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{
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"results": [
{
"id": "jvasp-43659",
"created_at": "2022-09-04T14:36:05.803939Z",
"updated_at": "2022-09-04T14:36:05.803966Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.929530 0.000000 0.000000\n0.000000 6.356285 0.000000\n0.000000 0.000000 9.404382\nLi Mn P O\n4 4 4 16\ndirect\n0.019490 0.250000 0.333045 Li\n0.480510 0.250000 0.833045 Li\n0.980510 0.750001 0.666955 Li\n0.519490 0.750001 0.166955 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.478528 0.750001 0.820329 P\n0.021472 0.750001 0.320329 P\n0.521472 0.250000 0.179671 P\n0.978528 0.250000 0.679671 P\n0.083572 0.750001 0.155323 O\n0.416428 0.750001 0.655323 O\n0.788633 0.750001 0.855285 O\n0.711367 0.750001 0.355285 O\n0.151446 0.548591 0.381040 O\n0.348554 0.548591 0.881040 O\n0.651446 0.451409 0.118960 O\n0.651446 0.048591 0.118960 O\n0.583572 0.250000 0.344677 O\n0.211367 0.250000 0.144715 O\n0.288633 0.250000 0.644715 O\n0.916428 0.250000 0.844677 O\n0.348554 0.951410 0.881040 O\n0.848554 0.048591 0.618960 O\n0.848554 0.451409 0.618960 O\n0.151446 0.951410 0.381040 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-43018",
"created_at": "2022-09-04T14:38:12.808871Z",
"updated_at": "2022-09-04T14:38:12.808895Z",
"structure_string": "V4 O6 F2\n1.0\n-0.143821 4.662676 2.907350\n-0.143821 4.662676 -2.907350\n-4.662676 0.143821 -2.907350\nV O F\n4 6 2\ndirect\n0.787445 0.750001 0.537444 V\n0.212557 0.250000 0.462557 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500001 -0.000000 V\n0.056728 0.750000 0.806728 O\n0.000000 0.301767 0.698233 O\n0.500001 0.801768 0.698233 O\n0.500000 0.198233 0.301768 O\n0.000000 0.698233 0.301768 O\n0.943273 0.250001 0.193273 O\n0.543959 0.250000 0.793959 F\n0.456042 0.750001 0.206041 F\n",
"nsites": 12,
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"elements": [
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"F"
],
"chemical_system": "F-O-V",
"density": 4.440909250395335,
"density_atomic": 0.09501602364319936,
"volume": 126.29448739153676,
"volume_molar": 6.338026502365664,
"formula_full": "V4 O6 F2",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
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"spacegroup": 74
},
{
"id": "jvasp-71754",
"created_at": "2022-09-04T14:36:22.192129Z",
"updated_at": "2022-09-04T14:36:22.192150Z",
"structure_string": "Mn1 Be1 Cr2\n1.0\n-1.646639 1.646639 3.881774\n1.646639 -1.646639 3.881774\n1.646639 1.646639 -3.881774\nMn Be Cr\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Cr\n0.250000 0.750000 0.500000 Cr\n",
"nsites": 4,
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"elements": [
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"Be",
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],
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"density": 6.624033036786576,
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"volume": 42.10047857919581,
"volume_molar": 6.33837520168205,
"formula_full": "Mn1 Be1 Cr2",
"formula_reduced": "MnBeCr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.934777035344827,
"spacegroup": 119
},
{
"id": "jvasp-119527",
"created_at": "2022-09-04T14:38:35.003812Z",
"updated_at": "2022-09-04T14:38:35.003842Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.237982 -0.020401 0.001268\n0.037470 7.474937 -0.023814\n-0.001207 0.017385 5.376351\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.994233 0.249871 0.032073 La\n0.494240 0.749839 0.467919 La\n0.528906 0.248462 0.556742 Mg\n0.028925 0.748552 0.943276 Mg\n0.502194 0.500972 0.997047 Fe\n0.002221 0.000974 0.502947 Fe\n0.001931 0.498865 0.498724 Ni\n0.501950 0.998857 0.001289 Ni\n0.766738 0.054906 0.756307 O\n0.266606 0.554956 0.743803 O\n0.431300 0.254693 0.954866 O\n0.931312 0.754703 0.545127 O\n0.698206 0.054513 0.301999 O\n0.128101 0.244513 0.486268 O\n0.687589 0.443256 0.292887 O\n0.187590 0.943275 0.207065 O\n0.260883 0.949910 0.738748 O\n0.628119 0.744494 0.013725 O\n0.198208 0.554531 0.198063 O\n0.760743 0.449863 0.761134 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-La-Mg-Ni-O",
"density": 5.8963420410168395,
"density_atomic": 0.0950074946831571,
"volume": 210.50970838351762,
"volume_molar": 6.338595476160475,
"formula_full": "La2 Mg2 Fe2 Ni2 O12",
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"formula_anonymous": "ABCDE6",
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"spacegroup": 7
},
{
"id": "jvasp-48423",
"created_at": "2022-09-04T14:35:43.868775Z",
"updated_at": "2022-09-04T14:35:43.868802Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n-5.081110 0.048005 0.667814\n2.361236 4.799615 -1.701393\n1.291963 0.000293 -8.765507\nLi Co O F\n3 5 1 11\ndirect\n0.790237 0.625646 0.942695 Li\n0.290629 0.146686 0.418440 Li\n0.212766 0.360322 0.071063 Li\n0.483189 0.125073 0.840240 Co\n0.978435 0.643990 0.342819 Co\n0.011540 0.390535 0.659890 Co\n0.515352 0.866699 0.157389 Co\n0.748043 0.867234 0.575371 Co\n0.964760 0.718710 0.531947 O\n0.443361 0.879077 0.373236 F\n0.064022 0.636442 0.132640 F\n0.036500 0.274578 0.464516 F\n0.517806 0.758619 0.960326 F\n0.024042 0.970152 0.786327 F\n0.930573 0.375541 0.877440 F\n0.561756 0.106108 0.625120 F\n0.527812 0.476344 0.279221 F\n0.460670 0.512303 0.713381 F\n0.471661 0.231034 0.034941 F\n0.966838 0.034882 0.213005 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.263273979606159,
"density_atomic": 0.09500618915203002,
"volume": 210.51260111060517,
"volume_molar": 6.338682578208984,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
"formula_anonymous": "AB3C5D11",
"energy_above_hull": 1.1161195553749998,
"spacegroup": 1
},
{
"id": "jvasp-34790",
"created_at": "2022-09-04T14:37:13.926930Z",
"updated_at": "2022-09-04T14:37:13.926954Z",
"structure_string": "Sr1 H12 Cl2 O6\n1.0\n3.967803 -6.872437 -0.000000\n3.967803 6.872437 0.000000\n0.000000 -0.000000 4.053107\nSr H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.551116 0.900850 0.898177 H\n0.099149 0.650266 0.898177 H\n0.448883 0.349733 0.101824 H\n0.650266 0.099149 0.101824 H\n0.900850 0.551116 0.101824 H\n0.349733 0.448883 0.898177 H\n0.114219 0.357340 0.482199 H\n0.243120 0.885780 0.482199 H\n0.756879 0.642659 0.517802 H\n0.357340 0.114219 0.517802 H\n0.885780 0.243120 0.517802 H\n0.642659 0.756879 0.482199 H\n0.666667 0.333332 0.421264 Cl\n0.333332 0.666667 0.578737 Cl\n-0.000000 0.674062 0.000000 O\n0.224595 -0.000000 0.500000 O\n-0.000000 0.224595 0.500000 O\n0.775405 0.775405 0.500000 O\n0.674062 -0.000000 0.000000 O\n0.325937 0.325937 0.000000 O\n",
"nsites": 21,
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-H-O-Sr",
"density": 2.002899273457158,
"density_atomic": 0.09500366535993014,
"volume": 221.04410309264978,
"volume_molar": 6.338850966628039,
"formula_full": "Sr1 H12 Cl2 O6",
"formula_reduced": "SrH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 150
},
{
"id": "jvasp-31979",
"created_at": "2022-09-04T14:38:06.903207Z",
"updated_at": "2022-09-04T14:38:06.903229Z",
"structure_string": "Si1 H2 O1\n1.0\n3.096698 -0.150705 0.445909\n-1.678863 2.907878 0.000000\n0.712892 0.411589 4.951698\nSi H O\n1 2 1\ndirect\n0.463182 0.731591 0.256687 Si\n0.467272 0.733635 0.712530 H\n0.808090 0.404044 0.208510 H\n0.203591 0.601796 0.612274 O\n",
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"elements": [
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],
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"density": 1.8181762033576363,
"density_atomic": 0.09500327783509016,
"volume": 42.10381042792368,
"volume_molar": 6.338876823232807,
"formula_full": "Si1 H2 O1",
"formula_reduced": "SiH2O",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.566868025,
"spacegroup": 8
},
{
"id": "jvasp-93459",
"created_at": "2022-09-04T14:36:02.600576Z",
"updated_at": "2022-09-04T14:36:02.600600Z",
"structure_string": "Mn2 O4\n1.0\n2.848228 0.000000 -0.000001\n-0.000001 5.867008 -0.000005\n-0.000001 -0.000003 3.779488\nMn O\n2 4\ndirect\n1.000000 0.960415 1.000002 Mn\n0.500001 0.289586 0.500002 Mn\n0.000000 0.041034 0.500000 O\n0.500001 0.208967 1.000001 O\n1.000001 0.477118 0.500001 O\n0.500001 0.772883 1.000000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.571498332612588,
"density_atomic": 0.09500070925950495,
"volume": 63.15742321049768,
"volume_molar": 6.339048210208469,
"formula_full": "Mn2 O4",
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"formula_anonymous": "AB2",
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"spacegroup": 59
},
{
"id": "jvasp-67848",
"created_at": "2022-09-04T14:36:03.195160Z",
"updated_at": "2022-09-04T14:36:03.195188Z",
"structure_string": "Be1 Co1 Cu2\n1.0\n-1.938795 1.938795 2.800588\n1.938795 -1.938795 2.800588\n1.938795 1.938795 -2.800588\nBe Co Cu\n1 1 2\ndirect\n0.500000 0.500000 -0.000000 Be\n0.749999 0.250000 0.499999 Co\n0.000000 0.000000 0.000000 Cu\n0.250000 0.749999 0.499999 Cu\n",
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],
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"volume": 42.10881277675436,
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"formula_full": "Be1 Co1 Cu2",
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"spacegroup": 216
},
{
"id": "jvasp-113244",
"created_at": "2022-09-04T14:38:47.649118Z",
"updated_at": "2022-09-04T14:38:47.649145Z",
"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n5.233012 0.025341 0.366565\n-2.383793 4.658603 0.366565\n0.117639 0.193392 10.368761\nLi Mn Sb O\n6 5 1 12\ndirect\n0.406023 0.072045 0.711836 Li\n0.259997 0.259997 0.283654 Li\n0.927954 0.593976 0.288165 Li\n0.072045 0.406023 0.711836 Li\n0.740003 0.740002 0.716347 Li\n0.593977 0.927954 0.288165 Li\n0.834967 0.165032 0.500000 Mn\n0.500000 0.499999 0.500000 Mn\n0.165033 0.834966 0.500000 Mn\n0.666547 0.333453 0.000000 Mn\n0.333453 0.666546 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.660492 0.991095 0.106724 O\n0.008905 0.339507 0.893276 O\n0.572440 0.246129 0.386414 O\n0.090687 0.090687 0.616581 O\n0.753870 0.427559 0.613587 O\n0.295516 0.295516 0.098355 O\n0.704484 0.704483 0.901646 O\n0.246129 0.572440 0.386414 O\n0.909313 0.909312 0.383420 O\n0.427559 0.753870 0.613587 O\n0.991095 0.660492 0.106724 O\n0.339508 0.008904 0.893276 O\n",
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"formula_full": "Li6 Mn5 Sb1 O12",
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"formula_anonymous": "AB5C6D12",
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"spacegroup": 12
},
{
"id": "jvasp-102675",
"created_at": "2022-09-04T14:36:56.056588Z",
"updated_at": "2022-09-04T14:36:56.056603Z",
"structure_string": "Ta1 Ti1 C1 N1\n1.0\n2.961111 -0.002859 4.490125\n1.345136 2.637953 4.490125\n-0.004673 -0.002859 5.378603\nTa Ti C N\n1 1 1 1\ndirect\n0.747207 0.747204 0.747203 Ta\n0.253993 0.253992 0.253992 Ti\n0.997942 0.997937 0.997936 C\n0.500863 0.500861 0.500860 N\n",
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],
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"volume": 42.11056899280024,
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"formula_full": "Ta1 Ti1 C1 N1",
"formula_reduced": "TaTiCN",
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"spacegroup": 160
},
{
"id": "jvasp-104794",
"created_at": "2022-09-04T14:36:51.437110Z",
"updated_at": "2022-09-04T14:36:51.437126Z",
"structure_string": "Fe2 Pt2 O4\n1.0\n2.822179 -0.000714 -0.000336\n0.001010 4.709607 -1.323746\n0.000708 0.079879 6.314191\nFe Pt O\n2 2 4\ndirect\n0.500001 0.000001 0.500000 Fe\n1.000000 0.500001 0.499999 Fe\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 -0.000000 Pt\n-0.000002 0.110937 0.332586 O\n0.499998 0.610937 0.332586 O\n0.000004 0.889064 0.667413 O\n0.500004 0.389064 0.667413 O\n",
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],
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"density": 11.156455240279783,
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"volume": 84.2225697694655,
"volume_molar": 6.340002129008024,
"formula_full": "Fe2 Pt2 O4",
"formula_reduced": "FePtO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.445628475,
"spacegroup": 166
}
]
}