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{
"id": "jvasp-117229",
"created_at": "2022-09-04T14:38:49.532002Z",
"updated_at": "2022-09-04T14:38:49.532032Z",
"structure_string": "Ba3 La1 Ta3 O12\n1.0\n5.529967 -0.000578 8.153952\n2.503765 4.930689 8.153952\n-0.000942 -0.000578 9.852282\nBa La Ta O\n3 1 3 12\ndirect\n0.710965 0.710963 0.710962 Ba\n0.287878 0.287877 0.287877 Ba\n0.133079 0.133079 0.133079 Ba\n0.855487 0.855485 0.855484 La\n0.576451 0.576450 0.576449 Ta\n0.423605 0.423604 0.423603 Ta\n0.999618 0.999616 0.999615 Ta\n0.624534 0.124382 0.624532 O\n0.875005 0.378859 0.378859 O\n0.378860 0.378859 0.875003 O\n0.378860 0.875004 0.378858 O\n0.289118 0.795120 0.795119 O\n0.711015 0.208191 0.208191 O\n0.795121 0.289116 0.795119 O\n0.624534 0.624532 0.124382 O\n0.208192 0.208191 0.711014 O\n0.208192 0.711015 0.208191 O\n0.795122 0.795120 0.289115 O\n0.124384 0.624532 0.624532 O\n",
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{
"id": "jvasp-111758",
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"updated_at": "2022-09-04T14:38:41.975046Z",
"structure_string": "Y1 Th1 B8 Rh8\n1.0\n5.356493 0.000000 -0.000000\n0.000000 5.356493 0.000000\n0.000000 0.000000 7.553608\nY Th B Rh\n1 1 8 8\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Th\n0.000000 0.333980 0.848663 B\n0.832694 0.500000 0.350652 B\n0.167305 0.500000 0.350652 B\n0.000000 0.666020 0.848663 B\n0.500000 0.832694 0.649349 B\n0.666020 0.000000 0.151338 B\n0.333980 0.000000 0.151338 B\n0.500000 0.167305 0.649349 B\n0.000000 0.248824 0.147403 Rh\n0.751176 0.000000 0.852597 Rh\n0.248824 0.000000 0.852597 Rh\n0.500000 0.250074 0.357658 Rh\n0.500000 0.749926 0.357658 Rh\n0.749926 0.500000 0.642342 Rh\n0.250074 0.500000 0.642342 Rh\n0.000000 0.751176 0.147403 Rh\n",
"nsites": 18,
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"density_atomic": 0.08305331634570765,
"volume": 216.72825110409062,
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{
"id": "jvasp-111823",
"created_at": "2022-09-04T14:38:41.979762Z",
"updated_at": "2022-09-04T14:38:41.979795Z",
"structure_string": "Ce4 Al4 Pd2 Pt2\n1.0\n4.413658 0.000000 0.000000\n0.000000 7.139805 0.000000\n0.000000 0.000000 7.903677\nCe Al Pd Pt\n4 4 2 2\ndirect\n0.500000 0.471658 0.563039 Ce\n0.500000 0.971658 0.436961 Ce\n0.000000 0.524978 0.932753 Ce\n0.000000 0.024977 0.067248 Ce\n0.500000 0.349735 0.177292 Al\n0.500000 0.849735 0.822709 Al\n0.000000 0.651418 0.317033 Al\n0.000000 0.151417 0.682968 Al\n0.000000 0.779841 0.644044 Pd\n0.000000 0.279840 0.355956 Pd\n0.500000 0.222375 0.855748 Pt\n0.500000 0.722375 0.144252 Pt\n",
"nsites": 12,
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"elements": [
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"density": 8.476497959836593,
"density_atomic": 0.0481800264129401,
"volume": 249.06586594931926,
"volume_molar": 12.499247527150764,
"formula_full": "Ce4 Al4 Pd2 Pt2",
"formula_reduced": "Ce2Al2PdPt",
"formula_anonymous": "ABC2D2",
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"spacegroup": 26
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{
"id": "jvasp-119571",
"created_at": "2022-09-04T14:38:50.138828Z",
"updated_at": "2022-09-04T14:38:50.138842Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
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"volume": 330.94411697266816,
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"formula_full": "Fe4 S4 O16 F4",
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"spacegroup": 15
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{
"id": "jvasp-112635",
"created_at": "2022-09-04T14:38:41.986550Z",
"updated_at": "2022-09-04T14:38:41.986572Z",
"structure_string": "Sr1 La3 Mn4 O12\n1.0\n5.472355 0.000630 -0.014026\n-0.111708 7.782171 0.000280\n0.014380 -0.000213 5.529170\nSr La Mn O\n1 3 4 12\ndirect\n0.500006 0.249995 0.002644 Sr\n0.000003 0.749999 0.497162 La\n0.499992 0.750003 -0.000106 La\n0.000001 0.250003 0.500032 La\n0.000225 0.498854 0.000109 Mn\n0.500067 0.001245 0.499822 Mn\n-0.000220 0.001147 0.000112 Mn\n0.499928 0.498756 0.499818 Mn\n0.499992 0.749999 0.447783 O\n-0.000010 0.250001 0.945840 O\n0.220163 0.021435 0.280008 O\n0.727709 0.531874 0.772274 O\n0.500008 0.250001 0.543210 O\n0.729912 0.018371 0.229912 O\n0.775233 0.972103 0.724811 O\n0.270099 0.481627 0.229903 O\n0.779861 0.478572 0.280021 O\n0.224744 0.527892 0.724789 O\n0.000010 0.750000 0.049584 O\n0.272278 0.968128 0.772269 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "La-Mn-O-Sr",
"density": 6.460179273511787,
"density_atomic": 0.0849359224148565,
"volume": 235.4716288629099,
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"formula_full": "Sr1 La3 Mn4 O12",
"formula_reduced": "SrLa3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.0809286137758622,
"spacegroup": 3
},
{
"id": "jvasp-112013",
"created_at": "2022-09-04T14:38:41.016630Z",
"updated_at": "2022-09-04T14:38:41.016653Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.431990 -0.361678 1.841441\n2.182701 4.167497 -0.057615\n0.177126 -0.262143 5.810729\nZn H C O\n1 2 3 4\ndirect\n0.178622 0.751172 0.602752 Zn\n0.376347 0.497211 0.019623 H\n0.296552 0.211793 0.197742 H\n0.864378 0.632112 0.303217 C\n0.200039 0.388496 0.099801 C\n0.156777 0.235162 0.891204 C\n0.606046 0.631325 0.290210 O\n0.844412 0.818293 0.478853 O\n0.119495 0.980225 0.916877 O\n0.155468 0.352779 0.698685 O\n",
"nsites": 10,
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"elements": [
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"C",
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],
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"density": 2.540868325816888,
"density_atomic": 0.09137681821531964,
"volume": 109.4369468680347,
"volume_molar": 6.5904469838394615,
"formula_full": "Zn1 H2 C3 O4",
"formula_reduced": "ZnH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.656632439999999,
"spacegroup": 1
},
{
"id": "jvasp-117283",
"created_at": "2022-09-04T14:38:50.111587Z",
"updated_at": "2022-09-04T14:38:50.111624Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-O-V",
"density": 4.227498821284446,
"density_atomic": 0.10167555467682267,
"volume": 137.69288050111177,
"volume_molar": 5.92289934305396,
"formula_full": "Li2 V3 Fe1 O8",
"formula_reduced": "Li2V3FeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.119998292857143,
"spacegroup": 8
},
{
"id": "jvasp-112186",
"created_at": "2022-09-04T14:38:42.002496Z",
"updated_at": "2022-09-04T14:38:42.002520Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.873808 -0.036839 -0.005423\n0.571751 4.338201 0.466588\n-0.286602 0.066629 17.372259\nCd H C O\n1 20 12 4\ndirect\n0.887098 -0.024559 0.866676 Cd\n0.951130 0.762933 0.541231 H\n0.068803 0.210500 0.614753 H\n0.513046 0.598348 0.022454 H\n0.348889 0.478865 0.196543 H\n0.773513 0.492642 0.163675 H\n0.592738 0.389967 0.334870 H\n0.021426 0.386261 0.303138 H\n0.832349 0.301334 0.474579 H\n0.263095 0.280890 0.443420 H\n0.100441 0.586487 0.061342 H\n0.505453 0.162909 0.586040 H\n0.292104 0.028656 0.119238 H\n0.708783 0.060618 0.083047 H\n0.516875 0.939712 0.259580 H\n0.942390 0.946385 0.226263 H\n0.737133 0.851588 0.400631 H\n0.165170 0.841026 0.368029 H\n0.142276 0.668601 0.681877 H\n0.573581 0.616111 0.652475 H\n0.381201 0.735011 0.509619 H\n0.202784 0.315262 0.968460 C\n0.322910 0.441287 0.040524 C\n0.478740 0.194472 0.104640 C\n0.577911 0.334393 0.177649 C\n0.715533 0.094316 0.244921 C\n0.817548 0.236623 0.317344 C\n0.278628 0.039698 0.598640 C\n0.051380 0.139949 0.457718 C\n0.165953 0.900138 0.526643 C\n0.365493 0.792653 0.667323 C\n0.498983 0.904063 0.740143 C\n0.943635 0.997750 0.385735 C\n0.946319 0.459166 0.926480 O\n0.415348 0.775663 0.806559 O\n0.712375 0.102959 0.736490 O\n0.345767 0.054146 0.951655 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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],
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"density": 1.9361982044745487,
"density_atomic": 0.12662972388666813,
"volume": 292.19048154218905,
"volume_molar": 4.755708671835795,
"formula_full": "Cd1 H20 C12 O4",
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"formula_anonymous": "AB4C12D20",
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"spacegroup": 1
},
{
"id": "jvasp-112731",
"created_at": "2022-09-04T14:38:42.005465Z",
"updated_at": "2022-09-04T14:38:42.005496Z",
"structure_string": "Lu1 Mg2 Mn3 S8\n1.0\n6.386470 0.006376 3.759089\n2.151778 6.012716 3.760101\n0.012071 0.007850 7.412668\nLu Mg Mn S\n1 2 3 8\ndirect\n0.499999 0.500002 0.500000 Lu\n0.875468 0.875473 0.875490 Mg\n0.124531 0.124525 0.124509 Mg\n0.499998 0.499998 0.000001 Mn\n0.000001 0.500000 0.499999 Mn\n0.500003 0.000001 0.500002 Mn\n0.740720 0.740713 0.740889 S\n0.248232 0.248216 0.720209 S\n0.248275 0.720178 0.248331 S\n0.720179 0.248286 0.248350 S\n0.751727 0.279819 0.751668 S\n0.279821 0.751720 0.751648 S\n0.259281 0.259283 0.259113 S\n0.751768 0.751788 0.279790 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
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"density": 3.768818767110021,
"density_atomic": 0.04927019901933219,
"volume": 284.14742133488863,
"volume_molar": 12.222684056212332,
"formula_full": "Lu1 Mg2 Mn3 S8",
"formula_reduced": "LuMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.3476568267241382,
"spacegroup": 166
},
{
"id": "jvasp-117209",
"created_at": "2022-09-04T14:38:51.541356Z",
"updated_at": "2022-09-04T14:38:51.541374Z",
"structure_string": "Li5 Co4 Ni1 O10\n1.0\n2.817185 -0.000000 -0.338887\n-1.514340 4.621297 -0.709640\n0.075769 0.280809 12.509038\nLi Co Ni O\n5 4 1 10\ndirect\n0.403752 0.505858 0.301645 Li\n0.000000 0.500001 0.500000 Li\n0.596250 0.494143 0.698355 Li\n0.195979 0.496946 0.895011 Li\n0.804023 0.503055 0.104989 Li\n0.606043 0.009017 0.203067 Co\n0.201899 0.002697 0.401098 Co\n0.798104 0.997304 0.598901 Co\n0.393959 0.990984 0.796933 Co\n0.000000 0.000000 0.000000 Ni\n0.197080 0.237104 0.157055 O\n0.786598 0.223044 0.350149 O\n0.383160 0.218740 0.547579 O\n0.978282 0.211521 0.745041 O\n0.577001 0.212933 0.941067 O\n0.616842 0.781261 0.452421 O\n0.213405 0.776957 0.649851 O\n0.802923 0.762897 0.842945 O\n0.423001 0.787068 0.058933 O\n0.021720 0.788480 0.254959 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Ni-O",
"density": 4.9621933084262775,
"density_atomic": 0.12218968809579615,
"volume": 163.6799333207242,
"volume_molar": 4.928517990224076,
"formula_full": "Li5 Co4 Ni1 O10",
"formula_reduced": "Li5Co4NiO10",
"formula_anonymous": "AB4C5D10",
"energy_above_hull": 2.5570085500000004,
"spacegroup": 12
},
{
"id": "jvasp-112173",
"created_at": "2022-09-04T14:38:43.454420Z",
"updated_at": "2022-09-04T14:38:43.454446Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.773974 0.128184 0.035178\n1.338979 4.250147 1.292811\n-0.303895 0.222087 9.038035\nCd H C O\n1 6 5 4\ndirect\n0.035000 0.548941 0.213347 Cd\n0.407147 0.389014 0.577814 H\n0.803504 0.484155 0.611424 H\n0.046988 0.878537 0.682446 H\n0.015720 0.538773 0.910105 H\n0.492257 0.810086 0.774382 H\n0.203306 0.249172 0.814603 H\n0.381074 0.847784 0.435894 C\n0.493823 0.584784 0.592670 C\n0.325407 0.693006 0.728336 C\n0.263753 0.423367 0.861333 C\n0.576728 0.239057 0.996417 C\n0.453183 0.768201 0.311725 O\n0.210909 0.134114 0.433432 O\n0.590817 0.360808 0.106891 O\n0.806868 0.970814 -0.003524 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.829113848777552,
"density_atomic": 0.11240668076616803,
"volume": 142.34029410835208,
"volume_molar": 5.357458043376844,
"formula_full": "Cd1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.122133984374999,
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},
{
"id": "jvasp-112762",
"created_at": "2022-09-04T14:38:43.462168Z",
"updated_at": "2022-09-04T14:38:43.462192Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n5.754155 0.000267 0.000036\n-0.000272 5.967470 0.230397\n-0.000062 0.107298 8.922018\nLi Mn Sb O\n4 6 2 16\ndirect\n0.000007 0.247669 0.136494 Li\n0.499994 0.747662 0.636491 Li\n-0.000005 0.752333 0.863507 Li\n0.500004 0.252339 0.363510 Li\n0.249964 0.750007 0.249980 Mn\n-0.000001 0.500000 0.500002 Mn\n0.750040 0.249994 0.750020 Mn\n0.749961 0.749999 0.250019 Mn\n0.500004 0.000001 0.000000 Mn\n0.250039 0.250002 0.749981 Mn\n-0.000002 -0.000000 0.500002 Sb\n0.500001 0.500001 -0.000001 Sb\n-0.000032 0.972624 0.267092 O\n0.728306 0.758599 -0.003309 O\n0.228310 0.258602 0.496690 O\n0.499968 0.527378 0.232908 O\n0.000032 0.027377 0.732907 O\n0.500033 0.472622 0.767093 O\n0.271695 0.241401 0.003310 O\n0.500026 0.033724 0.779947 O\n0.728313 0.241396 0.003311 O\n0.228305 0.741398 0.503310 O\n0.499975 0.966277 0.220055 O\n0.000025 0.466276 0.720054 O\n0.771694 0.258603 0.496691 O\n-0.000025 0.533723 0.279946 O\n0.771690 0.741399 0.503310 O\n0.271690 0.758604 0.996690 O\n",
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],
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"density": 4.64672952708363,
"density_atomic": 0.09143760285770325,
"volume": 306.2197512283221,
"volume_molar": 6.586065876389781,
"formula_full": "Li4 Mn6 Sb2 O16",
"formula_reduced": "Li2Mn3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.956231130295567,
"spacegroup": 12
}
]
}