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{
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{
"id": "jvasp-48244",
"created_at": "2022-09-04T14:35:43.757659Z",
"updated_at": "2022-09-04T14:35:43.757685Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.040844 0.000000 0.000000\n0.000000 6.631014 0.000000\n0.000000 0.000000 10.326990\nLi Fe Si O\n4 4 4 16\ndirect\n0.754779 0.496613 0.154305 Li\n0.254780 0.996613 0.345695 Li\n0.754779 0.003386 0.654305 Li\n0.254780 0.503386 0.845695 Li\n0.752602 0.995839 0.169371 Fe\n0.252602 0.495839 0.330629 Fe\n0.752602 0.504160 0.669371 Fe\n0.252602 0.004160 0.830629 Fe\n0.750715 0.760180 0.910320 Si\n0.250715 0.260180 0.589680 Si\n0.750715 0.739819 0.410320 Si\n0.250715 0.239819 0.089680 Si\n0.868714 0.554451 0.841336 O\n0.884558 0.954880 0.834686 O\n0.384558 0.454881 0.665314 O\n0.368714 0.054452 0.658664 O\n0.927417 0.267391 0.616293 O\n0.815360 0.737889 0.566070 O\n0.315360 0.262111 0.433930 O\n0.927417 0.232608 0.116293 O\n0.868714 0.945548 0.341336 O\n0.884558 0.545119 0.334686 O\n0.384558 0.045119 0.165314 O\n0.368714 0.445548 0.158664 O\n0.427417 0.767391 0.883707 O\n0.815360 0.762110 0.066070 O\n0.427417 0.732608 0.383707 O\n0.315360 0.237889 0.933930 O\n",
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],
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{
"id": "jvasp-32197",
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"updated_at": "2022-09-04T14:35:42.966739Z",
"structure_string": "Hg4 H4 Cl4 O16\n1.0\n4.726908 -0.000000 0.000000\n-0.000000 7.232356 0.000000\n0.000000 0.000000 11.391839\nHg H Cl O\n4 4 4 16\ndirect\n0.435811 0.000000 0.750000 Hg\n0.564189 0.000000 0.250000 Hg\n0.435811 0.500000 0.750000 Hg\n0.564189 0.500000 0.250000 Hg\n0.455497 0.750000 0.412721 H\n0.455497 0.250000 0.087279 H\n0.544504 0.250000 0.587279 H\n0.544504 0.750000 0.912721 H\n0.002370 0.750000 0.557079 Cl\n0.002370 0.250000 0.942921 Cl\n0.997631 0.250000 0.442921 Cl\n0.997631 0.750000 0.057079 Cl\n0.419978 0.250000 0.658989 O\n0.068930 0.582300 0.128598 O\n0.068930 0.417700 0.371402 O\n0.931070 0.082300 0.871402 O\n0.931070 0.917700 0.628598 O\n0.674055 0.750000 0.049029 O\n0.674055 0.250000 0.450971 O\n0.325945 0.750000 0.549029 O\n0.068930 0.082300 0.371402 O\n0.068930 0.917700 0.128598 O\n0.931070 0.582300 0.628598 O\n0.931070 0.417700 0.871402 O\n0.580022 0.750000 0.341011 O\n0.580022 0.250000 0.158989 O\n0.419978 0.750000 0.841012 O\n0.325945 0.250000 0.950971 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.134460659046946,
"density_atomic": 0.07189641703063553,
"volume": 389.4491708546341,
"volume_molar": 8.3761347348282,
"formula_full": "Hg4 H4 Cl4 O16",
"formula_reduced": "HgHClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 57
},
{
"id": "jvasp-86016",
"created_at": "2022-09-04T14:35:43.244365Z",
"updated_at": "2022-09-04T14:35:43.244390Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.350077 0.000000 -0.000000\n0.000000 6.730416 -0.000000\n0.000000 0.000000 6.730416\nFe W Cl O\n2 2 2 8\ndirect\n0.281944 0.250000 0.250000 Fe\n0.718056 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305135 0.750000 0.750000 Cl\n0.694865 0.250000 0.250000 Cl\n0.198499 0.250000 0.534623 O\n0.198499 0.965378 0.250000 O\n0.801501 0.034622 0.750000 O\n0.801501 0.465378 0.750000 O\n0.801501 0.750000 0.465378 O\n0.198499 0.534623 0.250000 O\n0.198499 0.250000 0.965378 O\n0.801501 0.750000 0.034622 O\n",
"nsites": 14,
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],
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"density": 4.647384713400483,
"density_atomic": 0.05776758159199219,
"volume": 242.3504604863136,
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"formula_full": "Fe2 W2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-48383",
"created_at": "2022-09-04T14:35:43.457421Z",
"updated_at": "2022-09-04T14:35:43.457441Z",
"structure_string": "Na2 Fe2 P2 O8\n1.0\n2.719422 4.217623 -0.000000\n-2.719422 4.217623 -0.000000\n0.000000 0.000000 6.809379\nNa Fe P O\n2 2 2 8\ndirect\n0.314314 0.314314 0.750000 Na\n0.685685 0.685685 0.250000 Na\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.336729 0.336729 0.250000 P\n0.663270 0.663270 0.750000 P\n0.210241 0.678867 0.250000 O\n0.321132 0.789758 0.750000 O\n0.230125 0.230125 0.066307 O\n0.230125 0.230125 0.433693 O\n0.769874 0.769874 0.566307 O\n0.769874 0.769874 0.933693 O\n0.678867 0.210241 0.250000 O\n0.789758 0.321132 0.750000 O\n",
"nsites": 14,
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],
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"formula_full": "Na2 Fe2 P2 O8",
"formula_reduced": "NaFePO4",
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},
{
"id": "jvasp-43616",
"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08397921552209818,
"volume": 166.7079159166003,
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"formula_full": "Li2 Fe2 Sb2 O8",
"formula_reduced": "LiFeSbO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-88230",
"created_at": "2022-09-04T14:35:44.090909Z",
"updated_at": "2022-09-04T14:35:44.090949Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.227151 -0.004701 0.000000\n-0.033862 7.438555 0.000000\n0.000000 0.000000 9.943903\nNa Co P O\n4 4 4 16\ndirect\n0.711918 0.514848 0.118569 Na\n0.211918 0.014848 0.381430 Na\n0.288082 0.485152 0.881430 Na\n0.788082 0.985151 0.618569 Na\n0.800940 0.494226 0.670981 Co\n0.699060 0.005774 0.170981 Co\n0.300940 0.994225 0.829019 Co\n0.199061 0.505774 0.329019 Co\n0.806562 0.221241 0.903961 P\n0.693438 0.278759 0.403961 P\n0.193438 0.778759 0.096039 P\n0.306562 0.721240 0.596038 P\n0.221764 0.914481 0.639924 O\n0.742786 0.285891 0.557455 O\n0.242787 0.785891 0.942544 O\n0.095615 0.205160 0.870756 O\n0.159328 0.571621 0.671287 O\n0.595616 0.705160 0.629244 O\n0.278236 0.585518 0.139924 O\n0.904385 0.794839 0.129244 O\n0.404385 0.294839 0.370756 O\n0.340673 0.928378 0.171288 O\n0.257214 0.714108 0.442545 O\n0.778236 0.085518 0.360075 O\n0.840673 0.428378 0.328712 O\n0.757214 0.214108 0.057455 O\n0.659327 0.071622 0.828712 O\n0.721764 0.414481 0.860075 O\n",
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],
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"volume_molar": 8.315753299190433,
"formula_full": "Na4 Co4 P4 O16",
"formula_reduced": "NaCoPO4",
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"spacegroup": 14
},
{
"id": "jvasp-95206",
"created_at": "2022-09-04T14:35:47.079599Z",
"updated_at": "2022-09-04T14:35:47.079630Z",
"structure_string": "Na6 Li6 S6 O24\n1.0\n7.596430 -0.000000 0.000000\n-3.798215 6.578701 -0.000000\n-0.000000 0.000000 9.884198\nNa Li S O\n6 6 6 24\ndirect\n0.543346 0.516898 0.489201 Na\n0.483102 0.026448 0.489201 Na\n0.973552 0.456655 0.489201 Na\n0.456655 0.973552 0.989201 Na\n0.026448 0.483102 0.989201 Na\n0.516899 0.543345 0.989201 Na\n0.037782 0.792457 0.761372 Li\n0.207543 0.245325 0.761372 Li\n0.754676 0.962218 0.761372 Li\n0.792457 0.037782 0.261372 Li\n0.245325 0.207543 0.261372 Li\n0.962219 0.754675 0.261372 Li\n0.000000 0.000000 0.501852 S\n0.666667 0.333333 0.195416 S\n0.333333 0.666667 0.695416 S\n0.000000 0.000000 0.001852 S\n0.333333 0.666667 0.263357 S\n0.666667 0.333333 0.763357 S\n0.787478 0.886699 0.952042 O\n0.473991 0.312856 0.814721 O\n0.687144 0.161135 0.814721 O\n0.838866 0.526009 0.814721 O\n0.312856 0.473991 0.314721 O\n0.161135 0.687144 0.314721 O\n0.526010 0.838865 0.314721 O\n0.000000 0.000000 0.155139 O\n0.000000 0.000000 0.655139 O\n0.666667 0.333333 0.344876 O\n0.333333 0.666667 0.844876 O\n0.229954 0.775519 0.643216 O\n0.224481 0.454434 0.643216 O\n0.545566 0.770046 0.643216 O\n0.775520 0.229954 0.143216 O\n0.454435 0.224481 0.143216 O\n0.770046 0.545565 0.143216 O\n0.212522 0.099221 0.452042 O\n0.900779 0.113301 0.452042 O\n0.886700 0.787478 0.452042 O\n0.333333 0.666667 0.113706 O\n0.113301 0.900778 0.952042 O\n0.666667 0.333333 0.613706 O\n0.099222 0.212522 0.952042 O\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.08502725629984888,
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"formula_full": "Na6 Li6 S6 O24",
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"spacegroup": 159
},
{
"id": "jvasp-85411",
"created_at": "2022-09-04T14:35:41.776800Z",
"updated_at": "2022-09-04T14:35:41.776827Z",
"structure_string": "Eu2 Mo2 Cl2 O8\n1.0\n6.167805 0.000993 1.504621\n1.789394 5.902533 1.504621\n0.012356 0.009168 6.910233\nEu Mo Cl O\n2 2 2 8\ndirect\n0.221858 0.221858 0.890096 Eu\n0.778141 0.778141 0.109904 Eu\n0.362558 0.362558 0.269423 Mo\n0.637442 0.637442 0.730577 Mo\n0.990288 0.990288 0.760815 Cl\n0.009712 0.009712 0.239184 Cl\n0.114627 0.489605 0.152509 O\n0.460027 0.460027 0.795149 O\n0.489605 0.114627 0.152510 O\n0.294135 0.294135 0.532883 O\n0.885372 0.510394 0.847490 O\n0.510394 0.885372 0.847490 O\n0.705864 0.705864 0.467117 O\n0.539972 0.539972 0.204851 O\n",
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"elements": [
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],
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"volume": 251.3892877651628,
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"formula_full": "Eu2 Mo2 Cl2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-94913",
"created_at": "2022-09-04T14:35:46.029307Z",
"updated_at": "2022-09-04T14:35:46.029332Z",
"structure_string": "Cu1 Mo1 S4 N1\n1.0\n0.000000 -0.000000 5.457646\n-3.839233 3.839233 2.728823\n-3.839233 -3.839233 2.728823\nCu Mo S N\n1 1 4 1\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.642874 0.319734 0.917941 S\n0.880551 0.680265 0.082058 S\n0.037392 0.082058 0.319734 S\n0.439183 0.917941 0.680265 S\n0.250000 0.500000 0.500000 N\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.114411283630078,
"density_atomic": 0.043508463051776705,
"volume": 160.88823895410272,
"volume_molar": 13.841308880144597,
"formula_full": "Cu1 Mo1 S4 N1",
"formula_reduced": "CuMoS4N",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.0467313714285718,
"spacegroup": 82
},
{
"id": "jvasp-88825",
"created_at": "2022-09-04T14:35:44.735847Z",
"updated_at": "2022-09-04T14:35:44.735879Z",
"structure_string": "Rb4 H4 Se4 O16\n1.0\n12.917694 0.000000 0.000000\n0.000000 4.605837 0.000000\n0.000000 0.000000 7.478999\nRb H Se O\n4 4 4 16\ndirect\n0.877846 0.817838 0.452278 Rb\n0.622154 0.182162 0.952278 Rb\n0.377846 0.682163 0.547722 Rb\n0.122154 0.317838 0.047722 Rb\n0.886211 0.272730 0.825492 H\n0.613788 0.727270 0.325492 H\n0.386211 0.227270 0.174508 H\n0.113788 0.772730 0.674508 H\n0.124891 0.226068 0.535870 Se\n0.375109 0.773933 0.035870 Se\n0.624891 0.273932 0.464130 Se\n0.875109 0.726068 0.964130 Se\n0.571354 0.536364 0.318170 O\n0.928645 0.463637 0.818170 O\n0.172508 0.481005 0.672157 O\n0.327492 0.518995 0.172157 O\n0.672508 0.018995 0.327843 O\n0.827492 0.981006 0.827843 O\n0.025945 0.341999 0.416305 O\n0.716389 0.429301 0.583780 O\n0.525944 0.158001 0.583696 O\n0.974055 0.841999 0.083696 O\n0.216389 0.070699 0.416220 O\n0.283611 0.929301 0.916220 O\n0.428646 0.036364 0.181830 O\n0.783611 0.570700 0.083780 O\n0.474055 0.658002 0.916305 O\n0.071354 0.963637 0.681830 O\n",
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"formula_full": "Rb4 H4 Se4 O16",
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"spacegroup": 19
},
{
"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",
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"elements": [
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],
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"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-42802",
"created_at": "2022-09-04T14:36:01.660938Z",
"updated_at": "2022-09-04T14:36:01.660966Z",
"structure_string": "Li2 Nb2 V2 O8\n1.0\n6.078838 0.000000 0.000000\n3.039419 5.217581 0.035598\n3.039419 1.772755 4.907317\nLi Nb V O\n2 2 2 8\ndirect\n0.122806 0.127194 0.127194 Li\n0.877195 0.872804 0.872807 Li\n0.000000 0.499999 0.500001 Nb\n0.500000 0.499999 0.500001 Nb\n0.500000 -0.000001 0.500000 V\n0.500000 0.500000 0.000000 V\n0.259570 0.260501 0.260502 O\n0.260248 0.249636 0.729868 O\n0.260248 0.729867 0.249638 O\n0.719428 0.260501 0.260502 O\n0.280573 0.739497 0.739499 O\n0.739753 0.750362 0.270133 O\n0.739753 0.270131 0.750363 O\n0.740431 0.739497 0.739499 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.594347814689861,
"density_atomic": 0.0901707894976234,
"volume": 155.2609229441092,
"volume_molar": 6.6785938035495676,
"formula_full": "Li2 Nb2 V2 O8",
"formula_reduced": "LiNbVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.934529657142858,
"spacegroup": 74
}
]
}