.016724 -0.029141\n-1.393850 7.285264 -1.365468\n0.101852 0.053210 9.520952\nLi Mn Co O\n7 2 3 12\ndirect\n0.750377 0.000734 0.743921 Li\n0.249622 -0.000734 0.256079 Li\n0.424199 0.348654 0.757301 Li\n0.918057 0.336574 0.250015 Li\n0.081942 0.663426 0.749985 Li\n0.575800 0.651346 0.242698 Li\n-0.000000 0.500000 -0.000000 Li\n0.660683 0.821394 0.996421 Mn\n0.339316 0.178606 0.003579 Mn\n0.833477 0.166900 0.501528 Co\n0.499999 0.500000 0.500000 Co\n0.166522 0.833100 0.498472 Co\n0.623732 0.747831 0.605992 O\n0.209576 0.918888 0.888904 O\n0.710399 0.920578 0.391286 O\n0.869713 0.239093 0.885683 O\n0.376266 0.252169 0.394008 O\n0.551471 0.602792 0.879593 O\n0.043056 0.585861 0.391020 O\n0.289599 0.079422 0.608714 O\n0.790423 0.081112 0.111096 O\n0.956943 0.414139 0.608980 O\n0.448527 0.397208 0.120407 O\n0.130286 0.760907 0.114317 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.440192864672556,
"density_atomic": 0.12171465732135119,
"volume": 197.18249657175775,
"volume_molar": 4.947753124013928,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 12
},
{
"id": "jvasp-123669",
"created_at": "2022-09-04T14:38:52.596298Z",
"updated_at": "2022-09-04T14:38:52.596327Z",
"structure_string": "Hg1 Se2\n1.0\n2.454608 -3.768489 -0.597334\n2.036305 3.526982 -0.000000\n-0.764608 0.441446 5.224453\nHg Se\n1 2\ndirect\n0.000000 0.333354 0.166667 Hg\n0.782240 0.724444 0.450446 Se\n0.217760 -0.057796 0.882888 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.157565536442908,
"density_atomic": 0.03606917562211365,
"volume": 83.17351168294321,
"volume_molar": 16.69608649527295,
"formula_full": "Hg1 Se2",
"formula_reduced": "HgSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.4313777888888888,
"spacegroup": 12
},
{
"id": "jvasp-119480",
"created_at": "2022-09-04T14:38:52.569589Z",
"updated_at": "2022-09-04T14:38:52.569618Z",
"structure_string": "Ta4 Ti2 O12\n1.0\n5.350590 0.002457 1.893228\n0.979224 5.260223 1.893228\n-0.004283 -0.003561 7.410144\nTa Ti O\n4 2 12\ndirect\n0.321128 0.321128 0.177568 Ta\n0.678872 0.678872 0.822432 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.346507 0.346507 0.650764 Ti\n0.653493 0.653493 0.349236 Ti\n0.383469 0.960080 0.330200 O\n0.616531 0.039920 0.669800 O\n0.299813 0.700186 0.000000 O\n0.960080 0.383470 0.330200 O\n0.094207 0.094207 0.702781 O\n0.905792 0.905793 0.297219 O\n0.434901 0.434902 0.356021 O\n0.700186 0.299814 0.000000 O\n0.565098 0.565098 0.643979 O\n0.229992 0.229992 0.969379 O\n0.770007 0.770008 0.030621 O\n0.039920 0.616531 0.669800 O\n",
"nsites": 18,
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"elements": [
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"Ti",
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],
"chemical_system": "O-Ta-Ti",
"density": 8.051510560771376,
"density_atomic": 0.08628335461074627,
"volume": 208.61497656418388,
"volume_molar": 6.979493075075648,
"formula_full": "Ta4 Ti2 O12",
"formula_reduced": "Ta2TiO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.836073081481482,
"spacegroup": 12
},
{
"id": "jvasp-118981",
"created_at": "2022-09-04T14:38:52.544312Z",
"updated_at": "2022-09-04T14:38:52.544346Z",
"structure_string": "Li4 Co2 O6\n1.0\n2.746274 0.091965 -0.662850\n-0.515235 5.578561 -1.378033\n0.060679 0.023588 6.286607\nLi Co O\n4 2 6\ndirect\n0.658991 0.339406 0.817552 Li\n0.341006 0.660594 0.182448 Li\n0.000000 0.000000 0.500000 Li\n-0.000001 0.500000 0.500000 Li\n0.662792 0.826806 0.825429 Co\n0.337205 0.173193 0.174572 Co\n0.171258 0.614296 0.841970 O\n0.826099 0.939471 0.151811 O\n0.488749 0.243330 0.477500 O\n0.173898 0.060528 0.848189 O\n0.828739 0.385703 0.158030 O\n0.511248 0.756669 0.522500 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.139628705675818,
"density_atomic": 0.1238079275977542,
"volume": 96.92432651798681,
"volume_molar": 4.864099477995977,
"formula_full": "Li4 Co2 O6",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.9104269,
"spacegroup": 12
},
{
"id": "jvasp-120522",
"created_at": "2022-09-04T14:38:52.518107Z",
"updated_at": "2022-09-04T14:38:52.518136Z",
"structure_string": "Li2 Co4 O8\n1.0\n2.787963 -0.000000 0.418755\n-0.051780 4.835931 0.344736\n-0.021993 0.038766 9.636576\nLi Co O\n2 4 8\ndirect\n0.627113 0.544164 0.745776 Li\n0.872886 0.955836 0.254226 Li\n0.495846 0.496760 0.008309 Co\n0.004155 0.003241 0.991692 Co\n0.250000 0.750000 0.500001 Co\n0.750000 0.250000 0.500001 Co\n0.051495 0.672424 0.897012 O\n0.551833 0.191156 0.896336 O\n0.448506 0.827577 0.102989 O\n0.948167 0.308844 0.103666 O\n0.302306 0.096900 0.395388 O\n0.800715 0.601138 0.398571 O\n0.197694 0.403101 0.604613 O\n0.699285 0.898863 0.601431 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.825931889604894,
"density_atomic": 0.10774984709456974,
"volume": 129.93057881291006,
"volume_molar": 5.589001675997272,
"formula_full": "Li2 Co4 O8",
"formula_reduced": "Li(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5488594,
"spacegroup": 12
}
]
}