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{
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{
"id": "jvasp-49997",
"created_at": "2022-09-04T14:38:06.378863Z",
"updated_at": "2022-09-04T14:38:06.378881Z",
"structure_string": "Li2 Ti2 O4\n1.0\n2.896423 -0.000028 0.000048\n-1.448235 2.508417 -0.000096\n-0.000034 0.000060 10.134218\nLi Ti O\n2 2 4\ndirect\n0.333234 0.666720 0.240230 Li\n0.666765 0.333485 0.740230 Li\n0.333403 0.666648 0.499761 Ti\n0.666597 0.333244 0.999762 Ti\n0.333277 0.666590 0.881990 O\n0.999923 0.999915 0.119078 O\n0.000075 0.999990 0.619078 O\n0.666722 0.333312 0.381990 O\n",
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"Ti",
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"formula_full": "Li2 Ti2 O4",
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{
"id": "jvasp-38584",
"created_at": "2022-09-04T14:38:06.373747Z",
"updated_at": "2022-09-04T14:38:06.373757Z",
"structure_string": "Hf3 Bi1\n1.0\n-2.193645 2.193645 4.739603\n2.193645 -2.193645 4.739603\n2.193645 2.193645 -4.739603\nHf Bi\n3 1\ndirect\n0.750001 0.250000 0.500001 Hf\n0.250000 0.750001 0.500001 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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"volume": 91.229364618557,
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"formula_full": "Hf3 Bi1",
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{
"id": "jvasp-109555",
"created_at": "2022-09-04T14:38:06.361799Z",
"updated_at": "2022-09-04T14:38:06.361817Z",
"structure_string": "Li1 In2 Ni1\n1.0\n3.930021 0.000000 2.268999\n1.310007 3.705260 2.268999\n0.000000 0.000000 4.537998\nLi In Ni\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750001 In\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"Ni"
],
"chemical_system": "In-Li-Ni",
"density": 7.419782087666411,
"density_atomic": 0.060531597011952806,
"volume": 66.08119060876825,
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"formula_full": "Li1 In2 Ni1",
"formula_reduced": "LiIn2Ni",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-47122",
"created_at": "2022-09-04T14:38:06.359884Z",
"updated_at": "2022-09-04T14:38:06.359914Z",
"structure_string": "Li2 Co2 O4\n1.0\n1.415928 -2.452460 -0.000000\n1.415928 2.452460 0.000000\n0.000000 -0.000000 9.434878\nLi Co O\n2 2 4\ndirect\n0.666668 0.333334 0.741250 Li\n0.333334 0.666668 0.241250 Li\n0.666668 0.333334 0.999676 Co\n0.333334 0.666668 0.499675 Co\n0.000000 0.000000 0.109137 O\n0.000000 0.000000 0.609137 O\n0.666668 0.333334 0.391007 O\n0.333334 0.666668 0.891008 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.960581442809183,
"density_atomic": 0.12209014227209197,
"volume": 65.52535570129058,
"volume_molar": 4.932536442278004,
"formula_full": "Li2 Co2 O4",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.782571975,
"spacegroup": 186
},
{
"id": "jvasp-44676",
"created_at": "2022-09-04T14:38:06.358217Z",
"updated_at": "2022-09-04T14:38:06.358245Z",
"structure_string": "Mn4 Cr1 O8\n1.0\n-0.039612 3.013895 -4.931153\n1.622710 -2.540068 -4.931153\n-5.077339 1.506085 -2.506374\nMn Cr O\n4 1 8\ndirect\n0.000000 0.499999 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.499999 0.500000 -0.000000 Cr\n0.468291 0.267480 0.799189 O\n0.977294 0.278239 0.776012 O\n0.502225 0.753307 0.776012 O\n0.973097 0.752670 0.779573 O\n0.026902 0.247329 0.220426 O\n0.497774 0.246692 0.223987 O\n0.022705 0.721761 0.223988 O\n0.531708 0.732519 0.200810 O\n",
"nsites": 13,
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"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.785263620872985,
"density_atomic": 0.09371707686422313,
"volume": 138.71538075002425,
"volume_molar": 6.425873449643388,
"formula_full": "Mn4 Cr1 O8",
"formula_reduced": "Mn4CrO8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.744136489655172,
"spacegroup": 12
},
{
"id": "jvasp-37032",
"created_at": "2022-09-04T14:38:06.356478Z",
"updated_at": "2022-09-04T14:38:06.356503Z",
"structure_string": "Ti1 Fe1 Co1 Si1\n1.0\n2.862195 2.862195 0.000000\n2.862195 0.000000 -2.862195\n0.000000 2.862195 -2.862195\nTi Fe Co Si\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"Si"
],
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"density": 6.753704224267911,
"density_atomic": 0.08529672165039458,
"volume": 46.89512003046012,
"volume_molar": 7.060225344513158,
"formula_full": "Ti1 Fe1 Co1 Si1",
"formula_reduced": "TiFeCoSi",
"formula_anonymous": "ABCD",
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"spacegroup": 216
},
{
"id": "jvasp-10794",
"created_at": "2022-09-04T14:38:06.345668Z",
"updated_at": "2022-09-04T14:38:06.345689Z",
"structure_string": "K2 Sm2 Ge2 Se8\n1.0\n0.000000 6.837302 -0.002813\n7.038197 0.000000 0.000000\n0.000000 -2.751662 -8.439439\nK Sm Ge Se\n2 2 2 8\ndirect\n0.750553 0.707235 0.060823 K\n0.249447 0.207235 0.939177 K\n0.269192 0.204455 0.446576 Sm\n0.730808 0.704455 0.553424 Sm\n0.718987 0.237092 0.319629 Ge\n0.281013 0.737092 0.680371 Ge\n0.538307 0.980164 0.730009 Se\n0.461693 0.480164 0.269991 Se\n0.492365 0.460346 0.714887 Se\n0.921323 0.242691 0.148483 Se\n0.078677 0.742691 0.851516 Se\n0.066903 0.803908 0.417624 Se\n0.933097 0.303908 0.582376 Se\n0.507635 0.960346 0.285113 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Sm",
"Ge",
"Se"
],
"chemical_system": "Ge-K-Se-Sm",
"density": 4.7254432930208266,
"density_atomic": 0.03446751888854312,
"volume": 406.17951194199685,
"volume_molar": 17.471929962448616,
"formula_full": "K2 Sm2 Ge2 Se8",
"formula_reduced": "KSmGeSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-44355",
"created_at": "2022-09-04T14:38:06.344895Z",
"updated_at": "2022-09-04T14:38:06.344922Z",
"structure_string": "Li6 Mn2 Al4 O12\n1.0\n5.245438 0.006461 -0.023450\n-0.063217 -5.849733 -0.018561\n-1.383712 -0.017504 -7.642574\nLi Mn Al O\n6 2 4 12\ndirect\n0.164753 0.835406 0.082481 Li\n-0.002565 0.660380 0.756978 Li\n0.328914 0.654203 0.401113 Li\n0.671087 0.345796 0.598887 Li\n0.002565 0.339619 0.243022 Li\n0.835247 0.164593 0.917519 Li\n0.504860 0.829136 0.738988 Mn\n0.495140 0.170863 0.261011 Mn\n0.328485 0.332700 0.915239 Al\n0.159259 0.176193 0.582383 Al\n0.840741 0.823806 0.417617 Al\n0.671515 0.667299 0.084761 Al\n0.474665 0.170057 0.757607 O\n0.171152 0.860133 0.577592 O\n0.525335 0.829942 0.242392 O\n0.801330 0.822131 0.914391 O\n0.679475 0.680196 0.573675 O\n0.975458 0.677036 0.251463 O\n0.345720 0.647377 0.921256 O\n0.654280 0.352622 0.078743 O\n0.024542 0.322963 0.748536 O\n0.320525 0.319803 0.426325 O\n0.198670 0.177868 0.085608 O\n0.828848 0.139866 0.422407 O\n",
"nsites": 24,
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"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.194110796244719,
"density_atomic": 0.10226124574153787,
"volume": 234.69301421047868,
"volume_molar": 5.888976529017428,
"formula_full": "Li6 Mn2 Al4 O12",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-12233",
"created_at": "2022-09-04T14:38:06.336381Z",
"updated_at": "2022-09-04T14:38:06.336405Z",
"structure_string": "Ba3 V2 O8\n1.0\n5.419628 0.001835 5.791588\n2.288409 4.912796 5.791588\n0.002878 0.001835 7.931888\nBa V O\n3 2 8\ndirect\n0.205246 0.205246 0.205246 Ba\n0.794755 0.794753 0.794754 Ba\n0.000000 0.000000 0.000000 Ba\n0.592478 0.592477 0.592478 V\n0.407523 0.407522 0.407523 V\n0.672317 0.672315 0.672317 O\n0.327684 0.327683 0.327684 O\n0.241262 0.727191 0.727191 O\n0.727192 0.727191 0.241262 O\n0.727192 0.241260 0.727192 O\n0.758739 0.272808 0.272809 O\n0.272809 0.758739 0.272809 O\n0.272810 0.272808 0.758739 O\n",
"nsites": 13,
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"elements": [
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"V",
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],
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"density": 5.050326439758092,
"density_atomic": 0.06159903874414858,
"volume": 211.0422543117184,
"volume_molar": 9.776355090560655,
"formula_full": "Ba3 V2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-12481",
"created_at": "2022-09-04T14:38:06.335874Z",
"updated_at": "2022-09-04T14:38:06.335899Z",
"structure_string": "B3 N3 Cl6\n1.0\n6.042468 -0.081648 -0.271764\n-0.280570 6.036502 -0.271764\n-0.079002 -0.081648 6.048060\nB N Cl\n3 3 6\ndirect\n0.188906 0.932769 0.874417 B\n0.874417 0.188905 0.932771 B\n0.932771 0.874416 0.188907 B\n0.817130 0.062963 0.118762 N\n0.118761 0.817130 0.062964 N\n0.062964 0.118761 0.817130 N\n0.409197 0.850601 0.720858 Cl\n0.720858 0.409196 0.850602 Cl\n0.850602 0.720857 0.409198 Cl\n0.596898 0.139692 0.266807 Cl\n0.266806 0.596898 0.139692 Cl\n0.139692 0.266806 0.596898 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.1656204081448727,
"density_atomic": 0.05449714515876003,
"volume": 220.19502058395594,
"volume_molar": 11.050378405064,
"formula_full": "B3 N3 Cl6",
"formula_reduced": "BNCl2",
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"spacegroup": 146
},
{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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],
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"volume": 455.50845674060605,
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"formula_full": "K4 Zn2 Br8",
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},
{
"id": "jvasp-108048",
"created_at": "2022-09-04T14:38:06.331041Z",
"updated_at": "2022-09-04T14:38:06.331067Z",
"structure_string": "Yb2 B2 O6\n1.0\n3.874985 0.270177 0.000000\n-1.535203 3.568145 0.000000\n0.000000 0.000000 8.510992\nYb B O\n2 2 6\ndirect\n0.915885 0.915885 0.500000 Yb\n0.915885 0.915885 -0.000000 Yb\n0.511092 0.227556 0.250000 B\n0.227555 0.511092 0.750000 B\n0.675219 0.340176 0.392289 O\n0.340176 0.675219 0.607711 O\n0.340176 0.675219 0.892289 O\n0.675219 0.340176 0.107711 O\n0.170550 -0.025031 0.250000 O\n-0.025032 0.170550 0.750000 O\n",
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],
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"volume": 121.20746180047816,
"volume_molar": 7.299283961248025,
"formula_full": "Yb2 B2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 40
}
]
}