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{
"id": "jvasp-42689",
"created_at": "2022-09-04T14:37:07.777126Z",
"updated_at": "2022-09-04T14:37:07.777142Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.685520 0.000000 0.000000\n0.000000 5.744080 0.000000\n0.000000 0.000000 7.951426\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.089075 0.000000 0.448810 Li\n0.589075 0.500000 0.551190 Li\n0.027704 0.000000 0.977739 Mn\n0.527704 0.500000 0.022261 Mn\n0.593733 0.000000 0.236300 P\n0.093732 0.500000 0.763701 P\n0.066594 0.636419 0.212917 H\n0.566594 0.863581 0.787083 H\n0.566594 0.136419 0.787083 H\n0.066594 0.363581 0.212917 H\n0.222388 0.714935 0.860803 O\n0.264081 0.000000 0.222744 O\n0.687985 0.000000 0.420461 O\n0.695059 0.000000 0.785144 O\n0.722388 0.214935 0.139197 O\n0.222388 0.285065 0.860803 O\n0.195059 0.500000 0.214857 O\n0.187985 0.500000 0.579540 O\n0.764081 0.500000 0.777256 O\n0.722388 0.785065 0.139197 O\n",
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"formula_full": "Li2 Mn2 P2 H4 O10",
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"spacegroup": 31
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{
"id": "jvasp-68185",
"created_at": "2022-09-04T14:35:57.921021Z",
"updated_at": "2022-09-04T14:35:57.921047Z",
"structure_string": "Mn1 Be1 Ni2\n1.0\n-1.716518 1.716518 3.631587\n1.716518 -1.716518 3.631587\n1.716518 1.716518 -3.631587\nMn Be Ni\n1 1 2\ndirect\n0.750001 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Ni\n0.250000 0.750001 0.500000 Ni\n",
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],
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"volume": 42.80092628689785,
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"formula_full": "Mn1 Be1 Ni2",
"formula_reduced": "MnBeNi2",
"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-13167",
"created_at": "2022-09-04T14:38:14.535879Z",
"updated_at": "2022-09-04T14:38:14.535906Z",
"structure_string": "Co2 P2 O8\n1.0\n4.669783 -0.008740 -0.000000\n1.694780 4.351399 0.000000\n-0.000000 0.000000 6.314165\nCo P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.351296 0.351294 0.250000 P\n0.648705 0.648704 0.750000 P\n0.709543 0.223480 0.250000 O\n0.760328 0.760330 0.547583 O\n0.239670 0.239669 0.047585 O\n0.239670 0.239669 0.452416 O\n0.776520 0.290458 0.750000 O\n0.290458 0.776521 0.750000 O\n0.760328 0.760330 0.952415 O\n0.223480 0.709543 0.250000 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.980820302721953,
"density_atomic": 0.09345945569971131,
"volume": 128.39792303687756,
"volume_molar": 6.443586381831029,
"formula_full": "Co2 P2 O8",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-87130",
"created_at": "2022-09-04T14:35:48.505213Z",
"updated_at": "2022-09-04T14:35:48.505239Z",
"structure_string": "Mn2 O2\n1.0\n2.983621 -0.000023 4.497910\n1.356171 2.657592 4.497910\n-0.000038 -0.000023 5.397517\nMn O\n2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.500001 0.500001 Mn\n0.749998 0.750001 0.750001 O\n0.249999 0.250000 0.250000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.504534869572557,
"density_atomic": 0.09346004445000745,
"volume": 42.79903806529466,
"volume_molar": 6.4435457905450635,
"formula_full": "Mn2 O2",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy_above_hull": 1.555695370689655,
"spacegroup": 225
},
{
"id": "jvasp-67909",
"created_at": "2022-09-04T14:35:54.902675Z",
"updated_at": "2022-09-04T14:35:54.902692Z",
"structure_string": "Be1 Fe2 Cu1\n1.0\n-1.777739 1.777739 3.385559\n1.777739 -1.777739 3.385559\n1.777739 1.777739 -3.385559\nBe Fe Cu\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Cu-Fe",
"density": 7.148681213674924,
"density_atomic": 0.0934616864376883,
"volume": 42.79828614762728,
"volume_molar": 6.4434325866942395,
"formula_full": "Be1 Fe2 Cu1",
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"spacegroup": 119
},
{
"id": "jvasp-11173",
"created_at": "2022-09-04T14:36:48.579921Z",
"updated_at": "2022-09-04T14:36:48.579946Z",
"structure_string": "Nd2 Al2 O6\n1.0\n4.624553 0.013820 2.647378\n1.541429 4.360123 2.647378\n0.019482 0.013820 5.328669\nNd Al O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750001 Nd\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500001 Al\n0.750000 0.750000 0.250001 O\n0.749999 0.250000 0.750001 O\n0.250000 0.750000 0.750001 O\n0.750000 0.250000 0.250001 O\n0.250000 0.750000 0.250001 O\n0.250000 0.250000 0.750001 O\n",
"nsites": 10,
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"elements": [
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"density": 6.804561481892531,
"density_atomic": 0.09346250816613162,
"volume": 106.994774655788,
"volume_molar": 6.443375935616359,
"formula_full": "Nd2 Al2 O6",
"formula_reduced": "NdAlO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-68134",
"created_at": "2022-09-04T14:36:11.702574Z",
"updated_at": "2022-09-04T14:36:11.702605Z",
"structure_string": "Be1 Cr1 Ni2\n1.0\n-1.722021 1.722021 3.607919\n1.722021 -1.722021 3.607919\n1.722021 1.722021 -3.607919\nBe Cr Ni\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.250000 0.750000 0.500000 Ni\n",
"nsites": 4,
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"elements": [
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"Cr",
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],
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"density": 6.922107158874354,
"density_atomic": 0.09346872842817674,
"volume": 42.795061698883394,
"volume_molar": 6.442947134589014,
"formula_full": "Be1 Cr1 Ni2",
"formula_reduced": "BeCrNi2",
"formula_anonymous": "ABC2",
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"spacegroup": 119
},
{
"id": "jvasp-90739",
"created_at": "2022-09-04T14:36:19.624679Z",
"updated_at": "2022-09-04T14:36:19.624708Z",
"structure_string": "Nb2 Cr2 N4\n1.0\n3.207342 -0.000000 -0.000000\n-0.000000 3.207342 -0.000000\n0.000000 0.000000 8.319281\nNb Cr N\n2 2 4\ndirect\n0.000000 0.500000 0.620408 Nb\n0.500000 0.000000 0.379592 Nb\n0.000000 0.500000 0.123787 Cr\n0.500000 0.000000 0.876213 Cr\n0.000000 0.500000 0.354742 N\n0.500000 0.000000 0.645257 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.710233547564178,
"density_atomic": 0.09347891233557139,
"volume": 85.58079892159563,
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"formula_full": "Nb2 Cr2 N4",
"formula_reduced": "NbCrN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 5.021335825,
"spacegroup": 129
},
{
"id": "jvasp-11482",
"created_at": "2022-09-04T14:38:11.924276Z",
"updated_at": "2022-09-04T14:38:11.924302Z",
"structure_string": "Ni2 S2 O8\n1.0\n4.710997 0.008480 0.000000\n-1.853828 4.330923 -0.000000\n-0.000000 0.000000 6.286657\nNi S O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.647517 0.352483 0.250000 S\n0.352483 0.647516 0.750000 S\n0.232270 0.297899 0.750000 O\n0.767730 0.702100 0.250000 O\n0.297899 0.232270 0.250000 O\n0.702101 0.767729 0.750000 O\n0.252907 0.747092 0.945745 O\n0.747093 0.252907 0.445745 O\n0.747093 0.252907 0.054255 O\n0.252907 0.747092 0.554256 O\n",
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"elements": [
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],
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"density": 4.003861429778657,
"density_atomic": 0.09348322697146912,
"volume": 128.36527352294306,
"volume_molar": 6.441947882092201,
"formula_full": "Ni2 S2 O8",
"formula_reduced": "NiSO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.1302794,
"spacegroup": 63
},
{
"id": "jvasp-42237",
"created_at": "2022-09-04T14:36:21.274603Z",
"updated_at": "2022-09-04T14:36:21.274621Z",
"structure_string": "Mn6 O7 F5\n1.0\n-4.811050 4.811050 2.946316\n-0.192839 4.653739 -3.001744\n-4.653739 0.192839 -3.001744\nMn O F\n6 7 5\ndirect\n0.839336 0.681654 0.695941 Mn\n0.682703 0.331305 0.340802 Mn\n0.317299 0.659197 0.668694 Mn\n0.160665 0.304058 0.318345 Mn\n0.500001 0.997058 0.002941 Mn\n0.000001 0.024571 0.975429 Mn\n0.000001 0.320384 0.679615 O\n0.668754 0.638460 0.040695 O\n0.331247 0.959304 0.361539 O\n0.962920 0.226924 0.220395 O\n0.330356 0.352671 0.967162 O\n0.669646 0.032837 0.647328 O\n0.037081 0.779604 0.773075 O\n0.380043 0.417359 0.420028 F\n0.296126 0.895863 0.903878 F\n0.619958 0.579971 0.582640 F\n0.703876 0.096121 0.104135 F\n0.000001 0.702650 0.297350 F\n",
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],
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"density": 4.627883151397566,
"density_atomic": 0.09348503723893863,
"volume": 192.54418173887825,
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"formula_full": "Mn6 O7 F5",
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},
{
"id": "jvasp-21400",
"created_at": "2022-09-04T14:38:32.923006Z",
"updated_at": "2022-09-04T14:38:32.923035Z",
"structure_string": "Y4 Be4 Si2 O14\n1.0\n7.327694 0.000000 0.000000\n0.000000 7.327694 -0.000000\n0.000000 -0.000000 4.781003\nY Be Si O\n4 4 2 14\ndirect\n0.158983 0.341017 0.506685 Y\n0.658983 0.158983 0.493315 Y\n0.341017 0.841016 0.493315 Y\n0.841016 0.658983 0.506685 Y\n0.137283 0.637283 0.041640 Be\n0.637283 0.862716 0.958359 Be\n0.362716 0.137283 0.958359 Be\n0.862716 0.362716 0.041640 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.358377 0.141623 0.291424 O\n0.858377 0.358377 0.708576 O\n0.141623 0.641623 0.708576 O\n0.641623 0.858377 0.291424 O\n0.337148 0.581568 0.200804 O\n0.662852 0.418432 0.200804 O\n0.837148 0.918431 0.799195 O\n0.418432 0.337148 0.799195 O\n0.081568 0.837148 0.200804 O\n0.162852 0.081568 0.799195 O\n0.500000 0.000000 0.817833 O\n0.918431 0.162852 0.200804 O\n0.581568 0.662852 0.799195 O\n0.000000 0.500000 0.182166 O\n",
"nsites": 24,
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"volume": 256.7164311141558,
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"formula_full": "Y4 Be4 Si2 O14",
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"spacegroup": 113
},
{
"id": "jvasp-9494",
"created_at": "2022-09-04T14:38:32.205659Z",
"updated_at": "2022-09-04T14:38:32.205678Z",
"structure_string": "Zn2 Co2 P2 O10\n1.0\n5.256665 0.091017 -0.017231\n-0.753994 5.273889 -0.014372\n-1.882693 -2.235679 6.171270\nZn Co P O\n2 2 2 10\ndirect\n0.866789 0.719972 0.246460 Zn\n0.143401 0.271573 0.724453 Zn\n0.505081 0.995754 0.485445 Co\n0.505077 0.995749 0.985446 Co\n0.128932 0.308571 0.229068 P\n0.881216 0.682929 0.741821 P\n0.263619 0.234749 0.051494 O\n0.167686 0.117468 0.364639 O\n0.746523 0.756744 0.919392 O\n0.842469 0.874025 0.606242 O\n0.783955 0.383319 0.597436 O\n0.192288 0.695712 0.847623 O\n0.226214 0.608175 0.373457 O\n0.817867 0.295790 0.123276 O\n0.436190 0.090613 0.735740 O\n0.573957 0.900880 0.235142 O\n",
"nsites": 16,
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],
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"density_atomic": 0.09348881236747694,
"volume": 171.1434726233201,
"volume_molar": 6.44156301433025,
"formula_full": "Zn2 Co2 P2 O10",
"formula_reduced": "ZnCoPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
}
]
}