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{
"id": "jvasp-94237",
"created_at": "2022-09-04T14:36:13.465107Z",
"updated_at": "2022-09-04T14:36:13.465135Z",
"structure_string": "Mg6 Cr1 Fe1\n1.0\n6.057790 0.033571 0.000000\n-2.999823 5.262986 0.000000\n0.000000 0.000000 4.846071\nMg Cr Fe\n6 1 1\ndirect\n0.167245 0.851830 0.250000 Mg\n0.648170 0.332756 0.250000 Mg\n0.662316 0.837685 0.250000 Mg\n0.326779 0.642643 0.750000 Mg\n0.857357 0.173222 0.750000 Mg\n0.835824 0.664176 0.750000 Mg\n0.332484 0.167516 0.750000 Cr\n0.169826 0.330175 0.250000 Fe\n",
"nsites": 8,
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"elements": [
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"density": 2.717779560632228,
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"volume": 154.9907791342009,
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"formula_full": "Mg6 Cr1 Fe1",
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{
"id": "jvasp-97399",
"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
"nsites": 46,
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"elements": [
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"Mo",
"P",
"O"
],
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"density": 3.649294734778311,
"density_atomic": 0.07661734011880372,
"volume": 600.386282382968,
"volume_molar": 7.8600232671376995,
"formula_full": "Na2 Mo6 P6 O32",
"formula_reduced": "NaMo3P3O16",
"formula_anonymous": "AB3C3D16",
"energy_above_hull": 3.488523443478261,
"spacegroup": 2
},
{
"id": "jvasp-48316",
"created_at": "2022-09-04T14:36:13.477613Z",
"updated_at": "2022-09-04T14:36:13.477628Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n4.912966 0.002430 -0.035763\n-0.804006 4.805929 0.025770\n-2.366585 -2.094056 6.920393\nLi Mn Fe O\n5 3 2 10\ndirect\n0.089251 0.784177 0.585505 Li\n0.710419 0.610804 0.221491 Li\n0.499999 0.500000 0.500000 Li\n0.289580 0.389195 0.778509 Li\n0.910748 0.215822 0.414495 Li\n0.500001 0.000000 0.000000 Mn\n0.114023 0.301977 0.109036 Mn\n0.885976 0.698022 0.890964 Mn\n0.696139 0.099994 0.694241 Fe\n0.303860 0.900005 0.305759 Fe\n0.713126 0.336259 0.947859 O\n0.904890 0.950496 0.140014 O\n0.286873 0.663740 0.052141 O\n0.681013 0.868991 0.454445 O\n0.510004 0.762097 0.758189 O\n0.106176 0.550952 0.335296 O\n0.893823 0.449047 0.664704 O\n0.489995 0.237902 0.241811 O\n0.318986 0.131008 0.545555 O\n0.095109 0.049503 0.859986 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.794094872252155,
"density_atomic": 0.12254041623672049,
"volume": 163.21145801695747,
"volume_molar": 4.914411869114741,
"formula_full": "Li5 Mn3 Fe2 O10",
"formula_reduced": "Li5Mn3(FeO5)2",
"formula_anonymous": "A2B3C5D10",
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"spacegroup": 2
},
{
"id": "jvasp-66356",
"created_at": "2022-09-04T14:36:13.477633Z",
"updated_at": "2022-09-04T14:36:13.477668Z",
"structure_string": "Ba4 Si1 Ru1\n1.0\n0.000000 4.769077 4.769077\n4.769077 0.000000 4.769077\n4.769077 4.769077 0.000000\nBa Si Ru\n4 1 1\ndirect\n0.124660 0.625114 0.625114 Ba\n0.625114 0.625114 0.625114 Ba\n0.625114 0.124660 0.625114 Ba\n0.625114 0.625114 0.124660 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 6,
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"elements": [
"Ba",
"Si",
"Ru"
],
"chemical_system": "Ba-Ru-Si",
"density": 5.193290143364643,
"density_atomic": 0.027657839451941335,
"volume": 216.93668482043535,
"volume_molar": 21.77372086660695,
"formula_full": "Ba4 Si1 Ru1",
"formula_reduced": "Ba4SiRu",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-69944",
"created_at": "2022-09-04T14:36:13.480591Z",
"updated_at": "2022-09-04T14:36:13.480619Z",
"structure_string": "Be2 In1 Pd1\n1.0\n3.028633 -0.000000 -0.000000\n-0.000000 3.028633 -0.000000\n0.000000 0.000000 5.965284\nBe In Pd\n2 1 1\ndirect\n0.000000 0.000000 0.005858 Be\n0.499999 0.499999 0.192968 Be\n0.000000 0.000000 0.482752 In\n0.499999 0.499999 0.818421 Pd\n",
"nsites": 4,
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"elements": [
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"In",
"Pd"
],
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"density": 7.261043890249474,
"density_atomic": 0.07310306168626078,
"volume": 54.71727049089891,
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"formula_full": "Be2 In1 Pd1",
"formula_reduced": "Be2InPd",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.1986094675000003,
"spacegroup": 99
},
{
"id": "jvasp-50465",
"created_at": "2022-09-04T14:36:13.480963Z",
"updated_at": "2022-09-04T14:36:13.480979Z",
"structure_string": "Zr2 Nb2 O8\n1.0\n-2.785551 5.278024 2.577078\n2.358486 -5.278024 2.542680\n2.785551 5.278024 -2.577078\nZr Nb O\n2 2 8\ndirect\n0.381918 0.750001 0.131918 Zr\n0.618082 0.250000 0.868082 Zr\n0.852245 0.750001 0.602246 Nb\n0.147754 0.250000 0.397755 Nb\n0.008828 0.717498 0.266629 O\n0.450869 0.217498 0.208670 O\n0.760697 0.806235 0.114305 O\n0.691930 0.306235 0.545537 O\n0.308070 0.693766 0.454463 O\n0.239303 0.193766 0.885695 O\n0.549131 0.782503 0.791331 O\n0.991172 0.282503 0.733372 O\n",
"nsites": 12,
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"elements": [
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"Nb",
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],
"chemical_system": "Nb-O-Zr",
"density": 5.931605644105624,
"density_atomic": 0.08637711265120265,
"volume": 138.92569028623257,
"volume_molar": 6.971917184032143,
"formula_full": "Zr2 Nb2 O8",
"formula_reduced": "ZrNbO4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "jvasp-86637",
"created_at": "2022-09-04T14:36:13.483533Z",
"updated_at": "2022-09-04T14:36:13.483557Z",
"structure_string": "Bi4 Mo2 O12\n1.0\n5.440711 0.000000 -0.000000\n0.000000 5.117386 -1.733105\n-0.000000 0.106461 8.736025\nBi Mo O\n4 2 12\ndirect\n0.518994 0.171770 0.343539 Bi\n0.481006 0.828230 0.656460 Bi\n0.018994 0.328230 0.656460 Bi\n0.981006 0.671771 0.343539 Bi\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 -0.000000 Mo\n0.926127 0.110803 0.221607 O\n0.250000 0.768674 0.037346 O\n0.750000 0.731327 0.962653 O\n0.426127 0.389197 0.778392 O\n0.750000 0.231327 0.962653 O\n0.250000 0.498174 0.496347 O\n0.250000 0.268673 0.037346 O\n0.750000 0.001826 0.503652 O\n0.573873 0.610803 0.221607 O\n0.073873 0.889198 0.778392 O\n0.750000 0.501826 0.503652 O\n0.250000 0.998175 0.496347 O\n",
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 8.293336888958923,
"density_atomic": 0.07369976107351127,
"volume": 244.23417033938597,
"volume_molar": 8.171180845475552,
"formula_full": "Bi4 Mo2 O12",
"formula_reduced": "Bi2MoO6",
"formula_anonymous": "AB2C6",
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{
"id": "jvasp-93407",
"created_at": "2022-09-04T14:36:13.487418Z",
"updated_at": "2022-09-04T14:36:13.487440Z",
"structure_string": "Rb2 Mn2 Sb2\n1.0\n4.726808 0.000000 0.000000\n0.000000 4.726808 -0.000000\n-0.000000 -0.000000 8.443872\nRb Mn Sb\n2 2 2\ndirect\n0.250000 0.250000 0.649507 Rb\n0.750000 0.750000 0.350493 Rb\n0.250000 0.750000 0.000000 Mn\n0.750000 0.250000 0.000000 Mn\n0.250000 0.250000 0.177449 Sb\n0.750000 0.750000 0.822551 Sb\n",
"nsites": 6,
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"elements": [
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],
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"volume": 188.65901604131244,
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"formula_full": "Rb2 Mn2 Sb2",
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"spacegroup": 129
},
{
"id": "jvasp-98856",
"created_at": "2022-09-04T14:36:13.490814Z",
"updated_at": "2022-09-04T14:36:13.490844Z",
"structure_string": "Mn2 Nb4 Zn4 O16\n1.0\n5.255548 0.027531 0.063106\n-0.008589 5.573771 -1.716366\n0.170201 -0.027661 9.817729\nMn Nb Zn O\n2 4 4 16\ndirect\n0.250000 0.376839 -0.000000 Mn\n0.750000 0.623161 -0.000000 Mn\n0.254289 0.945916 0.218754 Nb\n0.745711 0.054083 0.781246 Nb\n0.754289 0.272838 0.218754 Nb\n0.245711 0.727162 0.781246 Nb\n0.263777 0.119553 0.564455 Zn\n0.236223 0.555098 0.435545 Zn\n0.736223 0.880447 0.435545 Zn\n0.763777 0.444902 0.564455 Zn\n0.555666 0.729960 0.650563 O\n0.944334 0.079397 0.349437 O\n0.869582 0.551475 0.383449 O\n0.099992 0.192773 0.124370 O\n0.369581 0.831973 0.383449 O\n0.055666 0.920603 0.650563 O\n0.444334 0.270040 0.349437 O\n0.067385 0.675244 0.106332 O\n0.432615 0.568912 0.893668 O\n0.932615 0.324756 0.893668 O\n0.567385 0.431088 0.106332 O\n0.599992 0.931597 0.124370 O\n0.900008 0.807227 0.875630 O\n0.400008 0.068403 0.875630 O\n0.130418 0.448524 0.616551 O\n0.630419 0.168026 0.616551 O\n",
"nsites": 26,
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"formula_full": "Mn2 Nb4 Zn4 O16",
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{
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"created_at": "2022-09-04T14:36:13.491116Z",
"updated_at": "2022-09-04T14:36:13.491142Z",
"structure_string": "K1 Be2 Os1\n1.0\n3.088158 0.000000 0.000000\n0.000000 3.088158 -0.000000\n0.000000 -0.000000 7.511192\nK Be Os\n1 2 1\ndirect\n0.000000 0.000000 0.517208 K\n0.000000 -0.000000 -0.037547 Be\n0.500000 0.500000 0.149458 Be\n0.500000 0.500000 0.870881 Os\n",
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{
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"created_at": "2022-09-04T14:36:13.491561Z",
"updated_at": "2022-09-04T14:36:13.491577Z",
"structure_string": "Pd1 Br4 N2\n1.0\n-0.000000 0.000000 3.424193\n7.005452 0.000000 -0.000000\n-0.000000 7.005452 0.000000\nPd Br N\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.244526 0.244526 Br\n0.000000 0.755474 0.755474 Br\n0.000000 0.755474 0.244526 Br\n0.000000 0.244526 0.755474 Br\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 7,
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],
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"volume": 168.04692058505768,
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"formula_full": "Pd1 Br4 N2",
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"formula_anonymous": "AB2C4",
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"spacegroup": 123
},
{
"id": "jvasp-86694",
"created_at": "2022-09-04T14:36:13.503536Z",
"updated_at": "2022-09-04T14:36:13.503551Z",
"structure_string": "Nb2 Br10\n1.0\n6.503387 -0.005268 -0.099435\n-3.161757 5.921287 -2.290263\n0.002286 -0.002082 9.660430\nNb Br\n2 10\ndirect\n0.107668 0.222816 0.723861 Nb\n0.892333 0.777184 0.276139 Nb\n0.875420 0.385324 0.648070 Br\n0.249078 0.188102 0.454451 Br\n0.124580 0.614676 0.351930 Br\n0.541536 0.412071 0.164747 Br\n0.458465 0.587930 0.835253 Br\n0.688371 0.995979 0.251731 Br\n0.750923 0.811899 0.545549 Br\n0.076829 0.813419 0.060853 Br\n0.923172 0.186581 0.939147 Br\n0.311630 0.004021 0.748269 Br\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Br-Nb",
"density": 4.398367390821603,
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"volume": 371.8167077724146,
"volume_molar": 18.65943792604389,
"formula_full": "Nb2 Br10",
"formula_reduced": "NbBr5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.7898183208333329,
"spacegroup": 2
}
]
}