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{
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"results": [
{
"id": "jvasp-110386",
"created_at": "2022-09-04T14:38:38.908769Z",
"updated_at": "2022-09-04T14:38:38.908779Z",
"structure_string": "Rb2 Na1 Y1 Br6\n1.0\n6.841645 0.000000 3.950025\n2.280548 6.450364 3.950025\n-0.000000 -0.000000 7.900050\nRb Na Y Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Y\n0.752651 0.247348 0.247349 Br\n0.247348 0.247348 0.752652 Br\n0.247348 0.752651 0.752653 Br\n0.247348 0.752651 0.247349 Br\n0.752651 0.247348 0.752653 Br\n0.752652 0.752651 0.247349 Br\n",
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{
"id": "jvasp-97691",
"created_at": "2022-09-04T14:36:14.303656Z",
"updated_at": "2022-09-04T14:36:14.303683Z",
"structure_string": "Dy4 Mn8 O20\n1.0\n5.656007 0.000000 0.000000\n0.000000 7.232405 -0.000000\n0.000000 0.000000 8.523048\nDy Mn O\n4 8 20\ndirect\n0.000000 0.137772 0.172285 Dy\n0.000000 0.637772 0.327715 Dy\n0.000000 0.362228 0.672285 Dy\n0.000000 0.862229 0.827715 Dy\n0.255825 0.000000 0.500000 Mn\n0.744176 0.500000 0.000000 Mn\n0.744176 0.000000 0.500000 Mn\n0.255825 0.500000 0.000000 Mn\n0.500000 0.406333 0.351904 Mn\n0.500000 0.593667 0.648096 Mn\n0.500000 0.906334 0.148096 Mn\n0.500000 0.093667 0.851904 Mn\n0.000000 0.334847 0.945273 O\n0.000000 0.665154 0.054728 O\n0.000000 0.834847 0.554728 O\n0.000000 0.165154 0.445272 O\n0.245716 0.896479 0.293014 O\n0.729518 0.500000 0.500000 O\n0.270482 0.000000 0.000000 O\n0.500000 0.154815 0.431929 O\n0.500000 0.845185 0.568071 O\n0.500000 0.654816 0.068071 O\n0.500000 0.345185 0.931929 O\n0.245716 0.396479 0.206986 O\n0.245716 0.603522 0.793015 O\n0.754284 0.896479 0.293014 O\n0.754284 0.103522 0.706986 O\n0.754284 0.603522 0.793015 O\n0.754284 0.396479 0.206986 O\n0.245716 0.103522 0.706986 O\n0.729518 0.000000 0.000000 O\n0.270482 0.500000 0.500000 O\n",
"nsites": 32,
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"density": 6.713116952215912,
"density_atomic": 0.09178302517608762,
"volume": 348.6483468877534,
"volume_molar": 6.561279439685497,
"formula_full": "Dy4 Mn8 O20",
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"formula_anonymous": "AB2C5",
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"spacegroup": 55
},
{
"id": "jvasp-12089",
"created_at": "2022-09-04T14:36:58.885069Z",
"updated_at": "2022-09-04T14:36:58.885092Z",
"structure_string": "Hg4 Br4 O12\n1.0\n4.429891 -0.000000 -1.052941\n-0.605617 8.149164 -2.547927\n-0.035961 -0.081776 9.693804\nHg Br O\n4 4 12\ndirect\n0.900604 0.017889 0.870799 Hg\n0.099395 0.982109 0.129200 Hg\n0.970194 0.517889 0.870799 Hg\n0.029806 0.482110 0.129201 Hg\n0.278326 0.662837 0.647113 Br\n0.631212 0.837161 0.352886 Br\n0.721673 0.337161 0.352886 Br\n0.368787 0.162838 0.647113 Br\n0.686936 0.047371 0.653135 O\n0.033800 0.452628 0.346864 O\n0.340309 0.215609 0.824883 O\n0.122695 0.834186 0.628822 O\n0.493873 0.665813 0.371177 O\n0.877304 0.165813 0.371177 O\n0.506126 0.334186 0.628822 O\n0.484574 0.715609 0.824883 O\n0.659691 0.784390 0.175116 O\n0.515425 0.284390 0.175116 O\n0.966199 0.547371 0.653135 O\n0.313063 0.952628 0.346864 O\n",
"nsites": 20,
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"elements": [
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"Br",
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],
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"density": 6.257918333119993,
"density_atomic": 0.0573621916740438,
"volume": 348.6617128168402,
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"formula_full": "Hg4 Br4 O12",
"formula_reduced": "HgBrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 15
},
{
"id": "jvasp-120444",
"created_at": "2022-09-04T14:38:50.712278Z",
"updated_at": "2022-09-04T14:38:50.712307Z",
"structure_string": "Ti16 Co8\n1.0\n6.842233 -0.000000 3.950365\n2.280744 6.450919 3.950365\n-0.000000 -0.000000 7.900730\nTi Co\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.436353 0.063647 0.063646 Ti\n0.063646 0.436353 0.436353 Ti\n0.063646 0.436353 0.063647 Ti\n0.436353 0.063647 0.436353 Ti\n0.436353 0.436353 0.063646 Ti\n0.813646 0.186353 0.186353 Ti\n0.186353 0.813647 0.813646 Ti\n0.063647 0.063647 0.436353 Ti\n0.813646 0.186353 0.813646 Ti\n0.186353 0.186353 0.813647 Ti\n0.813646 0.813647 0.186353 Ti\n0.624999 0.625000 0.625000 Ti\n0.624999 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.186353 0.813647 0.186353 Ti\n0.843415 0.843416 0.469754 Co\n0.780245 0.406584 0.406584 Co\n0.406584 0.780246 0.406584 Co\n0.406584 0.406584 0.780245 Co\n0.406584 0.406584 0.406584 Co\n0.469753 0.843416 0.843415 Co\n0.843415 0.469754 0.843415 Co\n0.843415 0.843416 0.843415 Co\n",
"nsites": 24,
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"elements": [
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"density": 5.891835670031671,
"density_atomic": 0.06882156960042098,
"volume": 348.72787905513263,
"volume_molar": 8.750368227526103,
"formula_full": "Ti16 Co8",
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{
"id": "jvasp-28746",
"created_at": "2022-09-04T14:37:45.531689Z",
"updated_at": "2022-09-04T14:37:45.531719Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.348235 -0.000000 -0.000000\n-1.674117 2.899663 0.000020\n-0.000000 -0.000169 35.920483\nTe Mo Se S\n2 4 4 2\ndirect\n0.666640 0.333278 0.415293 Te\n0.666631 0.333260 0.521120 Te\n0.333355 0.666710 0.098259 Mo\n0.333301 0.666602 0.468223 Mo\n0.666680 0.333361 0.274524 Mo\n0.666661 0.333321 0.661943 Mo\n0.333346 0.666693 0.320909 Se\n0.333326 0.666655 0.708282 Se\n0.333347 0.666695 0.228121 Se\n0.333327 0.666655 0.615523 Se\n0.666694 0.333384 0.056026 S\n0.666690 0.333376 0.140525 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te",
"density": 4.851631645098209,
"density_atomic": 0.03440928270936997,
"volume": 348.7431023004815,
"volume_molar": 17.50150042610483,
"formula_full": "Te2 Mo4 Se4 S2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-98575",
"created_at": "2022-09-04T14:36:08.959368Z",
"updated_at": "2022-09-04T14:36:08.959405Z",
"structure_string": "Ba5 Ga5 Pb1\n1.0\n6.076206 0.000020 -0.000000\n-3.038085 5.263816 -0.000001\n-0.000001 -0.000001 10.905934\nBa Ga Pb\n5 5 1\ndirect\n0.999958 0.999908 0.331723 Ba\n0.666615 0.333244 0.203992 Ba\n0.666615 0.333243 0.796008 Ba\n0.999959 -0.000093 0.668277 Ba\n0.333374 0.666729 0.000000 Ba\n0.333373 0.666769 0.674873 Ga\n0.515736 0.484089 0.500000 Ga\n0.515919 0.031786 0.500000 Ga\n0.333373 0.666770 0.325126 Ga\n0.968343 0.484088 0.500000 Ga\n0.000071 0.000139 0.999999 Pb\n",
"nsites": 11,
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"elements": [
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],
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"density": 5.9146784414329865,
"density_atomic": 0.03153521570319259,
"volume": 348.8163868460989,
"volume_molar": 19.096558008925637,
"formula_full": "Ba5 Ga5 Pb1",
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"formula_anonymous": "AB5C5",
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},
{
"id": "jvasp-63762",
"created_at": "2022-09-04T14:36:17.501124Z",
"updated_at": "2022-09-04T14:36:17.501151Z",
"structure_string": "Rb3 B12 H12 I1\n1.0\n4.827283 -5.143993 -0.001822\n4.827283 5.143993 -0.001822\n-0.651550 -0.000000 7.024159\nRb B H I\n3 12 12 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.121406 0.121406 0.841311 B\n0.121406 0.841310 0.121406 B\n0.841310 0.121406 0.121406 B\n0.878594 0.158689 0.878594 B\n0.233159 0.060309 0.060309 B\n0.158689 0.878594 0.878594 B\n0.939691 0.939691 0.766841 B\n0.939691 0.766840 0.939692 B\n0.766840 0.939691 0.939692 B\n0.060309 0.060309 0.233160 B\n0.060309 0.233159 0.060309 B\n0.878594 0.878594 0.158690 B\n0.208987 0.208987 0.729672 H\n0.208987 0.729672 0.208987 H\n0.729672 0.208987 0.208987 H\n0.791012 0.270328 0.791013 H\n0.102977 0.102977 0.398921 H\n0.270328 0.791012 0.791013 H\n0.102977 0.398921 0.102977 H\n0.398921 0.102977 0.102977 H\n0.897022 0.601079 0.897023 H\n0.601079 0.897022 0.897023 H\n0.791012 0.791012 0.270328 H\n0.897022 0.897022 0.601080 H\n0.500000 0.500000 0.500000 I\n",
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"elements": [
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],
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"volume": 348.82873523644145,
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"formula_full": "Rb3 B12 H12 I1",
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{
"id": "jvasp-106225",
"created_at": "2022-09-04T14:36:57.334572Z",
"updated_at": "2022-09-04T14:36:57.334581Z",
"structure_string": "Rb3 Lu1 Cl6\n1.0\n6.843047 -0.000000 3.950835\n2.281016 6.451686 3.950835\n-0.000000 0.000000 7.901670\nRb Lu Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Rb\n0.000000 0.000000 0.000000 Lu\n0.771017 0.228984 0.228983 Cl\n0.228984 0.228984 0.771016 Cl\n0.228984 0.771017 0.771015 Cl\n0.228984 0.771017 0.228983 Cl\n0.771017 0.228984 0.771015 Cl\n0.771017 0.771017 0.228982 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.02866542378075784,
"volume": 348.8523343133923,
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"formula_full": "Rb3 Lu1 Cl6",
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},
{
"id": "jvasp-55695",
"created_at": "2022-09-04T14:38:12.057868Z",
"updated_at": "2022-09-04T14:38:12.057884Z",
"structure_string": "Sr7 H12 Br2\n1.0\n5.020329 -8.695465 -0.000000\n5.020329 8.695465 0.000000\n0.000000 -0.000000 3.995762\nSr H Br\n7 12 2\ndirect\n0.049633 0.776474 0.500000 Sr\n0.925671 0.359625 0.000000 Sr\n0.433954 0.074329 0.000000 Sr\n0.640375 0.566046 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.223527 0.273159 0.500000 Sr\n0.726841 0.950367 0.500000 Sr\n0.695785 0.090924 0.000000 H\n0.395140 0.304215 0.000000 H\n0.909076 0.604860 0.000000 H\n0.211936 0.820019 0.000000 H\n0.179981 0.391917 0.000000 H\n0.608083 0.788064 0.000000 H\n0.944374 0.227028 0.500000 H\n0.282654 0.055626 0.500000 H\n0.119390 0.561834 0.500000 H\n0.438167 0.557557 0.500000 H\n0.442443 0.880610 0.500000 H\n0.772972 0.717346 0.500000 H\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.500000 Br\n",
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"elements": [
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],
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"formula_anonymous": "A2B7C12",
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},
{
"id": "jvasp-29006",
"created_at": "2022-09-04T14:37:47.126834Z",
"updated_at": "2022-09-04T14:37:47.126864Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.347535 0.000000 0.000000\n-1.673767 2.899051 -0.000020\n0.000000 -0.000370 35.949131\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333336 0.666674 0.335849 Te\n0.333306 0.666615 0.229505 Te\n0.333368 0.666738 0.089095 Mo\n0.333305 0.666613 0.476945 W\n0.666656 0.333316 0.282666 W\n0.666664 0.333332 0.654184 W\n0.666692 0.333385 0.042787 Se\n0.666624 0.333250 0.430347 Se\n0.666717 0.333436 0.135481 Se\n0.666644 0.333290 0.523550 Se\n0.333341 0.666686 0.696588 S\n0.333330 0.666661 0.611751 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.1049359585378165,
"density_atomic": 0.03439631103511258,
"volume": 348.8746216927191,
"volume_molar": 17.50810066187753,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
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"spacegroup": 156
},
{
"id": "jvasp-28815",
"created_at": "2022-09-04T14:38:03.686343Z",
"updated_at": "2022-09-04T14:38:03.686353Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.348133 0.000000 0.000000\n-1.674066 2.899327 0.000027\n0.000000 0.000343 35.942013\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666548 0.333097 0.418119 Te\n0.666665 0.333330 0.524497 Te\n0.333523 0.667046 0.094857 Mo\n0.666722 0.333446 0.277774 Mo\n0.333246 0.666495 0.471285 W\n0.666495 0.332994 0.658977 W\n0.333342 0.666686 0.324157 Se\n0.666956 0.333913 0.048538 Se\n0.666793 0.333587 0.141232 Se\n0.333395 0.666793 0.231403 Se\n0.333116 0.666237 0.701353 S\n0.333188 0.666379 0.616554 S\n",
"nsites": 12,
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],
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"density_atomic": 0.03439370388101975,
"volume": 348.90106751841375,
"volume_molar": 17.509427832584596,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
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"spacegroup": 156
},
{
"id": "jvasp-34316",
"created_at": "2022-09-04T14:37:12.372464Z",
"updated_at": "2022-09-04T14:37:12.372495Z",
"structure_string": "Ba2 Pb4 Br2 F10\n1.0\n5.981559 -0.000000 -0.000000\n0.000000 5.981559 0.000000\n-0.000000 -0.000000 9.751756\nBa Pb Br F\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.323579 Pb\n0.000000 0.500000 0.676422 Pb\n0.000000 0.500000 0.277928 Pb\n0.500000 0.000000 0.722072 Pb\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.234694 0.734694 0.811948 F\n0.765306 0.265306 0.811948 F\n0.734694 0.234694 0.188052 F\n0.234694 0.265306 0.811948 F\n0.500000 0.000000 0.962764 F\n0.734694 0.765306 0.188052 F\n0.765306 0.734694 0.811948 F\n0.265306 0.765306 0.188052 F\n0.000000 0.500000 0.037236 F\n0.265306 0.234694 0.188052 F\n",
"nsites": 18,
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],
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"volume": 348.9085466956015,
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"formula_full": "Ba2 Pb4 Br2 F10",
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}
]
}