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{
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"results": [
{
"id": "jvasp-50019",
"created_at": "2022-09-04T14:37:12.057466Z",
"updated_at": "2022-09-04T14:37:12.057500Z",
"structure_string": "Ga4 Si1 O8\n1.0\n6.204010 1.491226 -0.030797\n-6.204010 1.491226 0.030797\n-5.553053 0.000000 7.611796\nGa Si O\n4 1 8\ndirect\n0.243349 0.756654 0.642826 Ga\n0.540568 0.459435 0.724740 Ga\n0.459435 0.540567 0.275260 Ga\n0.756654 0.243348 0.357175 Ga\n0.000000 0.000000 0.000000 Si\n0.116765 0.883237 0.704658 O\n0.151684 0.848319 0.207414 O\n0.354854 0.645148 0.537197 O\n0.556280 0.443723 0.933674 O\n0.443723 0.556279 0.066326 O\n0.645149 0.354854 0.462804 O\n0.848319 0.151684 0.792586 O\n0.883238 0.116765 0.295343 O\n",
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],
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{
"id": "jvasp-1375",
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"updated_at": "2022-09-04T14:35:46.136150Z",
"structure_string": "Li3 N1\n1.0\n1.801662 -3.120570 0.000000\n1.801662 3.120570 0.000000\n0.000000 0.000000 3.839690\nLi N\n3 1\ndirect\n0.000000 0.000000 0.500000 Li\n0.666666 0.333332 0.000000 Li\n0.333332 0.666666 0.000000 Li\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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{
"id": "jvasp-69990",
"created_at": "2022-09-04T14:35:57.693778Z",
"updated_at": "2022-09-04T14:35:57.693796Z",
"structure_string": "Mn1 Be2 Ga1\n1.0\n2.732588 0.000000 0.000000\n0.000000 2.732588 -0.000000\n0.000000 -0.000000 5.782036\nMn Be Ga\n1 2 1\ndirect\n0.500000 0.500000 0.787007 Mn\n0.000000 0.000000 0.022888 Be\n0.500000 0.500000 0.203745 Be\n0.000000 0.000000 0.486361 Ga\n",
"nsites": 4,
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"elements": [
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"Be",
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],
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"density": 5.487816194315576,
"density_atomic": 0.09264689874098264,
"volume": 43.1746777750542,
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"formula_full": "Mn1 Be2 Ga1",
"formula_reduced": "MnBe2Ga",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-79146",
"created_at": "2022-09-04T14:38:03.740756Z",
"updated_at": "2022-09-04T14:38:03.740776Z",
"structure_string": "Cu2 N2\n1.0\n2.767280 0.731484 -0.150779\n0.666914 2.767224 -0.335231\n-0.250961 0.288114 5.994473\nCu N\n2 2\ndirect\n0.713870 0.666438 0.907849 Cu\n0.332928 0.286225 0.586304 Cu\n0.229848 0.791199 0.345811 N\n0.208778 0.770352 0.148288 N\n",
"nsites": 4,
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"elements": [
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"N"
],
"chemical_system": "Cu-N",
"density": 5.965513418203231,
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"volume": 43.174586675926776,
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"formula_full": "Cu2 N2",
"formula_reduced": "CuN",
"formula_anonymous": "AB",
"energy_above_hull": 1.7364618499999998,
"spacegroup": 5
},
{
"id": "jvasp-42219",
"created_at": "2022-09-04T14:37:00.458728Z",
"updated_at": "2022-09-04T14:37:00.458755Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.738766 0.000000 0.000000\n0.000000 4.984824 0.000000\n0.000000 0.000000 10.564694\nLi Mn P O\n4 4 4 16\ndirect\n-0.009767 0.590328 0.052643 Li\n0.490234 0.090328 0.447357 Li\n-0.009767 0.909671 0.552642 Li\n0.490234 0.409672 0.947357 Li\n0.990132 -0.029076 0.234579 Mn\n0.490132 0.470924 0.265421 Mn\n0.990132 0.529075 0.734579 Mn\n0.490132 0.029076 0.765421 Mn\n0.990134 0.112341 0.916883 P\n0.490134 0.612341 0.583116 P\n0.990134 0.387658 0.416883 P\n0.490134 0.887658 0.083117 P\n0.705528 0.749041 0.651702 O\n0.274739 0.749028 0.651708 O\n0.774739 0.249028 0.848292 O\n0.205528 0.249041 0.848297 O\n0.490129 0.307720 0.601397 O\n0.490126 0.701238 0.443761 O\n0.990127 0.298761 0.556238 O\n0.490129 0.192280 0.101397 O\n0.705528 0.750958 0.151703 O\n0.274739 0.750971 0.151708 O\n0.774739 0.250971 0.348292 O\n0.205528 0.250959 0.348297 O\n0.990129 0.807720 0.898603 O\n0.490126 0.798761 0.943761 O\n0.990129 0.692279 0.398603 O\n0.990127 0.201239 0.056238 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.447223727965762,
"density_atomic": 0.09264729909012671,
"volume": 302.22143845512187,
"volume_molar": 6.500071582380074,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-46972",
"created_at": "2022-09-04T14:38:07.153996Z",
"updated_at": "2022-09-04T14:38:07.154007Z",
"structure_string": "Na1 Mn3 O4\n1.0\n3.184182 -0.043775 -0.059516\n-0.264349 5.316506 0.059810\n-0.264371 -1.527656 5.092649\nNa Mn O\n1 3 4\ndirect\n0.000169 0.999937 0.999848 Na\n0.500163 -0.000057 0.499857 Mn\n0.000201 0.499923 0.499840 Mn\n0.500149 0.499946 0.999855 Mn\n0.000228 0.731072 0.268663 O\n0.453797 0.729653 0.729564 O\n0.546578 0.270210 0.270121 O\n0.000228 0.268753 0.730982 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.8429523542998005,
"density_atomic": 0.09266010023264845,
"volume": 86.33705316434818,
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"formula_full": "Na1 Mn3 O4",
"formula_reduced": "NaMn3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 2.9532905905172413,
"spacegroup": 12
},
{
"id": "jvasp-103826",
"created_at": "2022-09-04T14:36:53.812192Z",
"updated_at": "2022-09-04T14:36:53.812208Z",
"structure_string": "H4 C8 S1 O2\n1.0\n3.676792 -0.030383 0.628885\n0.910769 6.276783 1.358422\n0.216940 0.169345 7.075681\nH C S O\n4 8 1 2\ndirect\n0.432399 0.246766 0.761456 H\n0.597775 0.770284 0.121772 H\n0.210887 0.883990 0.415675 H\n0.788920 0.129528 0.465291 H\n0.341182 0.719720 0.426179 C\n0.559811 0.656951 0.262056 C\n0.293195 0.572501 0.607367 C\n0.717746 0.442516 0.273524 C\n0.467061 0.361300 0.621742 C\n0.668047 0.295527 0.454715 C\n0.913043 0.373842 0.092774 C\n0.044148 0.642868 0.775010 C\n0.908106 0.139536 0.046965 S\n0.801552 0.792805 0.765550 O\n0.114396 0.527441 0.965121 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.684172541453791,
"density_atomic": 0.09266280106925759,
"volume": 161.87725631981243,
"volume_molar": 6.4989841560034005,
"formula_full": "H4 C8 S1 O2",
"formula_reduced": "H4C8SO2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 5.397390466666667,
"spacegroup": 1
},
{
"id": "jvasp-922",
"created_at": "2022-09-04T14:38:15.164386Z",
"updated_at": "2022-09-04T14:38:15.164412Z",
"structure_string": "Mn29\n1.0\n6.984219 0.000000 -2.469294\n-3.492109 6.048511 -2.469294\n0.000000 0.000000 7.407883\nMn\n29\ndirect\n0.000000 0.000000 0.000000 Mn\n0.177840 0.370369 0.370370 Mn\n-0.000000 0.629631 0.807470 Mn\n0.629631 0.000000 0.807470 Mn\n0.807470 0.000000 0.629631 Mn\n0.192530 0.822160 0.192530 Mn\n0.822160 0.192530 0.192530 Mn\n-0.000000 0.807470 0.629631 Mn\n0.807470 0.629631 0.000001 Mn\n0.629631 0.807470 0.000001 Mn\n0.370369 0.370369 0.177840 Mn\n0.681671 0.681671 0.286840 Mn\n0.394831 0.713160 0.394832 Mn\n0.370369 0.177840 0.370370 Mn\n0.713160 0.394831 0.394832 Mn\n0.605169 0.000000 0.318329 Mn\n0.318329 0.000000 0.605169 Mn\n0.681671 0.286840 0.681671 Mn\n0.286840 0.681671 0.681671 Mn\n-0.000000 0.318329 0.605169 Mn\n0.318329 0.605169 0.000000 Mn\n0.605169 0.318329 0.000001 Mn\n0.394831 0.394831 0.713160 Mn\n0.000000 0.000000 0.362781 Mn\n-0.000000 0.362781 0.000000 Mn\n0.362782 0.000000 0.000000 Mn\n0.637219 0.637218 0.637219 Mn\n-0.000000 0.605169 0.318329 Mn\n0.192530 0.192530 0.822160 Mn\n",
"nsites": 29,
"nelements": 1,
"elements": [
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],
"chemical_system": "Mn",
"density": 8.453953564034288,
"density_atomic": 0.0926696579004802,
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"formula_full": "Mn29",
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"formula_anonymous": "A",
"energy_above_hull": 2.7586206901020205e-06,
"spacegroup": 217
},
{
"id": "jvasp-68800",
"created_at": "2022-09-04T14:36:14.326223Z",
"updated_at": "2022-09-04T14:36:14.326247Z",
"structure_string": "Be2 Ni1 Ge1\n1.0\n2.994133 0.000000 -0.000000\n-0.000000 2.994133 0.000000\n-0.000000 -0.000000 4.814632\nBe Ni Ge\n2 1 1\ndirect\n0.000000 0.000000 0.724143 Be\n0.000000 0.000000 0.275856 Be\n0.499999 0.499999 0.500000 Ni\n0.499999 0.499999 0.000000 Ge\n",
"nsites": 4,
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],
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"volume": 43.162369052101354,
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"formula_full": "Be2 Ni1 Ge1",
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"spacegroup": 123
},
{
"id": "jvasp-103372",
"created_at": "2022-09-04T14:36:37.954647Z",
"updated_at": "2022-09-04T14:36:37.954672Z",
"structure_string": "Al1 Ni3 C1\n1.0\n3.778640 0.000000 0.000000\n0.000000 3.778640 0.000000\n0.000000 0.000000 3.778640\nAl Ni C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 C\n",
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],
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"spacegroup": 221
},
{
"id": "jvasp-42448",
"created_at": "2022-09-04T14:37:29.861853Z",
"updated_at": "2022-09-04T14:37:29.861875Z",
"structure_string": "Li3 V4 O3 F9\n1.0\n5.024679 0.002891 0.004824\n-0.216949 5.407413 -0.022067\n-0.119666 -0.660757 7.547821\nLi V O F\n3 4 3 9\ndirect\n0.979554 0.599230 0.219826 Li\n0.513464 0.051120 0.196376 Li\n0.490915 0.930710 0.802865 Li\n0.991416 0.993431 0.501485 V\n0.514600 0.513051 0.496134 V\n0.501686 0.494962 0.992390 V\n0.005509 0.000886 0.994959 V\n0.705227 0.798738 0.054964 O\n0.318789 0.186633 0.959918 O\n0.800522 0.704693 0.446544 O\n0.196789 0.690766 0.917797 F\n0.848757 0.022981 0.750983 F\n0.817719 0.312863 0.088036 F\n0.676834 0.186379 0.416143 F\n0.631329 0.499179 0.746867 F\n0.348848 0.507972 0.248130 F\n0.321138 0.828163 0.581717 F\n0.186590 0.318495 0.554353 F\n0.148786 0.970458 0.251674 F\n",
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],
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"density_atomic": 0.09267683706658313,
"volume": 205.0134704786004,
"volume_molar": 6.4979998785170325,
"formula_full": "Li3 V4 O3 F9",
"formula_reduced": "Li3V4(OF3)3",
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},
{
"id": "jvasp-11308",
"created_at": "2022-09-04T14:36:43.244160Z",
"updated_at": "2022-09-04T14:36:43.244186Z",
"structure_string": "V3 Zn2 O8\n1.0\n4.825497 0.203734 -1.128976\n-0.846117 5.028783 -2.709006\n0.279310 -0.158764 5.772200\nV Zn O\n3 2 8\ndirect\n0.500000 -0.000002 -0.000001 V\n-0.000000 0.732424 -0.000000 V\n0.000000 0.267574 0.000000 V\n0.594812 0.713810 0.427619 Zn\n0.405188 0.286191 0.572381 Zn\n0.111638 0.391836 0.783671 O\n0.888361 0.608163 0.216327 O\n0.132908 0.901240 0.802480 O\n0.867092 0.098758 0.197518 O\n0.363646 0.347341 0.234572 O\n0.363646 0.887231 0.234572 O\n0.636354 0.112768 0.765427 O\n0.636353 0.652658 0.765426 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "O-V-Zn",
"density": 4.873036332179579,
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"volume": 140.26993347485293,
"volume_molar": 6.497886798318464,
"formula_full": "V3 Zn2 O8",
"formula_reduced": "V3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5909124153846155,
"spacegroup": 12
}
]
}