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"results": [
{
"id": "jvasp-101980",
"created_at": "2022-09-04T14:37:00.428186Z",
"updated_at": "2022-09-04T14:37:00.428217Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290900 0.112344 0.392515\n1.449612 7.644517 1.746538\n0.030209 0.037943 10.788385\nH Pb C O\n16 2 12 8\ndirect\n0.321115 0.837530 0.317204 H\n0.871772 0.127373 0.699498 H\n0.869499 0.625721 0.700306 H\n0.779177 0.360064 0.660422 H\n0.781863 0.858467 0.660466 H\n0.296699 0.857749 0.550032 H\n0.369112 0.125333 0.593674 H\n0.367581 0.626044 0.593398 H\n0.295818 0.357048 0.550089 H\n0.822952 0.837199 0.424144 H\n0.894955 0.106207 0.467435 H\n0.893843 0.605495 0.467519 H\n0.411555 0.103162 0.357130 H\n0.408610 0.604786 0.357104 H\n0.318996 0.335845 0.318012 H\n0.821620 0.337922 0.423837 H\n0.093020 0.481858 0.009030 Pb\n0.097651 0.981384 0.008520 Pb\n0.674500 0.242469 0.681758 C\n0.467916 0.248828 0.802829 C\n0.466331 0.750473 0.802410 C\n0.487214 0.238108 0.568686 C\n0.487027 0.738315 0.568632 C\n0.674321 0.741868 0.681909 C\n0.724270 0.712639 0.215155 C\n0.703510 0.724926 0.448913 C\n0.516261 0.220749 0.335770 C\n0.516233 0.721357 0.335636 C\n0.722832 0.214315 0.214703 C\n0.703543 0.225137 0.448834 C\n0.550717 0.636152 0.905365 O\n0.979171 0.595435 0.217797 O\n0.980056 0.098964 0.216234 O\n0.639983 0.826896 0.112159 O\n0.635066 0.329035 0.112285 O\n0.211366 0.867623 0.799827 O\n0.210746 0.364209 0.801341 O\n0.555629 0.133986 0.905196 O\n",
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"formula_full": "H16 Pb2 C12 O8",
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},
{
"id": "jvasp-19380",
"created_at": "2022-09-04T14:38:31.903219Z",
"updated_at": "2022-09-04T14:38:31.903252Z",
"structure_string": "Zn4 Ni4 O12\n1.0\n4.963038 0.000000 0.000000\n-0.000000 5.117766 0.000000\n0.000000 0.000000 7.289187\nZn Ni O\n4 4 12\ndirect\n0.982879 0.055670 0.250000 Zn\n0.482879 0.444330 0.750000 Zn\n0.517122 0.555670 0.250000 Zn\n0.017121 0.944331 0.750000 Zn\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.193061 0.198511 0.929448 O\n0.693061 0.301490 0.070553 O\n0.306939 0.698511 0.929448 O\n0.806939 0.801490 0.070553 O\n0.193061 0.198511 0.570553 O\n0.371685 0.937384 0.250000 O\n0.128315 0.437384 0.250000 O\n0.628315 0.062616 0.750000 O\n0.306939 0.698511 0.570553 O\n0.871685 0.562617 0.750000 O\n0.693061 0.301490 0.429447 O\n0.806939 0.801490 0.429447 O\n",
"nsites": 20,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.174252071375487,
"density_atomic": 0.1080246526577889,
"volume": 185.14292347097808,
"volume_molar": 5.574783729300688,
"formula_full": "Zn4 Ni4 O12",
"formula_reduced": "ZnNiO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-108833",
"created_at": "2022-09-04T14:37:59.445118Z",
"updated_at": "2022-09-04T14:37:59.445134Z",
"structure_string": "Li1 Fe3 O4\n1.0\n5.093264 0.006986 0.000000\n-1.561594 4.847970 0.000000\n-0.000000 -0.000000 2.997893\nLi Fe O\n1 3 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.245773 0.245773 0.500000 O\n0.255451 0.744550 -0.000000 O\n0.744549 0.255451 -0.000000 O\n0.754227 0.754227 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"O"
],
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"density": 5.347186484038989,
"density_atomic": 0.1080254072164984,
"volume": 74.05665209821291,
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"formula_full": "Li1 Fe3 O4",
"formula_reduced": "LiFe3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.8267163125,
"spacegroup": 65
},
{
"id": "jvasp-55386",
"created_at": "2022-09-04T14:38:35.110857Z",
"updated_at": "2022-09-04T14:38:35.110894Z",
"structure_string": "Tb1 Fe3 B4 O12\n1.0\n5.756319 -0.038206 -1.453704\n-1.857563 5.448498 -1.453704\n-0.027531 -0.038206 5.936978\nTb Fe B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.560089 0.439911 Fe\n0.439910 0.999999 0.560091 Fe\n0.560091 0.439910 0.000001 Fe\n0.061278 0.499999 0.938724 B\n0.500001 0.499999 0.500000 B\n0.938723 0.061275 0.500000 B\n0.500001 0.938724 0.061278 B\n0.500000 0.352018 0.647982 O\n0.647982 0.499999 0.352020 O\n0.352019 0.647981 0.500000 O\n0.499999 0.087268 0.912731 O\n0.780608 0.031350 0.631551 O\n0.968647 0.219392 0.368450 O\n0.368449 0.968647 0.219394 O\n0.631552 0.780607 0.031354 O\n0.031353 0.631551 0.780608 O\n0.219392 0.368447 0.968648 O\n0.087270 0.912731 0.500000 O\n0.912731 0.499999 0.087270 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.037934856244574,
"density_atomic": 0.10802672883243135,
"volume": 185.13936519380823,
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"formula_full": "Tb1 Fe3 B4 O12",
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},
{
"id": "jvasp-49772",
"created_at": "2022-09-04T14:36:45.035046Z",
"updated_at": "2022-09-04T14:36:45.035067Z",
"structure_string": "Li1 Zn1 O2\n1.0\n1.493215 0.862108 4.793756\n-1.493215 0.862108 4.793756\n-0.000000 -1.724216 4.793756\nLi Zn O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.253445 0.253445 0.253445 O\n0.746555 0.746555 0.746555 O\n",
"nsites": 4,
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],
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"density": 4.679779193169676,
"density_atomic": 0.10803109968385342,
"volume": 37.02637492079375,
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"formula_full": "Li1 Zn1 O2",
"formula_reduced": "LiZnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-47678",
"created_at": "2022-09-04T14:37:28.580801Z",
"updated_at": "2022-09-04T14:37:28.580816Z",
"structure_string": "Li1 V1 C2 O6\n1.0\n4.650949 -0.000000 0.000000\n-2.325475 1.342613 4.941213\n2.325475 -4.027840 0.000000\nLi V C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.246011 0.738035 0.246012 C\n0.753988 0.261965 0.753989 C\n0.038507 0.261955 0.482081 O\n0.517919 0.738044 0.258634 O\n0.258633 0.738044 0.961493 O\n0.741367 0.261955 0.038508 O\n0.482080 0.261955 0.741367 O\n0.961492 0.738044 0.517919 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.19137923378317,
"density_atomic": 0.10803205487019894,
"volume": 92.56511886231407,
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"formula_full": "Li1 V1 C2 O6",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 3.59942352,
"spacegroup": 148
},
{
"id": "jvasp-109433",
"created_at": "2022-09-04T14:38:19.734296Z",
"updated_at": "2022-09-04T14:38:19.734324Z",
"structure_string": "Li1 Fe3 O4\n1.0\n2.998843 -0.004593 -0.015829\n0.014917 4.859203 1.524025\n0.028071 0.033787 5.092199\nLi Fe O\n1 3 4\ndirect\n0.510478 0.499419 0.000127 Li\n0.010566 0.999426 0.000123 Fe\n0.510592 0.999430 0.500116 Fe\n0.010564 0.499429 0.500121 Fe\n0.010545 0.753614 0.745921 O\n0.510563 0.743977 0.244669 O\n0.510573 0.254879 0.755577 O\n0.010622 0.245230 0.254331 O\n",
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],
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"density": 5.347569810439801,
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"formula_full": "Li1 Fe3 O4",
"formula_reduced": "LiFe3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 65
},
{
"id": "jvasp-112168",
"created_at": "2022-09-04T14:38:43.429035Z",
"updated_at": "2022-09-04T14:38:43.429067Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.676745 -0.134560 0.013331\n-0.826828 4.368357 -1.484192\n0.474636 -0.098655 7.573698\nCd H C O\n1 4 4 4\ndirect\n0.250570 0.744028 0.726473 Cd\n0.996450 0.033788 0.252633 H\n0.541338 0.904068 0.165660 H\n-0.040358 0.583985 0.287270 H\n0.504551 0.454255 0.200268 H\n0.588301 0.160611 0.458452 C\n0.728243 0.104294 0.258910 C\n0.772761 0.383756 0.194004 C\n0.912758 0.327486 0.994475 C\n0.372830 0.934758 0.490514 O\n0.685645 0.430661 0.583111 O\n0.815493 0.057462 0.869783 O\n0.128205 0.553392 0.962456 O\n",
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"elements": [
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],
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"density_atomic": 0.10803538717476595,
"volume": 120.33094285088504,
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"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-44413",
"created_at": "2022-09-04T14:38:19.106932Z",
"updated_at": "2022-09-04T14:38:19.106953Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.656889 -0.000242 0.000044\n-2.828654 4.899372 -0.000090\n-0.000257 0.000443 9.350608\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333323 0.666678 0.894099 Li\n0.000130 0.000066 0.995904 Li\n-0.000131 0.999933 0.495904 Li\n0.666676 0.333354 0.394099 Li\n0.333237 0.666632 0.495981 Ti\n0.666763 0.333396 0.995981 Ti\n0.826443 0.173436 0.715322 Fe\n0.826441 0.653029 0.715323 Fe\n0.346862 0.173443 0.715326 Fe\n0.173557 0.346992 0.215322 Fe\n0.173559 0.826588 0.215323 Fe\n0.653138 0.826579 0.215326 Fe\n0.329577 0.164806 0.100364 O\n0.835342 0.670574 0.100339 O\n0.666586 0.333313 0.602119 O\n0.517354 0.034834 0.837524 O\n0.517343 0.482541 0.837518 O\n0.670423 0.835229 0.600364 O\n0.482645 0.517480 0.337524 O\n0.034863 0.517439 0.337497 O\n0.164646 0.329430 0.600329 O\n0.999908 -0.000044 0.806274 O\n0.000091 0.000048 0.306275 O\n0.333414 0.666726 0.102119 O\n0.965137 0.482576 0.837497 O\n0.164658 0.835233 0.600339 O\n0.482657 0.965196 0.337518 O\n0.835354 0.164785 0.100329 O\n",
"nsites": 28,
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],
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"density": 4.578673010105665,
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"volume": 259.14760367214046,
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"formula_full": "Li4 Ti2 Fe6 O16",
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{
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"created_at": "2022-09-04T14:38:00.335754Z",
"updated_at": "2022-09-04T14:38:00.335777Z",
"structure_string": "Li1 Mn1 C2 O6\n1.0\n2.320883 1.033121 -3.884861\n-0.000000 4.104307 3.864548\n2.320883 -1.033121 3.884861\nLi Mn C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.500000 0.499999 Mn\n0.245787 0.737362 0.754212 C\n0.754212 0.262639 0.245787 C\n0.038443 0.261180 0.258485 O\n0.518776 0.738821 0.038443 O\n0.258485 0.738821 0.481224 O\n0.741514 0.261180 0.518775 O\n0.481223 0.261180 0.961556 O\n0.961556 0.738821 0.741514 O\n",
"nsites": 10,
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],
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"density_atomic": 0.10805687895896636,
"volume": 92.54385372168126,
"volume_molar": 5.573121135848145,
"formula_full": "Li1 Mn1 C2 O6",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-63006",
"created_at": "2022-09-04T14:36:03.623133Z",
"updated_at": "2022-09-04T14:36:03.623161Z",
"structure_string": "Mg2 B4 C4\n1.0\n2.772350 0.000000 0.000000\n0.000000 4.628948 0.000000\n0.000000 0.000000 7.210764\nMg B C\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.616391 0.770330 B\n0.000000 0.383610 0.229669 B\n0.500000 0.116390 0.729669 B\n0.500000 0.883610 0.270330 B\n0.000000 0.714711 0.278754 C\n0.000000 0.285290 0.721245 C\n0.500000 0.214710 0.221245 C\n0.500000 0.785290 0.778754 C\n",
"nsites": 10,
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],
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"density": 2.5104133539481484,
"density_atomic": 0.10806582129458236,
"volume": 92.53619581292469,
"volume_molar": 5.572659965803551,
"formula_full": "Mg2 B4 C4",
"formula_reduced": "Mg(BC)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.248056843333334,
"spacegroup": 58
},
{
"id": "jvasp-44364",
"created_at": "2022-09-04T14:38:08.664517Z",
"updated_at": "2022-09-04T14:38:08.664540Z",
"structure_string": "Li3 Mn4 Ni1 O8\n1.0\n0.061187 3.149165 -5.002554\n1.781251 -2.597717 -5.002554\n-5.138691 1.592822 -2.428324\nLi Mn Ni O\n3 4 1 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.499999 Li\n0.500000 0.499999 0.499999 Li\n-0.000001 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000001 -0.000000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.499999 -0.000000 Ni\n0.456974 0.250131 0.793157 O\n0.994553 0.264349 0.763408 O\n0.500941 0.757960 0.763408 O\n0.025641 0.750505 0.724862 O\n0.974358 0.249494 0.275136 O\n0.499059 0.242039 0.236591 O\n0.005446 0.735650 0.236591 O\n0.543025 0.749867 0.206842 O\n",
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],
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"volume": 148.03444485693842,
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"formula_full": "Li3 Mn4 Ni1 O8",
"formula_reduced": "Li3Mn4NiO8",
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"spacegroup": 12
}
]
}