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{
"id": "jvasp-11034",
"created_at": "2022-09-04T14:37:18.675436Z",
"updated_at": "2022-09-04T14:37:18.675453Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n2.881832 -0.000029 0.591194\n1.310795 7.195485 0.930457\n0.013327 0.595562 7.255665\nMg Cr O\n2 4 8\ndirect\n0.321100 0.154668 0.203232 Mg\n0.674362 0.822380 0.829003 Mg\n0.630731 0.172829 0.565810 Cr\n0.139385 0.519714 0.201630 Cr\n0.856086 0.457335 0.830598 Cr\n0.364732 0.804218 0.466419 Cr\n0.862941 0.668740 0.605488 O\n0.459298 0.299964 0.781563 O\n0.536172 0.677086 0.250663 O\n0.132521 0.308309 0.426745 O\n0.165517 0.984168 0.684908 O\n0.775835 0.344082 0.104355 O\n0.829948 0.992881 0.347322 O\n0.219636 0.632964 0.927876 O\n",
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"density": 4.278531166020768,
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"volume": 149.26292006002123,
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"formula_full": "Mg2 Cr4 O8",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:37:18.764757Z",
"updated_at": "2022-09-04T14:37:18.764793Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n4.993222 0.001287 0.004293\n-0.002093 5.417839 -0.029610\n-0.004415 -2.706626 5.234915\nLi V O F\n4 2 2 6\ndirect\n0.994900 0.132376 0.587100 Li\n0.521423 0.066584 0.305374 Li\n0.525724 0.632708 0.587404 Li\n0.999453 0.566582 0.305342 Li\n0.981676 0.989933 0.011365 V\n0.539183 0.489964 0.011364 V\n0.808584 0.765336 0.127265 O\n0.712369 0.264975 0.126583 O\n0.659511 0.308245 0.639801 F\n0.171510 0.220687 0.353963 F\n0.324437 0.745665 0.891082 F\n0.196413 0.245496 0.890841 F\n0.861335 0.807953 0.639784 F\n0.349422 0.720592 0.353915 F\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.0991379497727163,
"volume": 141.21736461260704,
"volume_molar": 6.074506053238303,
"formula_full": "Li4 V2 O2 F6",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 7
},
{
"id": "jvasp-9958",
"created_at": "2022-09-04T14:37:18.780283Z",
"updated_at": "2022-09-04T14:37:18.780307Z",
"structure_string": "Mg2 Co4 O8\n1.0\n2.833198 0.000000 0.000000\n-1.416599 4.617524 -0.000000\n0.000000 -0.000000 9.362190\nMg Co O\n2 4 8\ndirect\n0.390716 0.781433 0.750000 Mg\n0.609284 0.218566 0.250000 Mg\n0.863959 0.727917 0.071075 Co\n0.136041 0.272082 0.928925 Co\n0.863959 0.727917 0.428925 Co\n0.136041 0.272082 0.571075 Co\n0.230865 0.461732 0.389089 O\n0.769135 0.538267 0.610911 O\n0.769135 0.538267 0.889089 O\n0.230865 0.461732 0.110911 O\n0.957365 0.914730 0.250000 O\n0.042635 0.085269 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Co-Mg-O",
"density": 5.590348698884614,
"density_atomic": 0.1143048076321281,
"volume": 122.47953773787697,
"volume_molar": 5.268492974837336,
"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.271992121428571,
"spacegroup": 63
},
{
"id": "jvasp-10973",
"created_at": "2022-09-04T14:37:18.794368Z",
"updated_at": "2022-09-04T14:37:18.794399Z",
"structure_string": "Co1 Hg1 C4 Se4 N4\n1.0\n4.414185 0.000000 1.278485\n2.207092 7.977300 0.639244\n-0.012173 -0.000002 8.301630\nCo Hg C Se N\n1 1 4 4 4\ndirect\n0.250000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.957676 0.208367 0.637748 C\n0.404578 0.637748 0.791633 C\n0.833960 0.362252 0.208367 C\n0.803790 0.791633 0.362252 C\n0.799831 0.032534 0.714379 Se\n0.485792 0.714379 0.967466 Se\n0.167637 0.285621 0.032533 Se\n0.546743 0.967467 0.285621 Se\n0.062452 0.321965 0.586163 N\n0.351386 0.586163 0.678035 N\n-0.029420 0.678035 0.413837 N\n0.615584 0.413837 0.321965 N\n",
"nsites": 14,
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"elements": [
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"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Co-Hg-N-Se",
"density": 3.8578147576220445,
"density_atomic": 0.04787114361503164,
"volume": 292.45175575049285,
"volume_molar": 12.579897418847194,
"formula_full": "Co1 Hg1 C4 Se4 N4",
"formula_reduced": "CoHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.607922997619047,
"spacegroup": 82
},
{
"id": "jvasp-10245",
"created_at": "2022-09-04T14:37:29.931912Z",
"updated_at": "2022-09-04T14:37:29.931942Z",
"structure_string": "Ca2 Ti2 F10\n1.0\n5.303688 0.015861 1.921306\n1.149688 5.177604 1.921306\n-0.003196 -0.002573 7.718692\nCa Ti F\n2 2 10\ndirect\n0.456788 0.543212 0.750000 Ca\n0.543212 0.456788 0.250000 Ca\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.204867 0.255004 0.879540 F\n0.744996 0.795132 0.620460 F\n0.795133 0.744995 0.120460 F\n0.255004 0.204867 0.379541 F\n0.093222 0.906778 0.750000 F\n0.906778 0.093222 0.250000 F\n0.286343 0.684835 0.469663 F\n0.315165 0.713657 0.030338 F\n0.713657 0.315165 0.530338 F\n0.684835 0.286343 0.969663 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-F-Ti",
"density": 2.867553881266391,
"density_atomic": 0.06607831178948928,
"volume": 211.8698196255508,
"volume_molar": 9.113641975577698,
"formula_full": "Ca2 Ti2 F10",
"formula_reduced": "CaTiF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-11604",
"created_at": "2022-09-04T14:37:18.825438Z",
"updated_at": "2022-09-04T14:37:18.825461Z",
"structure_string": "Mn2 Al2 F10\n1.0\n3.617514 0.000000 0.000000\n-1.808758 4.974750 0.000000\n0.000000 0.000000 9.585113\nMn Al F\n2 2 10\ndirect\n0.499999 -0.000000 0.500000 Mn\n0.499999 -0.000000 0.000000 Mn\n0.794269 0.588540 0.250000 Al\n0.205730 0.411460 0.750000 Al\n0.305522 0.611045 0.250000 F\n0.694476 0.388955 0.750000 F\n0.072414 0.144829 0.615116 F\n0.927584 0.855171 0.384884 F\n0.330870 0.661742 0.884331 F\n0.669128 0.338258 0.115668 F\n0.669128 0.338258 0.384332 F\n0.330870 0.661742 0.615668 F\n0.072414 0.144829 0.884884 F\n0.927584 0.855171 0.115116 F\n",
"nsites": 14,
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"elements": [
"Mn",
"Al",
"F"
],
"chemical_system": "Al-F-Mn",
"density": 3.4060944294124282,
"density_atomic": 0.08116136027523332,
"volume": 172.49587676356566,
"volume_molar": 7.419960359927184,
"formula_full": "Mn2 Al2 F10",
"formula_reduced": "MnAlF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.3927359219827585,
"spacegroup": 63
},
{
"id": "jvasp-10210",
"created_at": "2022-09-04T14:37:29.888563Z",
"updated_at": "2022-09-04T14:37:29.888573Z",
"structure_string": "Na2 Hg2 P2 O8\n1.0\n5.572566 -0.011736 0.000000\n-2.446815 5.006669 -0.000000\n0.000000 0.000000 6.516307\nNa Hg P O\n2 2 2 8\ndirect\n0.500001 0.500000 0.000000 Na\n0.500001 0.500000 0.500000 Na\n0.806570 0.193430 0.250000 Hg\n0.193431 0.806570 0.750000 Hg\n0.139685 0.860316 0.250000 P\n0.860316 0.139684 0.750000 P\n0.737179 0.831995 0.750000 O\n0.262823 0.168005 0.250000 O\n0.831996 0.737177 0.250000 O\n0.168005 0.262822 0.750000 O\n0.752592 0.247408 0.934627 O\n0.247409 0.752592 0.434626 O\n0.752592 0.247408 0.565374 O\n0.247409 0.752592 0.065374 O\n",
"nsites": 14,
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"elements": [
"Na",
"Hg",
"P",
"O"
],
"chemical_system": "Hg-Na-O-P",
"density": 5.825052323399903,
"density_atomic": 0.07708495470705941,
"volume": 181.61780146596993,
"volume_molar": 7.8123426067843225,
"formula_full": "Na2 Hg2 P2 O8",
"formula_reduced": "NaHgPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-12438",
"created_at": "2022-09-04T14:37:18.882587Z",
"updated_at": "2022-09-04T14:37:18.882602Z",
"structure_string": "Cd2 In4 Se8\n1.0\n7.057898 -0.000000 4.074879\n2.352633 6.654249 4.074879\n-0.000000 0.000000 8.149757\nCd In Se\n2 4 8\ndirect\n0.875000 0.875000 0.875001 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.740925 0.740925 0.740926 Se\n0.259075 0.259075 0.722777 Se\n0.259075 0.722776 0.259075 Se\n0.722776 0.259075 0.259075 Se\n0.740925 0.277224 0.740925 Se\n0.277223 0.740925 0.740926 Se\n0.259075 0.259075 0.259075 Se\n0.740925 0.740925 0.277224 Se\n",
"nsites": 14,
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"elements": [
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"In",
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],
"chemical_system": "Cd-In-Se",
"density": 5.708359451222767,
"density_atomic": 0.03657707310689186,
"volume": 382.7534247775041,
"volume_molar": 16.46425000273001,
"formula_full": "Cd2 In4 Se8",
"formula_reduced": "Cd(InSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.5079357242857139,
"spacegroup": 227
},
{
"id": "jvasp-10246",
"created_at": "2022-09-04T14:37:29.820770Z",
"updated_at": "2022-09-04T14:37:29.820794Z",
"structure_string": "Sr2 Al4 Se8\n1.0\n6.308245 -0.035815 0.000000\n-3.167724 5.455343 0.000000\n0.000000 0.000000 10.996902\nSr Al Se\n2 4 8\ndirect\n0.500000 0.499999 0.750000 Sr\n0.500000 0.499999 0.250000 Sr\n0.240990 0.761445 0.500000 Al\n0.759011 0.238553 0.500000 Al\n0.761446 0.240989 0.000000 Al\n0.238555 0.759010 0.000000 Al\n0.000000 0.500000 0.832139 Se\n0.000000 0.500000 0.167860 Se\n0.500000 -0.000000 0.332140 Se\n0.652560 0.817709 0.000000 Se\n0.347440 0.182289 0.000000 Se\n0.817711 0.652559 0.500000 Se\n0.182290 0.347440 0.500000 Se\n0.500000 -0.000000 0.667860 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Se-Sr",
"density": 4.027451386348823,
"density_atomic": 0.03711600104797241,
"volume": 377.19580786478065,
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"formula_full": "Sr2 Al4 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 66
},
{
"id": "jvasp-10890",
"created_at": "2022-09-04T14:37:18.927819Z",
"updated_at": "2022-09-04T14:37:18.927852Z",
"structure_string": "K1 Cr5 S8\n1.0\n3.407885 0.000000 -0.660016\n-0.412037 8.376246 -2.127482\n-0.043068 0.014013 8.905650\nK Cr S\n1 5 8\ndirect\n0.499999 0.500000 -0.000000 K\n0.703941 0.334919 0.407884 Cr\n0.346229 0.027637 0.692460 Cr\n0.653768 0.972363 0.307539 Cr\n0.000000 0.000000 0.000000 Cr\n0.296056 0.665081 0.592115 Cr\n0.237343 0.153331 0.474688 S\n0.762655 0.846669 0.525312 S\n0.168842 0.488952 0.337686 S\n0.831155 0.511049 0.662314 S\n0.084235 0.818351 0.168473 S\n0.915762 0.181649 0.831527 S\n0.426138 0.844984 0.852279 S\n0.573860 0.155016 0.147721 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.055100406741096696,
"volume": 254.08160897582061,
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"formula_full": "K1 Cr5 S8",
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"formula_anonymous": "AB5C8",
"energy_above_hull": 3.3061625,
"spacegroup": 12
},
{
"id": "jvasp-50858",
"created_at": "2022-09-04T14:37:18.981025Z",
"updated_at": "2022-09-04T14:37:18.981061Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n1.662993 5.544034 0.000000\n-1.662993 5.544034 0.000000\n0.000000 -0.000000 10.978623\nTb Ca O\n4 2 8\ndirect\n0.367892 0.367892 0.425075 Tb\n0.367892 0.367892 0.074925 Tb\n0.632107 0.632107 0.574925 Tb\n0.632107 0.632107 0.925075 Tb\n0.112867 0.112867 0.250000 Ca\n0.887133 0.887133 0.750000 Ca\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.267598 0.267598 0.614174 O\n0.469015 0.469015 0.250000 O\n0.530985 0.530985 0.750000 O\n0.732401 0.732401 0.385826 O\n0.267598 0.267598 0.885826 O\n0.732401 0.732401 0.114174 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.92183936745011,
"density_atomic": 0.06915663636589942,
"volume": 202.43899552788673,
"volume_molar": 8.707972331299604,
"formula_full": "Ca2 Tb4 O8",
"formula_reduced": "CaTb2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4553644599999995,
"spacegroup": 63
},
{
"id": "jvasp-10570",
"created_at": "2022-09-04T14:37:18.992041Z",
"updated_at": "2022-09-04T14:37:18.992059Z",
"structure_string": "K2 Sb4 Se8\n1.0\n6.412547 0.202062 -0.061706\n1.792753 6.868781 -0.101325\n1.015215 1.402270 9.431720\nK Sb Se\n2 4 8\ndirect\n0.818683 0.811479 0.438515 K\n0.181318 0.188521 0.561484 K\n0.551384 0.401795 0.831121 Sb\n0.448617 0.598205 0.168878 Sb\n0.844954 0.813551 0.949539 Sb\n0.155047 0.186449 0.050460 Sb\n0.233177 0.855865 0.874136 Se\n0.766824 0.144135 0.125863 Se\n0.080733 0.496037 0.217580 Se\n0.919268 0.503962 0.782419 Se\n0.608754 0.393638 0.415293 Se\n0.391247 0.606362 0.584706 Se\n0.685457 0.066250 0.717691 Se\n0.314544 0.933749 0.282308 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "K-Sb-Se",
"density": 4.810293369650586,
"density_atomic": 0.03388337106404731,
"volume": 413.1820288346399,
"volume_molar": 17.773145265318426,
"formula_full": "K2 Sb4 Se8",
"formula_reduced": "K(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.205780523809524,
"spacegroup": 2
}
]
}