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"results": [
{
"id": "jvasp-30177",
"created_at": "2022-09-04T14:37:50.470282Z",
"updated_at": "2022-09-04T14:37:50.470297Z",
"structure_string": "Nb4 O4 F12\n1.0\n8.851324 -0.229145 -0.452727\n-2.445005 4.685080 -0.098623\n-1.611903 -2.082249 7.642002\nNb O F\n4 4 12\ndirect\n0.210123 0.529329 0.514573 Nb\n0.367184 0.372440 0.135927 Nb\n0.632816 0.627561 0.864073 Nb\n0.789878 0.470672 0.485427 Nb\n0.391546 0.561397 0.699126 O\n0.320827 0.529234 0.321664 O\n0.679174 0.470767 0.678336 O\n0.608455 0.438603 0.300874 O\n0.951636 0.891165 0.620483 F\n0.698485 0.053287 0.467675 F\n0.247941 0.953991 0.114627 F\n0.459586 0.245020 0.917636 F\n0.540415 0.754981 0.082364 F\n0.173656 0.320551 0.943339 F\n0.301516 0.946714 0.532324 F\n0.048364 0.108836 0.379517 F\n0.826345 0.679450 0.056661 F\n0.050712 0.510336 0.658750 F\n0.752060 0.046010 0.885373 F\n0.949289 0.489665 0.341250 F\n",
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"volume_molar": 9.185208616592723,
"formula_full": "Nb4 O4 F12",
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"spacegroup": 2
},
{
"id": "jvasp-116818",
"created_at": "2022-09-04T14:38:44.497564Z",
"updated_at": "2022-09-04T14:38:44.497589Z",
"structure_string": "Li2 Fe4 O2 F10\n1.0\n8.785104 -0.017496 1.436223\n-7.509800 4.558647 1.436223\n-0.000167 -0.000594 5.288120\nLi Fe O F\n2 4 2 10\ndirect\n0.453843 0.546157 0.499999 Li\n0.220774 0.779226 -0.000001 Li\n0.963495 0.036504 0.500000 Fe\n0.620669 0.379331 0.500000 Fe\n0.288311 0.711690 0.499999 Fe\n0.042922 0.957079 -0.000001 Fe\n0.273116 0.193768 0.551120 O\n0.806232 0.726884 0.448879 O\n0.628841 0.868418 0.499050 F\n0.965545 0.554945 0.464575 F\n0.131583 0.371160 0.500948 F\n0.088008 0.507386 0.904617 F\n0.445055 0.034455 0.535424 F\n0.193661 0.266633 0.048548 F\n0.395634 0.138871 0.949562 F\n0.492615 0.911993 0.095381 F\n0.861129 0.604366 0.050437 F\n0.733367 0.806339 0.951450 F\n",
"nsites": 18,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.612480692660703,
"density_atomic": 0.08526772276602457,
"volume": 211.09980911994293,
"volume_molar": 7.062626471830156,
"formula_full": "Li2 Fe4 O2 F10",
"formula_reduced": "LiFe2OF5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 0.9716151013888884,
"spacegroup": 5
},
{
"id": "jvasp-123674",
"created_at": "2022-09-04T14:38:55.197848Z",
"updated_at": "2022-09-04T14:38:55.197867Z",
"structure_string": "K1 Se2\n1.0\n2.855516 -4.082112 -0.308446\n2.107457 3.650220 -0.000000\n-0.590997 0.341212 4.806422\nK Se\n1 2\ndirect\n0.000000 0.333436 0.166667 K\n0.728245 0.697405 0.614474 Se\n0.271756 -0.030840 0.718858 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "K-Se",
"density": 3.6125771274437843,
"density_atomic": 0.033127046536298124,
"volume": 90.56044270994173,
"volume_molar": 18.178924442906165,
"formula_full": "K1 Se2",
"formula_reduced": "KSe2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-9510",
"created_at": "2022-09-04T14:37:09.057001Z",
"updated_at": "2022-09-04T14:37:09.057021Z",
"structure_string": "Mg2 Fe2 P2 O10\n1.0\n5.325459 0.040586 -0.008478\n-1.033583 5.232879 0.047639\n-1.777667 -2.123690 6.279611\nMg Fe P O\n2 2 2 10\ndirect\n0.384875 0.238426 0.809213 Mg\n0.757121 0.887788 0.319070 Mg\n-0.003263 0.508671 0.510273 Fe\n0.014689 0.484239 0.011628 Fe\n0.637361 0.827079 0.756097 P\n0.342970 0.130639 0.256960 P\n0.657682 0.604375 0.863165 O\n0.803642 0.809671 0.601803 O\n0.308613 0.284845 0.092218 O\n0.127104 0.154879 0.369545 O\n0.631622 0.233137 0.422997 O\n0.336265 0.835550 0.149080 O\n0.339865 0.816513 0.637082 O\n0.730080 0.109364 0.923992 O\n0.914770 0.579348 0.258609 O\n0.084591 0.414227 0.751135 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Fe",
"P",
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],
"chemical_system": "Fe-Mg-O-P",
"density": 3.612597252040684,
"density_atomic": 0.09106522573825424,
"volume": 175.69824123632296,
"volume_molar": 6.612997125059833,
"formula_full": "Mg2 Fe2 P2 O10",
"formula_reduced": "MgFePO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.28888219375,
"spacegroup": 1
},
{
"id": "jvasp-116790",
"created_at": "2022-09-04T14:38:44.447314Z",
"updated_at": "2022-09-04T14:38:44.447348Z",
"structure_string": "V4 P4 O16\n1.0\n4.765353 -0.000000 0.000000\n0.000000 5.714412 0.000000\n-0.000000 -0.000000 9.851712\nV P O\n4 4 16\ndirect\n0.550597 0.750000 0.269759 V\n0.949402 0.750000 0.769759 V\n0.449402 0.250000 0.730241 V\n0.050598 0.250000 0.230241 V\n0.111694 0.750000 0.088253 P\n0.388306 0.750000 0.588253 P\n0.888306 0.250000 0.911747 P\n0.611694 0.250000 0.411747 P\n0.820839 0.250000 0.062240 O\n0.179160 0.750000 0.937760 O\n0.702950 0.750000 0.612380 O\n0.260678 0.959845 0.165998 O\n0.297050 0.250000 0.387620 O\n0.797049 0.750000 0.112380 O\n0.760678 0.040154 0.334002 O\n0.239321 0.959845 0.665998 O\n0.239321 0.540154 0.665998 O\n0.739321 0.040154 0.834002 O\n0.679160 0.250000 0.562239 O\n0.260678 0.540154 0.165998 O\n0.760678 0.459846 0.334002 O\n0.202950 0.250000 0.887620 O\n0.739321 0.459846 0.834002 O\n0.320839 0.750000 0.437760 O\n",
"nsites": 24,
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"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.6126370462277158,
"density_atomic": 0.0894608268928024,
"volume": 268.27384491715367,
"volume_molar": 6.731595234656292,
"formula_full": "V4 P4 O16",
"formula_reduced": "VPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.749725616666667,
"spacegroup": 62
},
{
"id": "jvasp-21300",
"created_at": "2022-09-04T14:36:47.372009Z",
"updated_at": "2022-09-04T14:36:47.372036Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n5.348505 0.140080 1.253231\n1.467332 7.065121 0.703999\n0.118031 0.027594 7.249132\nMg Si Sn O\n2 4 2 12\ndirect\n0.750001 0.296252 0.703747 Mg\n0.250001 0.703748 0.296253 Mg\n0.217886 0.173398 0.364228 Si\n0.282113 0.635771 0.826601 Si\n0.717886 0.364228 0.173398 Si\n0.782115 0.826601 0.635771 Si\n0.249999 0.148891 0.851109 Sn\n0.749999 0.851110 0.148890 Sn\n0.672670 0.052085 0.669652 O\n0.827331 0.330346 0.947914 O\n0.619617 0.588083 0.227296 O\n0.880383 0.772705 0.411917 O\n0.380382 0.411915 0.772704 O\n0.048188 0.739931 0.717249 O\n0.951812 0.260068 0.282750 O\n0.548189 0.717249 0.739932 O\n0.327330 0.947914 0.330347 O\n0.451812 0.282752 0.260067 O\n0.119618 0.227294 0.588083 O\n0.172670 0.669654 0.052086 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Si",
"Sn",
"O"
],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.612733195248184,
"density_atomic": 0.07370489513476303,
"volume": 271.35239746873975,
"volume_molar": 8.170611665601093,
"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.171876895,
"spacegroup": 15
},
{
"id": "jvasp-51238",
"created_at": "2022-09-04T14:36:59.034072Z",
"updated_at": "2022-09-04T14:36:59.034096Z",
"structure_string": "Ba1 Y1 Sc1\n1.0\n-0.000000 3.964565 3.964565\n3.964565 0.000000 3.964565\n3.964565 3.964565 -0.000000\nBa Y Sc\n1 1 1\ndirect\n0.500001 0.500001 0.500001 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Sc\n",
"nsites": 3,
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"elements": [
"Ba",
"Y",
"Sc"
],
"chemical_system": "Ba-Sc-Y",
"density": 3.613301176619603,
"density_atomic": 0.024071581883688006,
"volume": 124.62828635424812,
"volume_molar": 25.01763610342898,
"formula_full": "Ba1 Y1 Sc1",
"formula_reduced": "BaYSc",
"formula_anonymous": "ABC",
"energy_above_hull": 1.82477889,
"spacegroup": 216
},
{
"id": "jvasp-118487",
"created_at": "2022-09-04T14:38:50.755589Z",
"updated_at": "2022-09-04T14:38:50.755610Z",
"structure_string": "Sc1 H1 O2\n1.0\n1.552060 0.896082 4.293367\n-1.552060 0.896082 4.293367\n-0.000000 -1.792165 4.293367\nSc H O\n1 1 2\ndirect\n0.500001 0.500001 0.500001 Sc\n0.000000 0.000000 0.000000 H\n0.250876 0.250876 0.250876 O\n0.749126 0.749126 0.749126 O\n",
"nsites": 4,
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"elements": [
"Sc",
"H",
"O"
],
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"density": 3.6135162790440774,
"density_atomic": 0.11164886324531414,
"volume": 35.826607488257416,
"volume_molar": 5.393821831188905,
"formula_full": "Sc1 H1 O2",
"formula_reduced": "ScHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.0464305625000003,
"spacegroup": 166
},
{
"id": "jvasp-30630",
"created_at": "2022-09-04T14:37:20.065105Z",
"updated_at": "2022-09-04T14:37:20.065134Z",
"structure_string": "Mg4 Cr2 N4\n1.0\n4.105987 0.000000 1.650171\n1.391026 4.617790 2.472205\n-0.128988 0.174104 6.254331\nMg Cr N\n4 2 4\ndirect\n0.674759 0.258554 0.391931 Mg\n0.325243 0.741445 0.608070 Mg\n0.021039 0.714482 0.243440 Mg\n0.978962 0.285517 0.756561 Mg\n0.361089 0.151161 0.126661 Cr\n0.638912 0.848838 0.873339 Cr\n0.178918 0.250968 0.391199 N\n0.821083 0.749032 0.608802 N\n0.487040 0.249561 0.776358 N\n0.512961 0.750438 0.223642 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cr-Mg-N",
"density": 3.613804531098221,
"density_atomic": 0.08460163339509195,
"volume": 118.20102755344834,
"volume_molar": 7.118232259035043,
"formula_full": "Mg4 Cr2 N4",
"formula_reduced": "Mg2CrN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.7166844,
"spacegroup": 12
},
{
"id": "jvasp-42735",
"created_at": "2022-09-04T14:35:45.672532Z",
"updated_at": "2022-09-04T14:35:45.672549Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n0.000000 4.782624 -0.003677\n9.935683 0.000000 0.000000\n0.000000 -0.004677 -5.954962\nLi Mn Si O\n4 4 4 16\ndirect\n0.750038 0.294676 0.727431 Li\n0.250019 0.799467 0.772580 Li\n0.749979 0.299467 0.227421 Li\n0.249961 0.794676 0.272569 Li\n0.731731 0.023251 0.004698 Mn\n0.231739 0.070879 0.495304 Mn\n0.768260 0.570879 0.504696 Mn\n0.268268 0.523250 0.995302 Mn\n0.813033 0.703818 0.021572 Si\n0.313036 0.390310 0.478426 Si\n0.686963 0.890310 0.521574 Si\n0.186966 0.203818 0.978428 Si\n0.020689 0.124479 0.186063 O\n0.966430 0.635642 0.245485 O\n0.466437 0.458486 0.254525 O\n0.563770 0.735124 0.515598 O\n0.972852 0.399953 0.487021 O\n0.520688 0.969650 0.313934 O\n0.479310 0.469651 0.686066 O\n0.527151 0.194177 0.987014 O\n0.436229 0.235124 0.484402 O\n0.533561 0.958486 0.745476 O\n0.033568 0.135642 0.754515 O\n0.979309 0.624479 0.813937 O\n0.472847 0.694177 0.012986 O\n0.063786 0.359005 0.984406 O\n0.027146 0.899953 0.512979 O\n0.936213 0.859005 0.015594 O\n",
"nsites": 28,
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],
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"density": 3.6139306922648795,
"density_atomic": 0.09894977452579054,
"volume": 282.9718423734458,
"volume_molar": 6.086058092462225,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-115869",
"created_at": "2022-09-04T14:38:40.500132Z",
"updated_at": "2022-09-04T14:38:40.500169Z",
"structure_string": "I1 Cl1 O1\n1.0\n3.174687 -0.000000 0.000000\n0.000000 3.174687 0.000000\n-0.000000 0.000000 8.131237\nI Cl O\n1 1 1\ndirect\n0.000000 0.000000 0.643006 I\n0.000000 0.000000 0.231551 Cl\n0.000000 0.000000 0.038583 O\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.03660688778421617,
"volume": 81.95179053963481,
"volume_molar": 16.45084060545724,
"formula_full": "I1 Cl1 O1",
"formula_reduced": "IClO",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-122109",
"created_at": "2022-09-04T14:38:55.357740Z",
"updated_at": "2022-09-04T14:38:55.357767Z",
"structure_string": "Na2 Tb2 Cl8\n1.0\n6.522036 0.077183 -0.209760\n-1.249839 6.551798 0.031602\n0.023756 -0.009754 6.945305\nTb Na Cl\n2 2 8\ndirect\n0.788768 0.700012 0.942944 Tb\n0.211233 0.299988 0.057055 Tb\n0.225678 0.810847 0.457335 Na\n0.774323 0.189154 0.542664 Na\n0.604642 0.779711 0.622626 Cl\n0.395359 0.220289 0.377373 Cl\n0.089760 0.001471 0.786253 Cl\n0.910242 -0.001471 0.213746 Cl\n0.056269 0.500150 0.750834 Cl\n0.943733 0.499851 0.249165 Cl\n0.575820 0.302166 0.886162 Cl\n0.424181 0.697835 0.113837 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Na-Tb",
"density": 3.6140727168403988,
"density_atomic": 0.04033851968957569,
"volume": 297.482408683952,
"volume_molar": 14.929007822655045,
"formula_full": "Na2 Tb2 Cl8",
"formula_reduced": "NaTbCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": null,
"spacegroup": 2
}
]
}