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{
"id": "jvasp-102265",
"created_at": "2022-09-04T14:36:44.475207Z",
"updated_at": "2022-09-04T14:36:44.475217Z",
"structure_string": "K1 Rb2 Sc1 Cl6\n1.0\n6.585047 -0.000000 3.801879\n2.195016 6.208442 3.801879\n-0.000000 -0.000000 7.603757\nK Rb Sc Cl\n1 2 1 6\ndirect\n0.500001 0.500000 0.500000 K\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.769599 0.230402 0.230402 Cl\n0.230402 0.230402 0.769599 Cl\n0.230402 0.769598 0.769599 Cl\n0.230402 0.769598 0.230402 Cl\n0.769599 0.230402 0.769599 Cl\n0.769599 0.769598 0.230402 Cl\n",
"nsites": 10,
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{
"id": "jvasp-101917",
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"updated_at": "2022-09-04T14:36:44.244435Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n3.853920 -0.142091 -0.218260\n-1.699537 4.401783 0.151843\n0.373838 0.213919 12.141012\nZn H C O\n1 12 8 4\ndirect\n0.121654 0.099280 0.830724 Zn\n0.399121 0.442282 0.499909 H\n0.627706 0.325935 0.112396 H\n0.182868 0.290270 0.064787 H\n0.502161 0.398338 0.304386 H\n0.037709 0.340736 0.265231 H\n0.594036 0.921417 0.377628 H\n0.922703 0.366104 0.472391 H\n0.754964 0.867061 0.178140 H\n0.291544 0.812670 0.137067 H\n0.468378 0.973221 0.575022 H\n-0.021771 0.845375 0.565078 H\n0.116760 0.842450 0.346473 H\n0.642667 0.595677 0.970292 C\n0.469419 0.463201 0.080683 C\n0.467650 0.689394 0.166829 C\n0.323240 0.522288 0.277120 C\n0.203607 0.555756 0.479672 C\n0.207247 0.761438 0.574148 C\n0.178761 0.611514 0.688082 C\n0.313140 0.731093 0.369080 C\n0.599094 0.413175 0.891997 O\n0.278990 0.781079 0.771347 O\n0.065404 0.317439 0.694706 O\n0.840377 0.885733 0.962260 O\n",
"nsites": 25,
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],
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"volume_molar": 4.898046034373605,
"formula_full": "Zn1 H12 C8 O4",
"formula_reduced": "ZnH12(C2O)4",
"formula_anonymous": "AB4C8D12",
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"spacegroup": 1
},
{
"id": "jvasp-103164",
"created_at": "2022-09-04T14:36:43.966797Z",
"updated_at": "2022-09-04T14:36:43.966807Z",
"structure_string": "K2 Li1 Nd1 Br6\n1.0\n6.738607 -0.000000 3.890536\n2.246203 6.353219 3.890536\n-0.000000 -0.000000 7.781072\nK Li Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.741058 0.258942 0.258943 Br\n0.258942 0.258942 0.741058 Br\n0.258942 0.741058 0.741058 Br\n0.258942 0.741058 0.258943 Br\n0.741058 0.258942 0.741058 Br\n0.741058 0.741058 0.258943 Br\n",
"nsites": 10,
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"elements": [
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"Nd",
"Br"
],
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"density": 3.533227673767794,
"density_atomic": 0.030019026985627754,
"volume": 333.12205638069855,
"volume_molar": 20.06107913785223,
"formula_full": "K2 Li1 Nd1 Br6",
"formula_reduced": "K2LiNdBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 2.1880525838315386,
"density_atomic": 0.13065382901536843,
"volume": 237.26820892752832,
"volume_molar": 4.609234038821498,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.526114637096774,
"spacegroup": 1
},
{
"id": "jvasp-106671",
"created_at": "2022-09-04T14:36:44.483277Z",
"updated_at": "2022-09-04T14:36:44.483304Z",
"structure_string": "Ba2 Pu1 Zn1 O6\n1.0\n5.147008 -0.000000 2.971626\n1.715669 4.852645 2.971626\n-0.000000 -0.000000 5.943252\nBa Pu Zn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750001 0.750000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Zn\n0.746977 0.253024 0.253024 O\n0.253023 0.746977 0.746977 O\n0.253023 0.746977 0.253024 O\n0.746977 0.253024 0.746977 O\n0.253024 0.253024 0.746976 O\n0.746977 0.746977 0.253024 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Pu",
"Zn",
"O"
],
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"density": 7.607438247669375,
"density_atomic": 0.0673662682499569,
"volume": 148.4422435705632,
"volume_molar": 8.939400855121367,
"formula_full": "Ba2 Pu1 Zn1 O6",
"formula_reduced": "Ba2PuZnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.150557334,
"spacegroup": 225
},
{
"id": "jvasp-103159",
"created_at": "2022-09-04T14:36:43.752479Z",
"updated_at": "2022-09-04T14:36:43.752506Z",
"structure_string": "Na2 Ag1 As1 F6\n1.0\n5.375443 0.000000 3.103514\n1.791814 5.068017 3.103514\n0.000000 0.000000 6.207027\nNa Ag As F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.499999 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.766817 0.233183 0.233182 F\n0.233182 0.233183 0.766818 F\n0.233182 0.766818 0.766818 F\n0.233182 0.766818 0.233182 F\n0.766817 0.233183 0.766818 F\n0.766816 0.766818 0.233182 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-As-F-Na",
"density": 3.3659136176359157,
"density_atomic": 0.0591376471114273,
"volume": 169.0970217526236,
"volume_molar": 10.183260670910812,
"formula_full": "Na2 Ag1 As1 F6",
"formula_reduced": "Na2AgAsF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100869",
"created_at": "2022-09-04T14:36:43.658227Z",
"updated_at": "2022-09-04T14:36:43.658246Z",
"structure_string": "Rb2 Tm1 Ag1 Cl6\n1.0\n6.452356 -0.000000 3.725270\n2.150785 6.083340 3.725270\n-0.000000 -0.000000 7.450539\nRb Tm Ag Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tm\n0.500001 0.500000 0.500000 Ag\n0.755176 0.244824 0.244824 Cl\n0.244825 0.244824 0.755176 Cl\n0.244825 0.755176 0.755176 Cl\n0.244825 0.755176 0.244824 Cl\n0.755176 0.244824 0.755176 Cl\n0.755177 0.755176 0.244824 Cl\n",
"nsites": 10,
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],
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"density": 3.7501176311776856,
"density_atomic": 0.03419415662416978,
"volume": 292.4476281111611,
"volume_molar": 17.61160781413545,
"formula_full": "Rb2 Tm1 Ag1 Cl6",
"formula_reduced": "Rb2TmAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-104833",
"created_at": "2022-09-04T14:36:43.847964Z",
"updated_at": "2022-09-04T14:36:43.847981Z",
"structure_string": "Cr1 Cu3 Hg1 Se4\n1.0\n5.919983 0.000000 0.000000\n0.000000 5.919983 0.000000\n-0.000000 -0.000000 5.919983\nCr Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.226074 0.226074 0.226074 Se\n0.773926 0.773926 0.226074 Se\n0.226074 0.773926 0.773926 Se\n0.773926 0.226074 0.773926 Se\n",
"nsites": 9,
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"Hg",
"Se"
],
"chemical_system": "Cr-Cu-Hg-Se",
"density": 6.075278208494171,
"density_atomic": 0.04337915926510071,
"volume": 207.47290063873268,
"volume_molar": 13.882566794799358,
"formula_full": "Cr1 Cu3 Hg1 Se4",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "jvasp-32441",
"created_at": "2022-09-04T14:36:39.470788Z",
"updated_at": "2022-09-04T14:36:39.470809Z",
"structure_string": "Sb1 S2 N1 Cl6\n1.0\n6.087097 -0.000000 3.512825\n2.590431 5.991066 2.541585\n0.014937 -0.016331 7.004453\nSb S N Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.688623 0.311377 S\n0.500000 0.311378 0.688622 S\n0.500000 0.500000 0.499999 N\n0.937313 0.815257 0.815255 Cl\n-0.000000 0.696008 0.303992 Cl\n0.567826 0.184744 0.184744 Cl\n0.000000 0.303993 0.696007 Cl\n0.062688 0.184744 0.184744 Cl\n0.432175 0.815257 0.815255 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.039180426726321695,
"volume": 255.2294815431892,
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"formula_anonymous": "ABC2D6",
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"spacegroup": 71
},
{
"id": "jvasp-48146",
"created_at": "2022-09-04T14:36:44.535109Z",
"updated_at": "2022-09-04T14:36:44.535118Z",
"structure_string": "Li3 Fe2 C4 O12\n1.0\n5.371671 -0.120639 -0.131608\n-2.547158 -5.446504 0.127012\n-2.221506 0.514100 -7.983189\nLi Fe C O\n3 2 4 12\ndirect\n0.445081 0.893298 0.342290 Li\n0.171499 -0.036709 0.677010 Li\n0.250567 0.488941 0.844215 Li\n0.672530 0.487568 0.486417 Fe\n0.881722 0.037226 0.011279 Fe\n0.356500 0.429964 0.208049 C\n0.930487 0.903601 0.302159 C\n0.721286 0.109291 0.699260 C\n0.735513 0.611547 0.790599 C\n0.973978 0.122371 0.757356 O\n0.564571 0.064172 0.802890 O\n0.955919 0.617092 0.747585 O\n0.627414 0.141944 0.544470 O\n0.313428 0.518917 0.334648 O\n0.581545 0.392412 0.235986 O\n0.716707 0.943979 0.218994 O\n0.130204 0.946235 0.232052 O\n0.499381 0.530138 0.676170 O\n0.175981 0.377727 0.063344 O\n0.941784 0.824985 0.451504 O\n0.739612 0.684984 0.933981 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 2.605159991876725,
"density_atomic": 0.08843448713947626,
"volume": 237.46392023373664,
"volume_molar": 6.809719776518925,
"formula_full": "Li3 Fe2 C4 O12",
"formula_reduced": "Li3Fe2(CO3)4",
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},
{
"id": "jvasp-100886",
"created_at": "2022-09-04T14:36:39.924338Z",
"updated_at": "2022-09-04T14:36:39.924359Z",
"structure_string": "Rb2 Y1 Cu1 F6\n1.0\n5.390046 -0.000000 3.111944\n1.796682 5.081784 3.111944\n-0.000000 -0.000000 6.223889\nRb Y Cu F\n2 1 1 6\ndirect\n0.750001 0.749999 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Y\n0.000000 0.000000 0.000000 Cu\n0.745927 0.254073 0.254072 F\n0.254073 0.254073 0.745927 F\n0.254073 0.745926 0.745926 F\n0.254073 0.745926 0.254073 F\n0.745927 0.254073 0.745926 F\n0.745927 0.745926 0.254072 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.260252992815189,
"density_atomic": 0.058658302148979526,
"volume": 170.47885181882936,
"volume_molar": 10.266476422561723,
"formula_full": "Rb2 Y1 Cu1 F6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-103867",
"created_at": "2022-09-04T14:36:43.818300Z",
"updated_at": "2022-09-04T14:36:43.818317Z",
"structure_string": "Sn1 H24 C13 O4\n1.0\n4.901474 -0.021617 -0.528824\n-0.650597 6.813488 -2.101729\n-0.021207 -0.200466 11.070327\nSn H C O\n1 24 13 4\ndirect\n0.417155 0.594667 0.888376 Sn\n0.968391 0.806127 0.539257 H\n0.309699 0.539322 0.635295 H\n0.173618 0.763429 0.724450 H\n0.475477 0.685977 0.144143 H\n0.121630 0.602999 0.079237 H\n0.884413 0.866861 0.398214 H\n0.999245 0.525169 0.705517 H\n0.524252 0.079229 0.515982 H\n0.874183 0.166936 0.574524 H\n0.875544 0.037167 0.750678 H\n0.538103 0.910204 0.693064 H\n0.367469 0.425476 0.071372 H\n0.006656 0.181766 0.366616 H\n0.705045 0.095811 0.255569 H\n0.419750 0.710681 0.511901 H\n0.439122 0.690946 0.351379 H\n0.014073 0.510577 0.330296 H\n0.147383 0.992034 0.163694 H\n0.711472 0.428721 0.220663 H\n0.086382 0.116550 0.972431 H\n0.826200 0.259332 0.042080 H\n0.764246 0.468211 0.506036 H\n0.464867 0.367793 0.396206 H\n0.258259 0.242292 0.193923 H\n0.560436 0.683184 0.439208 C\n0.648440 0.474773 0.416642 C\n0.822780 0.410623 0.307428 C\n0.930856 0.127066 0.037199 C\n0.073837 0.136387 0.170695 C\n0.895321 0.197606 0.278852 C\n0.725339 0.948423 0.982487 C\n0.715140 0.046132 0.563987 C\n0.799792 0.848429 0.482384 C\n0.547997 0.220890 0.772038 C\n0.197882 0.609066 0.715050 C\n0.334874 0.574125 0.069345 C\n0.673702 0.040921 0.699356 C\n0.709878 0.385333 0.822979 O\n0.814412 0.775604 0.938932 O\n0.469803 0.957884 0.979684 O\n0.295643 0.221102 0.780586 O\n",
"nsites": 42,
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"elements": [
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],
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"volume": 367.3389741106339,
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"formula_full": "Sn1 H24 C13 O4",
"formula_reduced": "SnH24C13O4",
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}
]
}