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{
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"results": [
{
"id": "jvasp-42277",
"created_at": "2022-09-04T14:36:12.271679Z",
"updated_at": "2022-09-04T14:36:12.271719Z",
"structure_string": "Li4 Fe2 F8\n1.0\n4.971160 2.878252 0.068630\n-4.971160 2.878252 -0.068630\n0.008925 0.000000 5.030905\nLi Fe F\n4 2 8\ndirect\n0.333563 0.917449 0.766956 Li\n0.082550 0.666436 0.266956 Li\n0.917448 0.333564 0.733045 Li\n0.666436 0.082551 0.233045 Li\n0.624069 0.624070 0.750001 Fe\n0.375930 0.375930 0.250000 Fe\n0.719532 -0.008274 0.888794 F\n0.008274 0.280467 0.388794 F\n0.249383 0.515440 0.913486 F\n0.484559 0.750616 0.413485 F\n0.515440 0.249384 0.586516 F\n0.750615 0.484560 0.086515 F\n-0.008275 0.719533 0.611207 F\n0.280467 0.008275 0.111207 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.361615597065742,
"density_atomic": 0.09724695324281601,
"volume": 143.96337914097305,
"volume_molar": 6.192626667658483,
"formula_full": "Li4 Fe2 F8",
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{
"id": "jvasp-91346",
"created_at": "2022-09-04T14:36:12.801886Z",
"updated_at": "2022-09-04T14:36:12.801920Z",
"structure_string": "Tl16 Si4 Se16\n1.0\n6.936707 -0.019204 -0.914193\n-3.141073 6.249813 -0.165852\n-0.052306 0.003332 25.016677\nTl Si Se\n16 4 16\ndirect\n0.728551 0.349539 -0.000290 Tl\n0.271450 0.650461 0.000290 Tl\n0.150171 0.271159 0.499710 Tl\n0.433202 0.328382 0.321768 Tl\n0.506614 0.111434 0.178232 Tl\n0.566799 0.671618 0.678232 Tl\n0.493386 0.888566 0.821768 Tl\n0.103448 0.331746 0.164036 Tl\n0.667711 0.939412 0.335965 Tl\n0.896553 0.668254 0.835965 Tl\n0.332289 0.060588 0.664036 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.082087 0.832087 0.250000 Tl\n0.917913 0.167913 0.750000 Tl\n0.849829 0.728840 0.500290 Tl\n0.935527 0.440383 0.623479 Si\n0.683097 0.687952 0.123479 Si\n0.064473 0.559617 0.376521 Si\n0.316903 0.312047 0.876521 Si\n0.609472 0.417687 0.582931 Se\n0.014418 0.604176 0.709904 Se\n0.018153 0.710092 0.117789 Se\n0.907696 0.099637 0.617789 Se\n0.981848 0.289908 0.882211 Se\n0.394272 0.304514 0.790096 Se\n0.793534 0.337990 0.422750 Se\n0.206466 0.662010 0.577250 Se\n0.584760 0.629216 0.922750 Se\n0.665245 0.973459 0.082931 Se\n0.390529 0.582313 0.417069 Se\n0.334755 0.026541 0.917069 Se\n0.415240 0.370784 0.077250 Se\n0.605728 0.695486 0.209904 Se\n0.092304 0.900363 0.382211 Se\n0.985582 0.395824 0.290096 Se\n",
"nsites": 36,
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"elements": [
"Tl",
"Si",
"Se"
],
"chemical_system": "Se-Si-Tl",
"density": 7.124954675154874,
"density_atomic": 0.03324847623037098,
"volume": 1082.756387106716,
"volume_molar": 18.112531588738037,
"formula_full": "Tl16 Si4 Se16",
"formula_reduced": "Tl4SiSe4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 0.7544847185185184,
"spacegroup": 15
},
{
"id": "jvasp-91391",
"created_at": "2022-09-04T14:36:13.136218Z",
"updated_at": "2022-09-04T14:36:13.136235Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n5.106368 0.002878 1.361254\n1.534667 6.146494 0.727836\n0.032237 0.024351 6.376732\nLi Fe Si O\n2 2 4 12\ndirect\n0.750001 0.261343 0.738656 Li\n0.250001 0.738656 0.261344 Li\n0.750001 0.915339 0.084660 Fe\n0.250001 0.084660 0.915339 Fe\n0.758035 0.795881 0.607577 Si\n0.241967 0.204119 0.392422 Si\n0.258035 0.607577 0.795881 Si\n0.741967 0.392422 0.204119 Si\n0.051992 0.645435 0.636223 O\n0.551993 0.636223 0.645435 O\n0.143411 0.801140 0.975129 O\n0.177547 0.099264 0.637704 O\n0.856591 0.198859 0.024870 O\n0.948009 0.354564 0.363776 O\n0.356591 0.024871 0.198859 O\n0.822455 0.900735 0.362295 O\n0.677547 0.637704 0.099264 O\n0.322455 0.362295 0.900735 O\n0.448009 0.363776 0.354564 O\n0.643411 0.975129 0.801141 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.572880955351662,
"density_atomic": 0.10009793768922282,
"volume": 199.80431626967803,
"volume_molar": 6.016248585157796,
"formula_full": "Li2 Fe2 Si4 O12",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.73781137,
"spacegroup": 15
},
{
"id": "jvasp-50465",
"created_at": "2022-09-04T14:36:13.480963Z",
"updated_at": "2022-09-04T14:36:13.480979Z",
"structure_string": "Zr2 Nb2 O8\n1.0\n-2.785551 5.278024 2.577078\n2.358486 -5.278024 2.542680\n2.785551 5.278024 -2.577078\nZr Nb O\n2 2 8\ndirect\n0.381918 0.750001 0.131918 Zr\n0.618082 0.250000 0.868082 Zr\n0.852245 0.750001 0.602246 Nb\n0.147754 0.250000 0.397755 Nb\n0.008828 0.717498 0.266629 O\n0.450869 0.217498 0.208670 O\n0.760697 0.806235 0.114305 O\n0.691930 0.306235 0.545537 O\n0.308070 0.693766 0.454463 O\n0.239303 0.193766 0.885695 O\n0.549131 0.782503 0.791331 O\n0.991172 0.282503 0.733372 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nb-O-Zr",
"density": 5.931605644105624,
"density_atomic": 0.08637711265120265,
"volume": 138.92569028623257,
"volume_molar": 6.971917184032143,
"formula_full": "Zr2 Nb2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "jvasp-98856",
"created_at": "2022-09-04T14:36:13.490814Z",
"updated_at": "2022-09-04T14:36:13.490844Z",
"structure_string": "Mn2 Nb4 Zn4 O16\n1.0\n5.255548 0.027531 0.063106\n-0.008589 5.573771 -1.716366\n0.170201 -0.027661 9.817729\nMn Nb Zn O\n2 4 4 16\ndirect\n0.250000 0.376839 -0.000000 Mn\n0.750000 0.623161 -0.000000 Mn\n0.254289 0.945916 0.218754 Nb\n0.745711 0.054083 0.781246 Nb\n0.754289 0.272838 0.218754 Nb\n0.245711 0.727162 0.781246 Nb\n0.263777 0.119553 0.564455 Zn\n0.236223 0.555098 0.435545 Zn\n0.736223 0.880447 0.435545 Zn\n0.763777 0.444902 0.564455 Zn\n0.555666 0.729960 0.650563 O\n0.944334 0.079397 0.349437 O\n0.869582 0.551475 0.383449 O\n0.099992 0.192773 0.124370 O\n0.369581 0.831973 0.383449 O\n0.055666 0.920603 0.650563 O\n0.444334 0.270040 0.349437 O\n0.067385 0.675244 0.106332 O\n0.432615 0.568912 0.893668 O\n0.932615 0.324756 0.893668 O\n0.567385 0.431088 0.106332 O\n0.599992 0.931597 0.124370 O\n0.900008 0.807227 0.875630 O\n0.400008 0.068403 0.875630 O\n0.130418 0.448524 0.616551 O\n0.630419 0.168026 0.616551 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Nb",
"Zn",
"O"
],
"chemical_system": "Mn-Nb-O-Zn",
"density": 5.775214736853365,
"density_atomic": 0.09050472501426346,
"volume": 287.2778188752292,
"volume_molar": 6.653951778816981,
"formula_full": "Mn2 Nb4 Zn4 O16",
"formula_reduced": "MnNb2Zn2O8",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.8010649877984086,
"spacegroup": 15
},
{
"id": "jvasp-87922",
"created_at": "2022-09-04T14:36:13.614956Z",
"updated_at": "2022-09-04T14:36:13.614983Z",
"structure_string": "Sr4 In2 Pt4\n1.0\n5.898054 0.045677 1.213688\n2.822536 5.179036 1.213688\n0.050517 0.030267 8.360393\nSr In Pt\n4 2 4\ndirect\n0.496993 0.208014 0.647162 Sr\n0.791986 0.503008 0.852838 Sr\n0.503006 0.791988 0.352838 Sr\n0.208013 0.496994 0.147162 Sr\n0.141628 0.858373 0.750000 In\n0.858371 0.141629 0.250000 In\n0.723211 0.000251 0.001705 Pt\n0.999749 0.276789 0.498296 Pt\n0.276789 0.999751 0.998295 Pt\n0.000251 0.723213 0.501704 Pt\n",
"nsites": 10,
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"elements": [
"Sr",
"In",
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],
"chemical_system": "In-Pt-Sr",
"density": 8.898481518954801,
"density_atomic": 0.03938978242225618,
"volume": 253.87294331308004,
"volume_molar": 15.288585997868688,
"formula_full": "Sr4 In2 Pt4",
"formula_reduced": "Sr2InPt2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6119201985000002,
"spacegroup": 15
},
{
"id": "jvasp-88787",
"created_at": "2022-09-04T14:36:14.068346Z",
"updated_at": "2022-09-04T14:36:14.068368Z",
"structure_string": "K2 Sb2 O4\n1.0\n5.250609 0.037938 -2.224746\n-2.549755 5.017495 -0.197958\n-0.043883 0.044069 5.631326\nK Sb O\n2 2 4\ndirect\n0.250000 0.632375 0.367626 K\n0.750000 0.367627 0.632374 K\n0.750000 0.898055 0.101945 Sb\n0.250001 0.101946 0.898055 Sb\n0.218997 0.127253 0.238758 O\n0.281004 0.761243 0.872748 O\n0.718997 0.238759 0.127252 O\n0.781004 0.872749 0.761242 O\n",
"nsites": 8,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 4.307062101984822,
"density_atomic": 0.053796794101285565,
"volume": 148.70774613331145,
"volume_molar": 11.194237241464341,
"formula_full": "K2 Sb2 O4",
"formula_reduced": "KSbO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.952045275,
"spacegroup": 15
},
{
"id": "jvasp-91215",
"created_at": "2022-09-04T14:36:14.369273Z",
"updated_at": "2022-09-04T14:36:14.369291Z",
"structure_string": "Lu2 Ta2 O8\n1.0\n4.718047 0.005509 -1.785153\n-1.255547 4.694749 -1.953529\n-0.011514 0.004097 6.421763\nLu Ta O\n2 2 8\ndirect\n0.381118 0.631118 0.262236 Lu\n0.618883 0.368883 0.737765 Lu\n0.853934 0.103934 0.207869 Ta\n0.146067 0.896067 0.792132 Ta\n0.003587 0.782900 0.062114 O\n0.558527 0.279216 0.062114 O\n0.996414 0.217101 0.937887 O\n0.441474 0.720786 0.937886 O\n0.215048 0.375897 0.425509 O\n0.710462 0.049613 0.425509 O\n0.784953 0.624104 0.574491 O\n0.289539 0.950388 0.574491 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Lu-O-Ta",
"density": 9.804473120735882,
"density_atomic": 0.0843660334617046,
"volume": 142.23733779598678,
"volume_molar": 7.1381105794591715,
"formula_full": "Lu2 Ta2 O8",
"formula_reduced": "LuTaO4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
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{
"id": "jvasp-96526",
"created_at": "2022-09-04T14:36:14.669759Z",
"updated_at": "2022-09-04T14:36:14.669786Z",
"structure_string": "Sn2 Se4 Cl16 O4\n1.0\n6.395350 -0.055065 -0.364717\n-0.085332 6.395018 -0.364717\n0.200539 0.201491 16.287215\nSn Se Cl O\n2 4 16 4\ndirect\n0.197541 0.802460 0.750000 Sn\n0.802459 0.197541 0.250000 Sn\n0.091431 0.227169 0.869136 Se\n0.772831 0.908570 0.630863 Se\n0.908570 0.772832 0.130864 Se\n0.227169 0.091431 0.369136 Se\n0.107794 0.435769 0.258738 Cl\n0.826590 0.706897 0.520087 Cl\n0.641414 0.376679 0.362455 Cl\n0.706896 0.826591 0.020087 Cl\n0.293104 0.173410 0.979912 Cl\n0.810828 0.319542 0.933003 Cl\n0.358586 0.623322 0.637544 Cl\n0.376679 0.641414 0.862455 Cl\n0.173410 0.293104 0.479912 Cl\n0.564232 0.892206 0.241262 Cl\n0.435769 0.107795 0.758738 Cl\n0.892206 0.564232 0.741262 Cl\n0.189173 0.680459 0.066996 Cl\n0.680459 0.189173 0.566996 Cl\n0.319542 0.810828 0.433003 Cl\n0.623321 0.358587 0.137544 Cl\n0.988901 0.018580 0.162365 O\n0.018580 0.988902 0.662365 O\n0.981421 0.011099 0.337635 O\n0.011099 0.981421 0.837635 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Cl-O-Se-Sn",
"density": 2.9489369584395457,
"density_atomic": 0.03898096809486458,
"volume": 666.9921572169801,
"volume_molar": 15.448925602218091,
"formula_full": "Sn2 Se4 Cl16 O4",
"formula_reduced": "SnSe2(Cl4O)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.7822421517948718,
"spacegroup": 15
},
{
"id": "jvasp-99052",
"created_at": "2022-09-04T14:36:14.555815Z",
"updated_at": "2022-09-04T14:36:14.555848Z",
"structure_string": "Ho2 Ni4 B4\n1.0\n4.800415 0.007032 -1.148875\n-2.513578 4.111665 -1.067748\n-0.009643 -0.005357 6.094516\nHo Ni B\n2 4 4\ndirect\n0.371137 0.121136 0.250000 Ho\n0.628863 0.878862 0.750000 Ho\n0.666223 0.723579 0.198930 Ni\n0.024650 0.467293 0.301069 Ni\n0.975350 0.532705 0.698931 Ni\n0.333776 0.276418 0.801070 Ni\n0.973471 0.154860 0.477857 B\n0.177004 0.495614 0.022144 B\n0.026529 0.845138 0.522144 B\n0.822995 0.504384 0.977857 B\n",
"nsites": 10,
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"elements": [
"Ho",
"Ni",
"B"
],
"chemical_system": "B-Ho-Ni",
"density": 8.38996661023244,
"density_atomic": 0.08311789531400295,
"volume": 120.31103485262686,
"volume_molar": 7.245299868637848,
"formula_full": "Ho2 Ni4 B4",
"formula_reduced": "Ho(NiB)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.530543106666667,
"spacegroup": 15
},
{
"id": "jvasp-97516",
"created_at": "2022-09-04T14:36:14.579116Z",
"updated_at": "2022-09-04T14:36:14.579151Z",
"structure_string": "Li2 Dy2 P8 O24\n1.0\n6.446187 -0.000000 2.782927\n2.224021 7.719244 3.705649\n-0.001437 0.031662 8.860552\nLi Dy P O\n2 2 8 24\ndirect\n0.205936 0.750000 0.250000 Li\n0.794064 0.250000 0.750000 Li\n0.703089 0.750000 0.250000 Dy\n0.296911 0.250000 0.750000 Dy\n0.915445 0.114524 0.160062 P\n0.190030 0.385476 0.339938 P\n0.084555 0.885476 0.839938 P\n0.809970 0.614523 0.660062 P\n0.502575 0.196284 0.097218 P\n0.796077 0.303715 0.402782 P\n0.497425 0.803715 0.902783 P\n0.203923 0.696284 0.597218 P\n0.746390 0.473336 0.265387 O\n0.966757 0.737108 0.578116 O\n0.281981 0.762891 0.921884 O\n0.033244 0.262891 0.421884 O\n0.718019 0.237108 0.078116 O\n0.678771 0.642960 0.846190 O\n0.167922 0.857039 0.653810 O\n0.321229 0.357039 0.153810 O\n0.832078 0.142961 0.346190 O\n0.253610 0.526663 0.734613 O\n0.061989 0.074534 0.798764 O\n0.064712 0.574534 0.298764 O\n0.938011 0.925465 0.201236 O\n0.666216 0.683294 0.544660 O\n0.894170 0.816705 0.955341 O\n0.333784 0.316705 0.455341 O\n0.105830 0.183294 0.044660 O\n0.515589 0.222102 0.915372 O\n0.653064 0.277897 0.584628 O\n0.484411 0.777897 0.084628 O\n0.346937 0.722102 0.415372 O\n0.485113 0.026663 0.234613 O\n0.514887 0.973336 0.765387 O\n0.935288 0.425465 0.701236 O\n",
"nsites": 36,
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"elements": [
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"O"
],
"chemical_system": "Dy-Li-O-P",
"density": 3.6601477733860235,
"density_atomic": 0.08174965355124982,
"volume": 440.36883871845623,
"volume_molar": 7.366564258556338,
"formula_full": "Li2 Dy2 P8 O24",
"formula_reduced": "LiDy(PO3)4",
"formula_anonymous": "ABC4D12",
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},
{
"id": "jvasp-99128",
"created_at": "2022-09-04T14:36:14.665174Z",
"updated_at": "2022-09-04T14:36:14.665198Z",
"structure_string": "Ba4 Zn2 Si4 O14\n1.0\n6.703542 0.004534 -1.544422\n-2.014428 6.393713 -1.544422\n0.004138 0.005645 8.523321\nBa Zn Si O\n4 2 4 14\ndirect\n0.816663 0.731349 0.026330 Ba\n0.731349 0.816663 0.526330 Ba\n0.268650 0.183336 0.473670 Ba\n0.183336 0.268651 0.973670 Ba\n0.741000 0.258999 0.250000 Zn\n0.258999 0.741000 0.750000 Zn\n0.167862 0.604023 0.362611 Si\n0.395976 0.832137 0.137390 Si\n0.832137 0.395976 0.637390 Si\n0.604024 0.167863 0.862611 Si\n0.759210 0.023236 0.867049 O\n0.618452 0.325315 0.044487 O\n0.976764 0.240790 0.632951 O\n0.674685 0.381547 0.455514 O\n0.041849 0.355314 0.263912 O\n0.665273 0.334727 0.750000 O\n0.355315 0.041850 0.763912 O\n0.334727 0.665272 0.250000 O\n0.240790 0.976764 0.132951 O\n0.023236 0.759209 0.367049 O\n0.958150 0.644685 0.736088 O\n0.381548 0.674685 0.955514 O\n0.644685 0.958150 0.236088 O\n0.325315 0.618452 0.544487 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-Si-Zn",
"density": 4.617868031454965,
"density_atomic": 0.06566191429027483,
"volume": 365.50868580989015,
"volume_molar": 9.171436478957387,
"formula_full": "Ba4 Zn2 Si4 O14",
"formula_reduced": "Ba2ZnSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.8990220033333336,
"spacegroup": 15
}
]
}