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{
"id": "jvasp-12450",
"created_at": "2022-09-04T14:37:20.144715Z",
"updated_at": "2022-09-04T14:37:20.144732Z",
"structure_string": "Pb2 C4 O8\n1.0\n-5.548317 0.036103 -0.006426\n2.291771 5.215189 -0.017979\n-0.188723 -2.459804 -6.371017\nPb C O\n2 4 8\ndirect\n0.268145 0.088287 0.257166 Pb\n0.731855 0.911714 0.742835 Pb\n0.123484 0.621812 0.494418 C\n0.876517 0.378189 0.505583 C\n0.354180 0.457024 0.955686 C\n0.645820 0.542977 0.044315 C\n0.878304 0.143299 0.433000 O\n0.121696 0.856702 0.567001 O\n0.308704 0.604590 0.873323 O\n0.691296 0.395411 0.126678 O\n0.181188 0.240540 0.974944 O\n0.818813 0.759461 0.025057 O\n0.683766 0.424979 0.585479 O\n0.316235 0.575022 0.414522 O\n",
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"formula_full": "Pb2 C4 O8",
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{
"id": "jvasp-30380",
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"updated_at": "2022-09-04T14:37:20.176627Z",
"structure_string": "Nb1 V3 O10\n1.0\n6.703585 0.000000 0.000000\n0.000000 6.703585 0.000000\n-0.000000 -0.000000 4.148074\nNb V O\n1 3 10\ndirect\n0.750001 0.250000 0.500000 Nb\n0.250000 0.250000 0.656800 V\n0.750001 0.750001 0.343199 V\n0.250000 0.750001 0.500000 V\n0.033081 0.750001 0.270650 O\n0.250000 0.250000 0.265665 O\n0.250000 0.533082 0.729349 O\n0.250000 0.966919 0.729349 O\n0.466919 0.750001 0.270650 O\n0.521513 0.250000 0.760450 O\n0.750001 0.021512 0.239549 O\n0.750001 0.478488 0.239549 O\n0.750001 0.750001 0.734334 O\n0.978488 0.250000 0.760450 O\n",
"nsites": 14,
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"elements": [
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"V",
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],
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"density": 3.6142650780343613,
"density_atomic": 0.07510473173830468,
"volume": 186.4063644988664,
"volume_molar": 8.018324039800289,
"formula_full": "Nb1 V3 O10",
"formula_reduced": "NbV3O10",
"formula_anonymous": "AB3C10",
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"spacegroup": 115
},
{
"id": "jvasp-13821",
"created_at": "2022-09-04T14:37:26.667957Z",
"updated_at": "2022-09-04T14:37:26.667986Z",
"structure_string": "Na4 Mn2 O8\n1.0\n2.888390 -5.002839 -0.000000\n2.888390 5.002839 -0.000000\n-0.000000 0.000000 6.668507\nNa Mn O\n4 2 8\ndirect\n0.666667 0.333333 0.398785 Na\n0.333333 0.666667 0.898785 Na\n0.000000 0.000000 0.505260 Na\n0.000000 0.000000 0.005260 Na\n0.666667 0.333333 0.830356 Mn\n0.333333 0.666667 0.330356 Mn\n0.822966 0.177034 0.743884 O\n0.177034 0.354066 0.243884 O\n0.645934 0.822966 0.243884 O\n0.354066 0.177034 0.743884 O\n0.822966 0.645934 0.743884 O\n0.177034 0.822966 0.243884 O\n0.333333 0.666667 0.573943 O\n0.666667 0.333333 0.073943 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.841899849819812,
"density_atomic": 0.07264355161565743,
"volume": 192.7218547087457,
"volume_molar": 8.28998668988811,
"formula_full": "Na4 Mn2 O8",
"formula_reduced": "Na2MnO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 186
},
{
"id": "jvasp-10048",
"created_at": "2022-09-04T14:37:26.898893Z",
"updated_at": "2022-09-04T14:37:26.898900Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n6.025909 0.037588 -0.091020\n3.045506 5.199796 -0.091020\n2.949487 1.702887 4.816493\nMn Zn O\n4 2 8\ndirect\n0.989965 0.989966 0.010035 Mn\n0.260035 0.260035 0.239965 Mn\n0.625000 0.625001 0.125000 Mn\n0.625000 0.625001 0.625000 Mn\n0.125000 0.625001 0.625000 Zn\n0.625000 0.125001 0.625000 Zn\n0.402247 0.402247 0.358082 O\n0.404390 0.848250 0.373681 O\n0.402247 0.402248 0.837426 O\n0.848249 0.404390 0.373681 O\n0.401751 0.845612 0.876319 O\n0.845611 0.401752 0.876319 O\n0.847754 0.847755 0.412573 O\n0.847754 0.847755 0.891917 O\n",
"nsites": 14,
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"elements": [
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"Zn",
"O"
],
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"density": 5.220784030876724,
"density_atomic": 0.09197576066056194,
"volume": 152.21401703506677,
"volume_molar": 6.547530258787214,
"formula_full": "Mn4 Zn2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-33000",
"created_at": "2022-09-04T14:37:27.283107Z",
"updated_at": "2022-09-04T14:37:27.283130Z",
"structure_string": "H4 S2 O8\n1.0\n3.718881 2.278998 -1.754772\n-3.718881 2.278998 1.754772\n-0.516208 0.000000 8.554645\nH S O\n4 2 8\ndirect\n0.714413 0.541016 0.616596 H\n0.458985 0.285588 0.116596 H\n0.293171 0.762886 0.895901 H\n0.237115 0.706830 0.395901 H\n0.885752 0.933787 0.747637 S\n0.066214 0.114249 0.247637 S\n0.734263 0.715841 0.894571 O\n0.684423 0.756174 0.588448 O\n0.243827 0.315578 0.088448 O\n0.284160 0.265738 0.394571 O\n0.258908 0.963127 0.799100 O\n0.917354 0.281301 0.671133 O\n0.718700 0.082646 0.171134 O\n0.036875 0.741092 0.299101 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "H-O-S",
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"density_atomic": 0.09937677226639786,
"volume": 140.87799070863767,
"volume_molar": 6.059907785952772,
"formula_full": "H4 S2 O8",
"formula_reduced": "H2SO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 9
},
{
"id": "jvasp-40636",
"created_at": "2022-09-04T14:37:26.973476Z",
"updated_at": "2022-09-04T14:37:26.973501Z",
"structure_string": "Si4 O10\n1.0\n-3.008464 6.344778 2.516483\n3.008464 -6.344778 2.516483\n3.008464 6.344778 -2.516483\nSi O\n4 10\ndirect\n0.566606 0.052919 0.719018 Si\n0.333900 0.847586 0.280981 Si\n0.833901 0.052919 0.986313 Si\n0.066605 0.847586 0.013686 Si\n0.497559 0.997558 0.499999 O\n0.997558 0.997558 0.000000 O\n0.278585 0.828673 0.817065 O\n0.011607 0.461518 0.182934 O\n0.511607 0.828673 0.050088 O\n0.778586 0.461518 0.949911 O\n0.722806 0.918625 0.580793 O\n0.337834 0.142013 0.419206 O\n0.837833 0.918625 0.695820 O\n0.222806 0.142013 0.304180 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.353633894357978,
"density_atomic": 0.07286396385318314,
"volume": 192.1388744127238,
"volume_molar": 8.26490962272418,
"formula_full": "Si4 O10",
"formula_reduced": "Si2O5",
"formula_anonymous": "A2B5",
"energy_above_hull": 2.6731521,
"spacegroup": 46
},
{
"id": "jvasp-10067",
"created_at": "2022-09-04T14:37:27.037039Z",
"updated_at": "2022-09-04T14:37:27.037062Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n6.049463 -0.070728 0.026304\n2.963479 5.274353 0.026304\n3.025790 1.746941 4.941095\nCa Ni O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.991977 0.991977 0.008022 Ni\n0.258023 0.258023 0.241977 Ni\n0.625000 0.625000 0.124999 Ni\n0.625000 0.624999 0.625000 Ni\n0.399402 0.399402 0.338201 O\n0.414510 0.871848 0.356821 O\n0.399402 0.399401 0.862995 O\n0.871848 0.414509 0.356821 O\n0.378152 0.835490 0.893179 O\n0.835491 0.378151 0.893179 O\n0.850598 0.850598 0.387004 O\n0.850598 0.850597 0.911798 O\n",
"nsites": 14,
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"elements": [
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"Ni",
"O"
],
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"density": 4.651375334706025,
"density_atomic": 0.08853812611987551,
"volume": 158.12397001767135,
"volume_molar": 6.801748606974547,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-44564",
"created_at": "2022-09-04T14:37:27.119506Z",
"updated_at": "2022-09-04T14:37:27.119543Z",
"structure_string": "Li2 Tl2 P2 H2 O6\n1.0\n7.100756 2.542294 -0.005895\n-7.100756 2.542294 0.005895\n0.071691 0.000000 5.392327\nLi Tl P H O\n2 2 2 2 6\ndirect\n0.297685 0.802168 0.815892 Li\n0.802167 0.297685 0.184109 Li\n0.110528 0.928569 0.250610 Tl\n0.928569 0.110528 0.749390 Tl\n0.416475 0.699053 0.305835 P\n0.699053 0.416475 0.694166 P\n0.395943 0.503117 0.225016 H\n0.503117 0.395943 0.774984 H\n0.206888 0.640811 0.146097 O\n0.341933 0.643888 0.583391 O\n0.721228 0.990699 0.260131 O\n0.990699 0.721228 0.739868 O\n0.643888 0.341933 0.416610 O\n0.640811 0.206888 0.853904 O\n",
"nsites": 14,
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"elements": [
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"Tl",
"P",
"H",
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],
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"density": 4.969177048491337,
"density_atomic": 0.07190956538416962,
"volume": 194.68898087766777,
"volume_molar": 8.374603194759025,
"formula_full": "Li2 Tl2 P2 H2 O6",
"formula_reduced": "LiTlPHO3",
"formula_anonymous": "ABCDE3",
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"spacegroup": 5
},
{
"id": "jvasp-9076",
"created_at": "2022-09-04T14:37:27.179628Z",
"updated_at": "2022-09-04T14:37:27.179650Z",
"structure_string": "Sr5 Al9\n1.0\n5.707670 0.001721 10.977701\n2.684672 5.036868 10.977701\n0.002866 0.001721 12.372850\nSr Al\n5 9\ndirect\n0.500000 0.500000 0.500000 Sr\n0.216635 0.216635 0.216635 Sr\n0.783365 0.783365 0.783365 Sr\n0.316633 0.316633 0.316633 Sr\n0.683367 0.683367 0.683366 Sr\n0.000000 0.000000 0.000000 Al\n0.124675 0.124675 0.124675 Al\n0.875326 0.875325 0.875325 Al\n0.237379 0.723251 0.237379 Al\n0.237379 0.237379 0.723250 Al\n0.723251 0.237379 0.237379 Al\n0.276750 0.762621 0.762621 Al\n0.762622 0.276749 0.762621 Al\n0.762621 0.762621 0.276749 Al\n",
"nsites": 14,
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"elements": [
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],
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"volume": 355.43165214558525,
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{
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"created_at": "2022-09-04T14:37:27.197109Z",
"updated_at": "2022-09-04T14:37:27.197134Z",
"structure_string": "Li2 Cr1 Co3 O8\n1.0\n-2.852844 1.647090 4.658676\n-0.000000 3.294181 -4.658676\n-2.824217 -1.630563 -4.646989\nLi Cr Co O\n2 1 3 8\ndirect\n0.876606 0.123394 0.629817 Li\n0.123393 0.876607 0.370183 Li\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.738700 0.712239 0.765162 O\n0.738700 0.261301 0.765161 O\n0.263777 0.736224 0.791334 O\n0.287762 0.261301 0.765162 O\n0.712238 0.738700 0.234838 O\n0.736223 0.263777 0.208666 O\n0.261300 0.738700 0.234838 O\n0.261300 0.287761 0.234838 O\n",
"nsites": 14,
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],
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},
{
"id": "jvasp-9296",
"created_at": "2022-09-04T14:37:27.206885Z",
"updated_at": "2022-09-04T14:37:27.206911Z",
"structure_string": "Ba1 Zn1 Sn4 O8\n1.0\n2.988763 -5.176690 -0.000000\n2.988763 5.176690 -0.000000\n-0.000000 -0.000000 6.928652\nBa Zn Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333332 0.666666 0.708187 Sn\n0.666666 0.333332 0.708187 Sn\n0.333332 0.666666 0.291812 Sn\n0.666666 0.333332 0.291812 Sn\n0.289789 0.289789 0.696084 O\n0.710210 -0.000000 0.696084 O\n-0.000000 0.710210 0.696084 O\n0.710210 0.710210 0.303916 O\n-0.000000 0.289789 0.303916 O\n0.289789 -0.000000 0.303916 O\n0.333332 0.666666 0.000000 O\n0.666666 0.333332 0.000000 O\n",
"nsites": 14,
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],
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"volume": 214.39881530660924,
"volume_molar": 9.222427461097451,
"formula_full": "Ba1 Zn1 Sn4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-53112",
"created_at": "2022-09-04T14:37:27.307173Z",
"updated_at": "2022-09-04T14:37:27.307208Z",
"structure_string": "Yb3 Sm3 S8\n1.0\n6.874234 -0.018294 -2.398681\n-3.465628 5.932085 -2.433956\n0.032905 0.013565 7.288558\nYb Sm S\n3 3 8\ndirect\n0.125321 0.747632 0.874468 Yb\n0.249999 0.626358 0.376358 Yb\n0.374677 0.249146 0.622311 Yb\n0.749999 0.873592 0.123591 Sm\n0.625075 0.376228 0.252413 Sm\n0.874923 0.127338 0.751152 Sm\n0.996479 0.854387 0.498237 S\n0.503519 0.001757 0.857908 S\n0.146818 0.142103 0.141299 S\n0.353180 0.494480 0.995285 S\n0.642561 0.649228 0.647243 S\n0.503364 0.001449 0.354978 S\n0.857438 0.504682 0.006666 S\n0.996635 0.351614 0.498084 S\n",
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"elements": [
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],
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"density": 6.845640036289529,
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"volume_molar": 12.7998049339547,
"formula_full": "Yb3 Sm3 S8",
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"formula_anonymous": "A3B3C8",
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}
]
}