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{
"id": "jvasp-119163",
"created_at": "2022-09-04T14:38:51.770319Z",
"updated_at": "2022-09-04T14:38:51.770346Z",
"structure_string": "Na2 Ca2 Ga2 Si4 O14\n1.0\n7.745355 -0.000000 0.000000\n0.000000 5.069019 0.130716\n0.000000 -0.014432 7.775180\nNa Ca Ga Si O\n2 2 2 4 14\ndirect\n0.661972 0.494153 0.930045 Na\n0.161972 0.505847 0.069956 Na\n0.343322 0.491175 0.595134 Ca\n0.843322 0.508826 0.404866 Ca\n0.499653 0.000942 0.253704 Ga\n-0.000347 0.999058 0.746297 Ga\n0.859646 0.047949 0.112351 Si\n0.359646 0.952051 0.887650 Si\n0.141740 0.057914 0.393677 Si\n0.641739 0.942087 0.606324 Si\n0.828099 0.796731 0.647759 O\n0.328099 0.203269 0.352241 O\n0.184750 0.795870 0.819323 O\n0.684750 0.204131 0.180677 O\n0.902198 0.182362 0.922728 O\n0.402198 0.817639 0.077273 O\n0.352195 0.266230 0.870360 O\n0.573839 0.779145 0.434446 O\n0.642037 0.255867 0.583761 O\n0.142038 0.744133 0.416239 O\n0.510544 0.823178 0.758972 O\n0.852195 0.733771 0.129641 O\n0.073839 0.220855 0.565554 O\n0.010545 0.176823 0.241028 O\n",
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"formula_full": "Na2 Ca2 Ga2 Si4 O14",
"formula_reduced": "NaCaGaSi2O7",
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{
"id": "jvasp-119173",
"created_at": "2022-09-04T14:38:52.728927Z",
"updated_at": "2022-09-04T14:38:52.728937Z",
"structure_string": "Li2 La3 Nd1 Sb2 O12\n1.0\n5.614473 0.000700 -0.041853\n-0.015657 5.790295 -0.000422\n-0.006631 0.000254 7.976423\nLi La Nd Sb O\n2 3 1 2 12\ndirect\n0.502926 0.999391 0.497760 Li\n0.997613 0.497054 0.002012 Li\n0.512494 0.551436 0.749359 La\n0.988882 0.049080 0.749735 La\n0.487119 0.448802 0.251373 La\n0.015125 0.942111 0.247590 Nd\n0.998140 0.498954 0.498427 Sb\n0.501873 0.001012 0.001859 Sb\n0.305709 0.717554 0.053363 O\n0.807073 0.785374 0.549261 O\n0.789805 0.806684 0.955636 O\n0.284368 0.697539 0.451905 O\n0.212238 0.192678 0.050469 O\n0.409587 0.972042 0.758428 O\n0.602126 0.029789 0.243270 O\n0.091649 0.470512 0.741635 O\n0.186457 0.211618 0.446707 O\n0.907335 0.533446 0.255988 O\n0.708007 0.306924 0.545508 O\n0.691465 0.288002 0.949717 O\n",
"nsites": 20,
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"density_atomic": 0.07712846250654753,
"volume": 259.30764532356875,
"volume_molar": 7.807935701413434,
"formula_full": "Li2 La3 Nd1 Sb2 O12",
"formula_reduced": "Li2La3Nd(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
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"spacegroup": 1
},
{
"id": "jvasp-120417",
"created_at": "2022-09-04T14:38:51.961908Z",
"updated_at": "2022-09-04T14:38:51.961942Z",
"structure_string": "Ca1 Nb2 Cu1 Br1 O7\n1.0\n3.933525 0.000000 0.000000\n0.000000 3.933525 0.000000\n-0.000000 -0.000000 11.552651\nCa Nb Cu Br O\n1 2 1 1 7\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.499999 0.815936 Nb\n0.499999 0.499999 0.184064 Nb\n0.499999 0.499999 0.500000 Cu\n0.000000 0.000000 0.500000 Br\n-0.000000 0.499999 0.152214 O\n0.499999 -0.000000 0.152214 O\n0.499999 0.499999 0.344749 O\n0.499999 -0.000000 0.847786 O\n-0.000000 0.499999 0.847786 O\n0.499999 0.499999 0.655251 O\n0.499999 0.499999 -0.000000 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Br-Ca-Cu-Nb-O",
"density": 4.471492062319022,
"density_atomic": 0.06713295482681866,
"volume": 178.74976650374057,
"volume_molar": 8.970468789188825,
"formula_full": "Ca1 Nb2 Cu1 Br1 O7",
"formula_reduced": "CaNb2CuBrO7",
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"spacegroup": 123
},
{
"id": "jvasp-116481",
"created_at": "2022-09-04T14:38:51.016990Z",
"updated_at": "2022-09-04T14:38:51.017011Z",
"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n10.213231 0.017539 2.568568\n9.382160 4.035527 2.568568\n-0.433244 -0.089611 8.961030\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.519719 0.519720 0.793517 Rb\n0.031245 0.031245 0.314972 Hg\n0.856530 0.856532 0.192170 Hg\n0.205300 0.205301 0.448228 Hg\n0.694843 0.694845 0.024360 N\n0.249815 0.249816 0.165670 Cl\n0.803991 0.803993 0.464673 Cl\n0.158918 0.158918 0.720181 Cl\n0.875570 0.875572 0.909652 Cl\n0.614713 0.614715 0.408804 Cl\n0.091552 0.091552 0.054193 Cl\n0.446462 0.446463 0.183539 Cl\n0.961909 0.961911 0.560692 Cl\n0.317881 0.317882 0.813079 O\n0.721842 0.721844 0.902673 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.532725446154264,
"density_atomic": 0.04026588917640671,
"volume": 372.52374917847493,
"volume_molar": 14.955936359971403,
"formula_full": "Rb1 Hg3 N1 Cl8 O2",
"formula_reduced": "RbHg3N(Cl4O)2",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 8
},
{
"id": "jvasp-119494",
"created_at": "2022-09-04T14:38:51.524012Z",
"updated_at": "2022-09-04T14:38:51.524034Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n5.329562 0.010721 -2.959745\n-1.498484 4.753161 -3.510902\n-0.032176 -0.010721 6.096169\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379459 0.379458 0.000000 Li\n0.132460 0.632460 0.500000 Cu\n0.749838 0.026299 0.276461 Ru\n0.749838 0.473377 0.723540 Ru\n0.752175 0.999191 0.752985 Rh\n0.246207 0.999191 0.247016 Rh\n0.988218 0.767327 0.220891 O\n0.546437 0.767328 0.779111 O\n0.977764 0.735785 0.758023 O\n0.977764 0.219742 0.241979 O\n0.476760 0.230258 0.246502 O\n0.983757 0.230258 0.753499 O\n0.519660 0.253983 0.734323 O\n0.519661 0.785337 0.265678 O\n",
"nsites": 14,
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"elements": [
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"Rh",
"O"
],
"chemical_system": "Cu-Li-O-Rh-Ru",
"density": 6.546306854538033,
"density_atomic": 0.09101067337627025,
"volume": 153.82811137018027,
"volume_molar": 6.616960996544158,
"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
"formula_reduced": "LiCuRu2(RhO4)2",
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"spacegroup": 44
},
{
"id": "jvasp-119629",
"created_at": "2022-09-04T14:38:52.162328Z",
"updated_at": "2022-09-04T14:38:52.162346Z",
"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
"nsites": 28,
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],
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"volume": 467.2948833705215,
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"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
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},
{
"id": "jvasp-119636",
"created_at": "2022-09-04T14:38:51.758653Z",
"updated_at": "2022-09-04T14:38:51.758673Z",
"structure_string": "Rb2 Mn1 Fe1 C6 N6\n1.0\n6.112812 -0.000000 3.529233\n2.037604 5.763214 3.529233\n-0.000000 -0.000000 7.058467\nRb Mn Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750000 Rb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.811517 0.188482 0.188482 C\n0.188482 0.811517 0.811518 C\n0.188482 0.811517 0.188483 C\n0.811517 0.188482 0.811517 C\n0.188483 0.188482 0.811518 C\n0.811517 0.811517 0.188482 C\n0.693532 0.306468 0.306468 N\n0.306468 0.693532 0.693532 N\n0.306468 0.693532 0.306468 N\n0.693532 0.306468 0.693532 N\n0.306468 0.306468 0.693532 N\n0.693532 0.693532 0.306468 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "C-Fe-Mn-N-Rb",
"density": 2.923691469401299,
"density_atomic": 0.064343370773936,
"volume": 248.6658657690534,
"volume_molar": 9.359380286678157,
"formula_full": "Rb2 Mn1 Fe1 C6 N6",
"formula_reduced": "Rb2MnFe(CN)6",
"formula_anonymous": "ABC2D6E6",
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},
{
"id": "jvasp-119103",
"created_at": "2022-09-04T14:38:51.040646Z",
"updated_at": "2022-09-04T14:38:51.040679Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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],
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"formula_full": "Fe2 P2 H6 C2 O14",
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},
{
"id": "jvasp-119663",
"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 197.2742525565371,
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"formula_full": "Ca1 Mn2 Cu3 Ru2 O12",
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},
{
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"created_at": "2022-09-04T14:38:48.847509Z",
"updated_at": "2022-09-04T14:38:48.847526Z",
"structure_string": "Na2 V2 H4 I4 O18\n1.0\n5.120652 0.000000 0.000000\n-0.000000 8.400385 3.231343\n-0.000000 0.080014 9.081694\nNa V H I O\n2 2 4 4 18\ndirect\n0.745293 0.038879 0.181373 Na\n0.245293 0.961120 0.818626 Na\n0.723376 0.726881 0.118213 V\n0.223377 0.273118 0.881786 V\n0.038239 0.117330 0.421021 H\n0.538238 0.882669 0.578978 H\n0.221054 0.030781 0.337003 H\n0.721054 0.969218 0.662996 H\n0.806333 0.325389 0.559933 I\n0.306333 0.674610 0.440067 I\n0.887435 0.624742 0.811034 I\n0.387435 0.375257 0.188965 I\n0.444174 0.218160 0.776122 O\n0.944174 0.781839 0.223877 O\n0.038598 0.116213 0.967526 O\n0.538598 0.883786 0.032473 O\n0.981467 0.393757 0.713528 O\n0.481467 0.606242 0.286472 O\n0.941953 0.122609 0.618179 O\n0.441953 0.877390 0.381820 O\n0.652607 0.523053 0.077477 O\n0.548515 0.572380 0.591726 O\n0.091485 0.750499 0.649047 O\n0.591485 0.249500 0.350952 O\n0.152607 0.476946 0.922522 O\n0.088889 0.118331 0.315199 O\n0.959709 0.744399 0.939271 O\n0.459709 0.255600 0.060728 O\n0.048516 0.427619 0.408273 O\n0.588889 0.881668 0.684801 O\n",
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],
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"volume_molar": 7.815317079720073,
"formula_full": "Na2 V2 H4 I4 O18",
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},
{
"id": "jvasp-122140",
"created_at": "2022-09-04T14:38:55.255851Z",
"updated_at": "2022-09-04T14:38:55.255886Z",
"structure_string": "Ba2 Er1 Zn2 Cu1 O7\n1.0\n3.878631 0.000000 0.000000\n0.000000 3.983778 0.000000\n-0.000000 -0.000000 11.533928\nBa Er Zn Cu O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.180485 Ba\n0.500000 0.500000 0.819515 Ba\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.343687 Zn\n0.000000 0.000000 0.656313 Zn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.380438 O\n0.500000 0.000000 0.619562 O\n-0.000000 0.500000 0.379187 O\n-0.000000 0.500000 0.620813 O\n0.000000 0.000000 0.163055 O\n0.000000 0.000000 0.836946 O\n-0.000000 0.500000 -0.000000 O\n",
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],
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"density_atomic": 0.07294449519017075,
"volume": 178.21769780033716,
"volume_molar": 8.255785092898254,
"formula_full": "Ba2 Er1 Zn2 Cu1 O7",
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"formula_anonymous": "ABC2D2E7",
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"spacegroup": 47
},
{
"id": "jvasp-122138",
"created_at": "2022-09-04T14:38:55.563725Z",
"updated_at": "2022-09-04T14:38:55.563754Z",
"structure_string": "Ba2 La1 Co1 Cu2 O7\n1.0\n3.941585 -0.000000 0.000000\n0.000000 3.944926 0.000000\n0.000000 -0.000000 11.817674\nBa La Co Cu O\n2 1 1 2 7\ndirect\n0.499999 0.500000 0.183315 Ba\n0.499999 0.500000 0.816685 Ba\n0.499999 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.353358 Cu\n0.000000 0.000000 0.646642 Cu\n0.499999 0.000000 0.365415 O\n0.499999 0.000000 0.634584 O\n0.000000 0.000000 0.150248 O\n0.000000 0.000000 0.849752 O\n-0.000000 0.500000 0.366970 O\n-0.000000 0.500000 0.633029 O\n-0.000000 0.500000 -0.000000 O\n",
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-La-O",
"density": 6.43030172280424,
"density_atomic": 0.07074595106063493,
"volume": 183.75609918450263,
"volume_molar": 8.51234688305843,
"formula_full": "Ba2 La1 Co1 Cu2 O7",
"formula_reduced": "Ba2LaCoCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy_above_hull": null,
"spacegroup": 47
}
]
}