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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-volume&page=1207",
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"results": [
{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
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],
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"volume": 222.21252709988408,
"volume_molar": 5.3527804673232655,
"formula_full": "H12 Pb1 C8 O4",
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{
"id": "jvasp-43031",
"created_at": "2022-09-04T14:38:14.370609Z",
"updated_at": "2022-09-04T14:38:14.370650Z",
"structure_string": "Mn6 O2 F10\n1.0\n0.000000 6.944502 0.001359\n3.214771 0.000000 0.000000\n0.000000 -3.472679 -9.953817\nMn O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.825779 0.500000 0.651569 Mn\n0.500000 0.500000 -0.000000 Mn\n0.649004 0.000000 0.298049 Mn\n0.350995 0.000000 0.701952 Mn\n0.174221 0.500000 0.348431 Mn\n0.406905 0.500000 0.813682 O\n0.593094 0.500000 0.186318 O\n0.974179 0.000000 0.339578 F\n0.277183 0.500000 0.554464 F\n0.722816 0.500000 0.445536 F\n0.365440 0.000000 0.339654 F\n0.931427 0.500000 0.862965 F\n0.025821 0.000000 0.660422 F\n0.303605 0.000000 0.999946 F\n0.634559 0.000000 0.660346 F\n0.696395 0.000000 0.000054 F\n0.068572 0.500000 0.137035 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 4.1222179158159244,
"density_atomic": 0.08100677744123631,
"volume": 222.2036299747574,
"volume_molar": 7.434119650505246,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
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"spacegroup": 65
},
{
"id": "jvasp-22453",
"created_at": "2022-09-04T14:38:31.153167Z",
"updated_at": "2022-09-04T14:38:31.153194Z",
"structure_string": "Ir3 Se8\n1.0\n6.056862 -0.006231 -0.039707\n-0.039927 6.056734 -0.039707\n-0.006196 -0.006231 6.056989\nIr Se\n3 8\ndirect\n0.499999 0.000000 0.500000 Ir\n-0.000001 0.500000 0.500000 Ir\n0.500000 0.500000 -0.000000 Ir\n0.379560 0.115765 0.879052 Se\n0.115764 0.879051 0.379560 Se\n0.879051 0.379561 0.115764 Se\n0.373438 0.373439 0.373439 Se\n0.626560 0.626561 0.626561 Se\n0.120947 0.620439 0.884235 Se\n0.884234 0.120948 0.620439 Se\n0.620439 0.884234 0.120947 Se\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Ir-Se",
"density": 9.030272577595428,
"density_atomic": 0.04950607891419228,
"volume": 222.19493527382852,
"volume_molar": 12.164447057982587,
"formula_full": "Ir3 Se8",
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"formula_anonymous": "A3B8",
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"spacegroup": 148
},
{
"id": "jvasp-21829",
"created_at": "2022-09-04T14:37:32.783963Z",
"updated_at": "2022-09-04T14:37:32.783996Z",
"structure_string": "Li2 Ca2 Ga2 F12\n1.0\n2.557848 -4.430322 0.000000\n2.557848 4.430322 0.000000\n-0.000000 -0.000000 9.803389\nLi Ca Ga F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.985647 0.350947 0.639749 F\n0.350947 0.985647 0.139749 F\n0.365300 0.014354 0.639749 F\n0.365300 0.350947 0.860251 F\n0.649053 0.014354 0.860251 F\n0.634701 0.985647 0.360251 F\n0.350947 0.365300 0.360251 F\n0.014354 0.365300 0.139749 F\n0.014354 0.649053 0.360251 F\n0.985647 0.634701 0.860251 F\n0.649054 0.634700 0.639749 F\n0.634700 0.649054 0.139749 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ca",
"Ga",
"F"
],
"chemical_system": "Ca-F-Ga-Li",
"density": 3.4488273661479893,
"density_atomic": 0.08101328604608424,
"volume": 222.18577814212767,
"volume_molar": 7.4335223935668004,
"formula_full": "Li2 Ca2 Ga2 F12",
"formula_reduced": "LiCaGaF6",
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},
{
"id": "jvasp-44518",
"created_at": "2022-09-04T14:37:15.954640Z",
"updated_at": "2022-09-04T14:37:15.954665Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.036491 -0.017115 0.011216\n-2.481048 -4.525033 -0.014256\n-1.936933 0.041881 -9.735011\nLi Nb Fe O\n5 2 5 12\ndirect\n0.684148 0.855872 0.492311 Li\n0.813625 0.137046 0.011345 Li\n0.157268 0.845568 0.001959 Li\n0.303322 0.121366 0.493687 Li\n0.933902 0.845351 0.252858 Li\n0.267368 0.501032 0.247751 Nb\n0.742296 0.465304 0.745765 Nb\n0.446800 0.879782 0.749843 Fe\n0.004749 0.503671 0.492523 Fe\n0.587467 0.184396 0.247333 Fe\n0.049427 0.173737 0.752332 Fe\n0.494057 0.493171 0.025013 Fe\n0.031542 0.803688 0.622848 O\n0.180973 0.148684 0.128501 O\n0.984003 0.195023 0.378314 O\n0.360061 0.493896 0.626406 O\n0.126546 0.503808 0.878399 O\n0.541380 0.840165 0.132088 O\n0.286114 0.811734 0.374980 O\n0.705439 0.179733 0.599184 O\n0.468357 0.181970 0.879175 O\n0.891210 0.504529 0.127991 O\n0.650132 0.513838 0.374341 O\n0.789818 0.816642 0.865051 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 5.169921496673629,
"density_atomic": 0.10802045214576869,
"volume": 222.18014758550623,
"volume_molar": 5.5750005118228865,
"formula_full": "Li5 Nb2 Fe5 O12",
"formula_reduced": "Li5Nb2Fe5O12",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 3.1396682625,
"spacegroup": 1
},
{
"id": "jvasp-42326",
"created_at": "2022-09-04T14:35:54.008881Z",
"updated_at": "2022-09-04T14:35:54.008908Z",
"structure_string": "Fe7 O3 F9\n1.0\n-5.305610 0.189111 0.728933\n2.319332 4.734790 -1.641483\n1.242411 0.125093 -8.909056\nFe O F\n7 3 9\ndirect\n0.216843 0.350058 0.067956 Fe\n0.030833 0.384018 0.631464 Fe\n0.487091 0.136137 0.822813 Fe\n0.327635 0.137597 0.433744 Fe\n0.466554 0.904295 0.159243 Fe\n0.947440 0.627362 0.332507 Fe\n0.800231 0.910274 0.595826 Fe\n0.234400 0.008660 0.242782 O\n0.718886 0.275578 0.462002 O\n0.211243 0.124851 0.616301 O\n0.805317 0.519703 0.715704 F\n0.191307 0.469086 0.280827 F\n0.223967 0.771652 0.961841 F\n0.368018 0.732000 0.559204 F\n0.291612 0.359478 0.858481 F\n0.618437 0.603410 0.138889 F\n0.733926 0.977490 0.790508 F\n0.785998 0.205474 0.033617 F\n0.756675 0.866125 0.366247 F\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.558701469583747,
"density_atomic": 0.08552397090627907,
"volume": 222.1599371341286,
"volume_molar": 7.041465329760386,
"formula_full": "Fe7 O3 F9",
"formula_reduced": "Fe7(OF3)3",
"formula_anonymous": "A3B7C9",
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"spacegroup": 1
},
{
"id": "jvasp-32703",
"created_at": "2022-09-04T14:37:03.408599Z",
"updated_at": "2022-09-04T14:37:03.408609Z",
"structure_string": "Mn1 H10 S2 N4 O8\n1.0\n5.275259 0.012458 -1.356904\n-1.037394 5.705239 -0.268458\n-0.034000 -0.003009 7.386948\nMn H S N O\n1 10 2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.780773 0.451799 0.826810 H\n0.560982 0.216287 0.710435 H\n0.219228 0.548202 0.173191 H\n0.902971 0.711605 0.277199 H\n0.871151 0.066252 0.613479 H\n0.097029 0.288396 0.722802 H\n0.712867 0.407343 0.586725 H\n0.287134 0.592658 0.413276 H\n0.439019 0.783714 0.289566 H\n0.128850 0.933748 0.386522 H\n0.639241 0.252329 0.221438 S\n0.360760 0.747672 0.778563 S\n0.069295 0.819251 0.266403 N\n0.265429 0.673092 0.286685 N\n0.930706 0.180749 0.733598 N\n0.734572 0.326908 0.713315 N\n0.694887 0.467223 0.353249 O\n0.833280 0.275323 0.108763 O\n0.375727 0.232404 0.093581 O\n0.660475 0.044386 0.329889 O\n0.339526 0.955614 0.670112 O\n0.624274 0.767597 0.906420 O\n0.166721 0.724678 0.891238 O\n0.305114 0.532777 0.646752 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"H",
"S",
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"O"
],
"chemical_system": "H-Mn-N-O-S",
"density": 2.3409384563143583,
"density_atomic": 0.11253860429530375,
"volume": 222.1459929821011,
"volume_molar": 5.351177756032739,
"formula_full": "Mn1 H10 S2 N4 O8",
"formula_reduced": "MnH10S2(NO2)4",
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"spacegroup": 2
},
{
"id": "jvasp-4409",
"created_at": "2022-09-04T14:38:07.566797Z",
"updated_at": "2022-09-04T14:38:07.566825Z",
"structure_string": "Fe2 P2 Se6\n1.0\n5.674615 -0.007396 4.884812\n2.236005 5.215513 4.884813\n-0.011236 -0.007398 7.487491\nFe P Se\n2 2 6\ndirect\n0.831385 0.831384 0.831385 Fe\n0.164923 0.164922 0.164923 Fe\n0.554911 0.554910 0.554911 P\n0.441384 0.441383 0.441384 P\n0.414371 0.763076 0.067200 Se\n0.067199 0.414370 0.763078 Se\n0.763078 0.067199 0.414371 Se\n0.581921 0.233230 0.929098 Se\n0.929098 0.581920 0.233231 Se\n0.233231 0.929097 0.581922 Se\n",
"nsites": 10,
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],
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"density": 4.839534985612407,
"density_atomic": 0.04501772068311797,
"volume": 222.13474712303872,
"volume_molar": 13.377267148619442,
"formula_full": "Fe2 P2 Se6",
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"spacegroup": 148
},
{
"id": "jvasp-66229",
"created_at": "2022-09-04T14:36:10.852670Z",
"updated_at": "2022-09-04T14:36:10.852698Z",
"structure_string": "Ba4 Fe1 Ni1\n1.0\n0.000000 4.806787 4.806787\n4.806787 0.000000 4.806787\n4.806787 4.806787 -0.000000\nBa Fe Ni\n4 1 1\ndirect\n0.124930 0.625024 0.625024 Ba\n0.625024 0.625024 0.625024 Ba\n0.625024 0.124930 0.625024 Ba\n0.625024 0.625024 0.124930 Ba\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
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],
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"volume": 222.12356213029136,
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"formula_full": "Ba4 Fe1 Ni1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.8704536299999999,
"spacegroup": 216
},
{
"id": "jvasp-66412",
"created_at": "2022-09-04T14:35:48.466020Z",
"updated_at": "2022-09-04T14:35:48.466046Z",
"structure_string": "Ba4 Os1 Pb1\n1.0\n0.000000 4.806487 4.806487\n4.806487 -0.000000 4.806487\n4.806487 4.806487 -0.000000\nBa Os Pb\n4 1 1\ndirect\n0.126723 0.624426 0.624426 Ba\n0.624426 0.624426 0.624426 Ba\n0.624426 0.126723 0.624426 Ba\n0.624426 0.624426 0.126723 Ba\n0.250000 0.250000 0.250000 Os\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 6,
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],
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"volume": 222.08197536362823,
"volume_molar": 22.290148598310356,
"formula_full": "Ba4 Os1 Pb1",
"formula_reduced": "Ba4OsPb",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-44385",
"created_at": "2022-09-04T14:38:15.361581Z",
"updated_at": "2022-09-04T14:38:15.361619Z",
"structure_string": "Li3 Co1 N6 O12\n1.0\n6.219498 -0.240887 -0.187916\n1.772131 5.966552 -0.187916\n1.772131 1.269658 5.832925\nLi Co N O\n3 1 6 12\ndirect\n0.266852 0.266852 0.266852 Li\n0.500000 0.500000 0.500000 Li\n0.733149 0.733148 0.733148 Li\n0.000000 0.000000 0.000000 Co\n0.206229 0.206229 0.833210 N\n0.206229 0.833209 0.206229 N\n0.166790 0.793771 0.793771 N\n0.833210 0.206229 0.206229 N\n0.793771 0.166790 0.793771 N\n0.793771 0.793770 0.166790 N\n0.935275 0.296520 0.296519 O\n0.703480 0.064725 0.703480 O\n0.703481 0.703480 0.064724 O\n0.378176 0.750632 0.750632 O\n0.621824 0.249367 0.249367 O\n0.249367 0.249367 0.621824 O\n0.296520 0.935275 0.296519 O\n0.064725 0.703480 0.703480 O\n0.249368 0.621824 0.249367 O\n0.750633 0.750632 0.378176 O\n0.296520 0.296520 0.935275 O\n0.750633 0.378176 0.750632 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Co-Li-N-O",
"density": 2.660406891986575,
"density_atomic": 0.0990669728840377,
"volume": 222.07199190139767,
"volume_molar": 6.07885815492635,
"formula_full": "Li3 Co1 N6 O12",
"formula_reduced": "Li3Co(NO2)6",
"formula_anonymous": "AB3C6D12",
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"spacegroup": 166
},
{
"id": "jvasp-16419",
"created_at": "2022-09-04T14:38:19.870424Z",
"updated_at": "2022-09-04T14:38:19.870444Z",
"structure_string": "Lu6 Fe1 Sb2\n1.0\n3.984916 -6.902078 -0.000000\n3.984916 6.902078 -0.000000\n-0.000000 0.000000 4.036737\nLu Fe Sb\n6 1 2\ndirect\n0.232836 0.232836 0.000000 Lu\n0.767165 0.000000 0.000000 Lu\n0.000000 0.767165 0.000000 Lu\n0.000000 0.389000 0.500000 Lu\n0.389000 0.000000 0.500000 Lu\n0.611001 0.611001 0.500000 Lu\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666668 0.000000 Sb\n0.666668 0.333333 0.000000 Sb\n",
"nsites": 9,
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"elements": [
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],
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"density": 10.08916727208073,
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"volume": 222.054452111932,
"volume_molar": 14.858257411141487,
"formula_full": "Lu6 Fe1 Sb2",
"formula_reduced": "Lu6FeSb2",
"formula_anonymous": "AB2C6",
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"spacegroup": 189
}
]
}