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"results": [
{
"id": "jvasp-113488",
"created_at": "2022-09-04T14:38:47.211303Z",
"updated_at": "2022-09-04T14:38:47.211321Z",
"structure_string": "Rb1 Cl1\n1.0\n7.668979 0.000000 0.000000\n0.000000 7.668979 0.000000\n0.000000 -0.000000 6.041758\nRb Cl\n1 1\ndirect\n0.000000 0.000000 0.750016 Rb\n0.000000 0.000000 0.249984 Cl\n",
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{
"id": "jvasp-119524",
"created_at": "2022-09-04T14:38:51.049017Z",
"updated_at": "2022-09-04T14:38:51.049041Z",
"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n5.549571 0.000135 -0.095787\n2.843000 11.535273 2.726322\n0.136759 0.000131 5.548713\nBa Y Mn O\n4 2 6 14\ndirect\n0.587461 0.825078 0.087465 Ba\n0.087464 0.825078 0.587462 Ba\n0.912539 0.174914 0.412542 Ba\n0.412544 0.174914 0.912538 Ba\n0.749999 0.499998 0.250001 Y\n0.250003 0.499998 0.749998 Y\n0.325522 0.348941 0.325520 Mn\n0.674481 0.651051 0.674481 Mn\n0.173049 0.653907 0.173050 Mn\n0.826945 0.346105 0.826942 Mn\n0.500001 -0.000002 0.500001 Mn\n0.000001 -0.000001 0.000002 Mn\n0.584030 0.831958 0.584031 O\n0.083019 0.833954 0.083021 O\n0.061846 0.377050 0.561086 O\n0.561089 0.377050 0.061844 O\n0.438911 0.622957 0.938145 O\n0.938145 0.622957 0.438912 O\n0.750133 -0.000004 0.249873 O\n0.561562 0.375754 0.561560 O\n0.438431 0.624256 0.438431 O\n0.937326 0.624256 0.937326 O\n0.249872 -0.000005 0.750134 O\n0.916984 0.166045 0.916982 O\n0.062670 0.375755 0.062667 O\n0.415973 0.168032 0.415972 O\n",
"nsites": 26,
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"volume": 355.35240534754905,
"volume_molar": 8.230700786182759,
"formula_full": "Ba4 Y2 Mn6 O14",
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{
"id": "jvasp-28863",
"created_at": "2022-09-04T14:37:40.140767Z",
"updated_at": "2022-09-04T14:37:40.140789Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.383090 0.000000 0.000000\n-1.691545 2.929847 -0.000274\n0.000000 -0.003357 35.852679\nTe Mo W Se\n2 1 3 6\ndirect\n0.333276 0.666550 0.334163 Te\n0.333291 0.666581 0.229047 Te\n0.666618 0.333234 0.281601 Mo\n0.333022 0.666044 0.087712 W\n0.333395 0.666790 0.475359 W\n0.666999 0.333997 0.658243 W\n0.333753 0.667505 0.704566 Se\n0.666304 0.332606 0.041393 Se\n0.666652 0.333302 0.428958 Se\n0.666393 0.332786 0.134118 Se\n0.666776 0.333549 0.521723 Se\n0.333529 0.667059 0.611866 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.431613971638332,
"density_atomic": 0.0337676738186661,
"volume": 355.3694596921461,
"volume_molar": 17.834040900593752,
"formula_full": "Te2 Mo1 W3 Se6",
"formula_reduced": "Te2Mo(WSe2)3",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 156
},
{
"id": "jvasp-119713",
"created_at": "2022-09-04T14:38:36.885842Z",
"updated_at": "2022-09-04T14:38:36.885862Z",
"structure_string": "K2 Cr4 Fe2 O16\n1.0\n5.538074 -0.000153 -0.000136\n-2.768490 7.489545 3.617841\n0.000032 -0.140555 8.500062\nK Cr Fe O\n2 4 2 16\ndirect\n0.499980 0.000000 0.500001 K\n0.000020 -0.000000 0.000001 K\n0.645694 0.291359 0.974216 Cr\n0.145686 0.291359 0.474217 Cr\n0.854306 0.708642 0.525782 Cr\n0.354313 0.708641 0.025782 Cr\n0.750001 0.500002 0.250001 Fe\n0.249999 0.499998 0.749998 Fe\n0.906482 0.313757 0.353951 O\n0.406511 0.313769 0.853936 O\n0.092773 0.686202 0.146122 O\n0.592756 0.686214 0.646108 O\n0.407227 0.313798 0.353878 O\n0.907241 0.313785 0.853891 O\n0.274477 0.549002 0.956764 O\n0.451511 0.903171 0.864948 O\n0.225523 0.451000 0.543232 O\n0.725536 0.451000 0.043234 O\n0.093491 0.686230 0.646062 O\n0.951530 0.903173 0.364947 O\n0.048486 0.096829 0.635051 O\n0.548470 0.096829 0.135053 O\n0.774462 0.549000 0.456767 O\n0.593515 0.686243 0.146048 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.055257188953109,
"density_atomic": 0.06753427141434892,
"volume": 355.37512284319615,
"volume_molar": 8.917162551516745,
"formula_full": "K2 Cr4 Fe2 O16",
"formula_reduced": "KCr2FeO8",
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"spacegroup": 12
},
{
"id": "jvasp-95150",
"created_at": "2022-09-04T14:36:34.272930Z",
"updated_at": "2022-09-04T14:36:34.272967Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.951544 0.000000 0.000000\n0.000000 5.769561 -0.000000\n0.000000 0.000000 6.880967\nH Cl O\n12 4 20\ndirect\n0.211228 0.250000 0.610334 H\n0.711228 0.250000 0.889667 H\n0.788771 0.750000 0.389666 H\n0.288772 0.750000 0.110334 H\n0.818302 0.250000 0.674828 H\n0.898979 0.250000 0.906011 H\n0.318302 0.250000 0.825173 H\n0.398979 0.250000 0.593990 H\n0.101021 0.750000 0.093990 H\n0.181698 0.750000 0.325173 H\n0.601020 0.750000 0.406010 H\n0.681698 0.750000 0.174828 H\n0.561240 0.750000 0.815631 Cl\n0.061240 0.750000 0.684370 Cl\n0.938759 0.250000 0.315631 Cl\n0.438759 0.250000 0.184369 Cl\n0.071854 0.545578 0.805899 O\n0.309636 0.250000 0.676220 O\n0.809636 0.250000 0.823780 O\n0.428146 0.045578 0.305898 O\n0.928146 0.454422 0.194102 O\n0.571854 0.545578 0.694102 O\n0.071854 0.954422 0.805899 O\n0.571854 0.954422 0.694102 O\n0.428146 0.454422 0.305898 O\n0.312838 0.250000 0.046117 O\n0.421053 0.750000 0.921519 O\n0.921052 0.750000 0.578482 O\n0.578947 0.250000 0.078482 O\n0.078947 0.250000 0.421518 O\n0.687162 0.750000 0.953883 O\n0.187162 0.750000 0.546117 O\n0.190364 0.750000 0.176220 O\n0.812837 0.250000 0.453883 O\n0.928146 0.045578 0.194102 O\n0.690363 0.750000 0.323780 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.2143246030409136,
"density_atomic": 0.10130066716179667,
"volume": 355.3777187123661,
"volume_molar": 5.9448184584820964,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
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"spacegroup": 62
},
{
"id": "jvasp-52151",
"created_at": "2022-09-04T14:37:19.956393Z",
"updated_at": "2022-09-04T14:37:19.956416Z",
"structure_string": "Ce4 Cd2 Se8\n1.0\n7.730375 0.162968 -0.000000\n-2.423143 7.342589 -0.000000\n-2.653615 -3.752778 6.217734\nCe Cd Se\n4 2 8\ndirect\n0.113977 0.750000 0.863977 Ce\n0.250000 0.613978 0.363978 Ce\n0.386021 0.250000 0.636022 Ce\n0.750000 0.886022 0.136022 Ce\n0.625000 0.375000 0.250000 Cd\n0.874999 0.125000 0.749999 Cd\n0.007441 0.876248 0.510578 Se\n0.996862 0.365670 0.489422 Se\n0.492558 0.003136 0.868806 Se\n0.123752 0.134330 0.131193 Se\n0.376248 0.507441 0.010578 Se\n0.634329 0.623752 0.631193 Se\n0.503137 0.992559 0.368806 Se\n0.865669 0.496863 0.989421 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.6208784571395185,
"density_atomic": 0.03939445749053579,
"volume": 355.37994154033953,
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"formula_full": "Ce4 Cd2 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-105686",
"created_at": "2022-09-04T14:35:53.674833Z",
"updated_at": "2022-09-04T14:35:53.674850Z",
"structure_string": "Rb3 Er1 Cl6\n1.0\n6.885521 0.000000 3.975357\n2.295173 6.491732 3.975357\n-0.000000 0.000000 7.950715\nRb Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.769535 0.230464 0.230465 Cl\n0.230464 0.230464 0.769535 Cl\n0.230464 0.769535 0.769536 Cl\n0.230464 0.769535 0.230465 Cl\n0.769535 0.230464 0.769536 Cl\n0.769535 0.769535 0.230465 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
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"density": 2.9734614819253053,
"density_atomic": 0.028138207265309436,
"volume": 355.3886680026212,
"volume_molar": 21.40200583220693,
"formula_full": "Rb3 Er1 Cl6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-96664",
"created_at": "2022-09-04T14:36:17.214914Z",
"updated_at": "2022-09-04T14:36:17.214940Z",
"structure_string": "Nb6 Fe16 Si7\n1.0\n6.885525 -0.000000 3.975359\n2.295175 6.491735 3.975359\n-0.000000 0.000000 7.950719\nNb Fe Si\n6 16 7\ndirect\n0.795565 0.795565 0.204435 Nb\n0.204435 0.795565 0.795566 Nb\n0.204435 0.795565 0.204435 Nb\n0.795566 0.204435 0.795565 Nb\n0.204435 0.204435 0.795565 Nb\n0.795566 0.204435 0.204435 Nb\n0.173525 0.173525 0.479424 Fe\n0.826475 0.826474 0.826476 Fe\n0.826475 0.826474 0.520576 Fe\n0.380009 0.380008 0.380009 Fe\n0.619992 0.619991 0.140027 Fe\n0.140026 0.619991 0.619992 Fe\n0.619992 0.140026 0.619991 Fe\n0.859974 0.380008 0.380009 Fe\n0.380008 0.859973 0.380009 Fe\n0.173525 0.479424 0.173525 Fe\n0.479424 0.173525 0.173525 Fe\n0.619992 0.619991 0.619992 Fe\n0.520576 0.826474 0.826476 Fe\n0.380009 0.380008 0.859974 Fe\n0.173525 0.173525 0.173525 Fe\n0.826475 0.520575 0.826475 Fe\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n",
"nsites": 29,
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],
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"density": 7.698130002263681,
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"volume": 355.38921748882046,
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"formula_full": "Nb6 Fe16 Si7",
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{
"id": "jvasp-108584",
"created_at": "2022-09-04T14:37:57.869004Z",
"updated_at": "2022-09-04T14:37:57.869022Z",
"structure_string": "K2 Ag1 Bi1 Br6\n1.0\n6.885579 -0.000000 3.975391\n2.295193 6.491786 3.975391\n-0.000000 -0.000000 7.950782\nK Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746455 0.253545 0.253545 Br\n0.253545 0.253545 0.746455 Br\n0.253544 0.746456 0.746455 Br\n0.253544 0.746456 0.253545 Br\n0.746455 0.253545 0.746455 Br\n0.746455 0.746456 0.253544 Br\n",
"nsites": 10,
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"volume": 355.3976127346342,
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"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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"density": 3.1812508777771975,
"density_atomic": 0.039388726117913615,
"volume": 355.43165214558525,
"volume_molar": 15.288995998429074,
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"spacegroup": 166
},
{
"id": "jvasp-36994",
"created_at": "2022-09-04T14:38:05.705514Z",
"updated_at": "2022-09-04T14:38:05.705532Z",
"structure_string": "Rb2 Sr2 Cl6\n1.0\n-6.828583 -0.000000 3.499570\n-4.311036 6.347560 -0.000000\n-6.750524 0.053016 -4.760084\nRb Sr Cl\n2 2 6\ndirect\n0.862058 0.862058 0.413826 Rb\n0.137943 0.137943 0.586172 Rb\n0.656135 0.656135 0.031594 Sr\n0.343864 0.343865 0.968406 Sr\n0.473366 0.703138 0.765462 Cl\n0.058033 0.473367 0.765463 Cl\n0.703138 0.058033 0.765463 Cl\n0.526634 0.296864 0.234535 Cl\n0.296863 0.941966 0.234537 Cl\n0.941967 0.526634 0.234537 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Rb-Sr",
"density": 2.6107398478754895,
"density_atomic": 0.028131012516658716,
"volume": 355.4795617142528,
"volume_molar": 21.407479579463374,
"formula_full": "Rb2 Sr2 Cl6",
"formula_reduced": "RbSrCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.006334,
"spacegroup": 148
},
{
"id": "jvasp-99672",
"created_at": "2022-09-04T14:36:33.878617Z",
"updated_at": "2022-09-04T14:36:33.878640Z",
"structure_string": "Rb2 In1 As1 Br6\n1.0\n6.886187 0.000000 3.975742\n2.295395 6.492359 3.975742\n-0.000000 -0.000000 7.951483\nRb In As Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 In\n0.000000 0.000000 0.000000 As\n0.761759 0.238242 0.238241 Br\n0.238242 0.238242 0.761758 Br\n0.238242 0.761758 0.761757 Br\n0.238242 0.761758 0.238241 Br\n0.761759 0.238242 0.761758 Br\n0.761759 0.761758 0.238241 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.028130051457535672,
"volume": 355.49170662185657,
"volume_molar": 21.408210962894447,
"formula_full": "Rb2 In1 As1 Br6",
"formula_reduced": "Rb2InAsBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}