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{
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"results": [
{
"id": "jvasp-119589",
"created_at": "2022-09-04T14:38:53.972012Z",
"updated_at": "2022-09-04T14:38:53.972043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n7.137852 -0.004376 2.363873\n6.573328 2.782139 2.363873\n0.030364 0.006152 9.959905\nLi Mn Co O\n7 2 3 12\ndirect\n0.162385 0.162385 0.255497 Li\n0.838279 0.838277 0.735944 Li\n0.499364 0.499363 0.277783 Li\n0.171955 0.171954 0.743627 Li\n0.833463 0.833461 0.256009 Li\n0.495027 0.495026 0.729077 Li\n-0.004938 -0.004938 0.503981 Li\n0.000480 0.000480 0.000268 Mn\n0.663077 0.663075 0.496559 Mn\n0.666743 0.666741 0.001167 Co\n0.336069 0.336068 0.501023 Co\n0.333771 0.333770 -0.001230 Co\n0.753181 0.753179 0.609531 O\n0.244457 0.244456 0.895597 O\n0.907412 0.907410 0.387177 O\n0.579795 0.579793 0.889596 O\n0.246740 0.246739 0.388568 O\n0.914905 0.914903 0.890074 O\n0.592436 0.592434 0.379386 O\n0.093179 0.093179 0.613704 O\n0.755905 0.755904 0.104652 O\n0.409812 0.409810 0.620545 O\n0.085810 0.085810 0.110796 O\n0.420705 0.420704 0.110670 O\n",
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],
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"volume": 197.86701704538012,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 8
},
{
"id": "jvasp-119588",
"created_at": "2022-09-04T14:38:51.754848Z",
"updated_at": "2022-09-04T14:38:51.754871Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.812718 0.101589 -0.278694\n-0.133046 5.675239 0.686121\n0.007166 -0.103930 14.368233\nLi Mn Co O\n8 2 4 14\ndirect\n0.998594 0.495028 0.997142 Li\n0.575117 0.213727 0.150027 Li\n0.153546 0.940293 0.306943 Li\n0.424509 0.783142 0.849061 Li\n0.854246 0.075529 0.708496 Li\n0.277971 0.351143 0.556342 Li\n0.715377 0.641596 0.430859 Li\n0.715354 0.146286 0.430765 Li\n-0.000915 -0.002645 0.998123 Mn\n0.572574 0.713811 0.144950 Mn\n0.856629 0.570083 0.713349 Co\n0.428119 0.284563 0.856198 Co\n0.144923 0.424727 0.289622 Co\n0.284153 0.862645 0.568615 Co\n0.790135 0.625802 0.580015 O\n0.497427 0.231718 0.995260 O\n0.067683 0.951887 0.135653 O\n0.638365 0.668633 0.277042 O\n0.925305 0.512816 0.851070 O\n0.353932 0.799184 0.708448 O\n0.786170 0.083556 0.573129 O\n0.208759 0.400902 0.417470 O\n0.502039 0.760508 0.003553 O\n0.072931 0.483272 0.145204 O\n0.643337 0.206027 0.285953 O\n0.931668 0.048348 0.862793 O\n0.361489 0.339747 0.722624 O\n0.220568 0.887675 0.441295 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12186594759071959,
"volume": 229.76065548709747,
"volume_molar": 4.9416107444755974,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-119587",
"created_at": "2022-09-04T14:38:52.309324Z",
"updated_at": "2022-09-04T14:38:52.309360Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.068490 0.006132 2.002681\n1.418641 5.899288 1.961548\n-0.015215 0.017927 6.382244\nLi Mn Co O\n8 2 4 14\ndirect\n0.918598 0.227081 0.364698 Li\n0.212720 0.367199 0.924779 Li\n0.510094 0.500322 0.508732 Li\n0.648435 0.075924 0.782074 Li\n0.362911 0.921788 0.214318 Li\n0.060762 0.773757 0.645503 Li\n0.786803 0.630674 0.067417 Li\n0.849734 0.435761 0.712287 Li\n0.995801 0.003886 -0.000043 Mn\n0.284590 0.149259 0.570427 Mn\n0.430136 0.713620 0.855785 Co\n0.717094 0.853935 0.429972 Co\n0.572828 0.286599 0.140087 Co\n0.141302 0.568835 0.287162 Co\n0.113161 0.688810 0.975382 O\n0.886888 0.299368 0.042228 O\n0.188447 0.451740 0.590395 O\n0.452940 0.595838 0.164234 O\n0.598153 0.168431 0.456388 O\n0.307950 0.031667 0.884951 O\n0.029856 0.878820 0.310763 O\n0.729790 0.757147 0.740085 O\n0.985659 0.097425 0.687426 O\n0.259763 0.256399 0.261892 O\n0.529427 0.403458 0.840699 O\n0.688623 0.975238 0.114256 O\n0.406084 0.833392 0.541725 O\n0.831436 0.553633 0.386374 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.12256808632057307,
"volume": 228.4444576116401,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
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{
"id": "jvasp-119586",
"created_at": "2022-09-04T14:38:49.335248Z",
"updated_at": "2022-09-04T14:38:49.335273Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.832761 -0.000000 0.000000\n0.000000 5.797553 0.058417\n-0.000000 0.010057 8.081365\nLi Mn Co O\n5 2 1 8\ndirect\n0.000000 -0.010200 0.494289 Li\n0.500000 0.268605 0.275360 Li\n-0.000000 0.499640 0.005002 Li\n0.500000 0.739577 0.721744 Li\n-0.000000 0.510953 0.495582 Li\n0.000000 -0.002806 0.004610 Mn\n0.500000 0.254344 0.738801 Mn\n0.500000 0.745719 0.254934 Co\n-0.000000 0.528154 0.247698 O\n0.500000 0.770964 0.005418 O\n-0.000000 0.017020 0.763408 O\n0.500000 0.245772 0.520750 O\n-0.000000 0.472408 0.755398 O\n0.500000 0.751012 0.483075 O\n-0.000000 0.983510 0.238152 O\n0.500000 0.225327 0.995777 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147736108477112,
"density_atomic": 0.12055522665586835,
"volume": 132.71925609391369,
"volume_molar": 4.995337761000225,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy_above_hull": 2.567128961422414,
"spacegroup": 6
},
{
"id": "jvasp-119585",
"created_at": "2022-09-04T14:38:54.036403Z",
"updated_at": "2022-09-04T14:38:54.036429Z",
"structure_string": "Li8 Co6 O14\n1.0\n2.819513 0.035678 -0.283572\n-0.130765 5.658055 -0.603534\n0.002670 0.018948 14.202582\nLi Co O\n8 6 14\ndirect\n0.934824 0.209278 0.869550 Li\n0.499999 0.500001 0.000000 Li\n0.065173 0.790723 0.130450 Li\n0.358404 0.933119 0.716741 Li\n0.786308 0.644593 0.572536 Li\n0.213689 0.355409 0.427464 Li\n0.641593 0.066883 0.283260 Li\n0.499999 0.000000 0.000000 Li\n0.785697 0.144200 0.571386 Co\n0.214300 0.855802 0.428614 Co\n0.357277 0.430847 0.714558 Co\n0.069699 0.278373 0.139344 Co\n0.930298 0.721629 0.860656 Co\n0.642720 0.569154 0.285442 Co\n0.288262 0.374769 0.576674 O\n0.859829 0.659721 0.719856 O\n0.575171 0.514131 0.150492 O\n0.005477 0.255333 0.010962 O\n0.427577 0.941619 0.855370 O\n0.140169 0.340281 0.280145 O\n0.711735 0.625233 0.423326 O\n0.853777 0.201452 0.707382 O\n0.572420 0.058383 0.144631 O\n0.994520 0.744668 0.989038 O\n0.424826 0.485870 0.849508 O\n0.716948 0.086439 0.434087 O\n0.283050 0.913563 0.565913 O\n0.146220 0.798549 0.292618 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.637965347393112,
"density_atomic": 0.12352397083510291,
"volume": 226.67665078042478,
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"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
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"spacegroup": 12
},
{
"id": "jvasp-119584",
"created_at": "2022-09-04T14:38:35.776583Z",
"updated_at": "2022-09-04T14:38:35.776613Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.655250 -0.008768 1.599535\n1.528385 4.702429 0.564065\n0.027954 -0.061514 7.495676\nLi Mn Co O\n6 2 2 10\ndirect\n-0.000001 0.500001 0.500001 Li\n0.596267 0.499977 0.307413 Li\n0.199885 0.499987 0.100218 Li\n0.800113 0.500014 0.899784 Li\n0.403731 0.500023 0.692590 Li\n0.500000 0.000000 0.500001 Li\n0.900299 0.000000 0.699418 Mn\n0.099700 0.000000 0.300584 Mn\n0.300483 -0.000001 0.899039 Co\n0.699516 0.000001 0.100962 Co\n0.140482 0.225365 0.712661 O\n0.646923 0.774610 0.712621 O\n0.221022 0.769048 0.499965 O\n0.859516 0.774636 0.287341 O\n0.443069 0.779902 0.101285 O\n0.044409 0.779898 0.898648 O\n0.353075 0.225390 0.287381 O\n0.955589 0.220103 0.101355 O\n0.556929 0.220099 0.898718 O\n0.778976 0.230953 0.500037 O\n",
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],
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"volume": 163.9889054832716,
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"formula_full": "Li6 Mn2 Co2 O10",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 12
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{
"id": "jvasp-119583",
"created_at": "2022-09-04T14:38:52.233346Z",
"updated_at": "2022-09-04T14:38:52.233367Z",
"structure_string": "Nb9 Ir1 S20\n1.0\n6.731963 0.012384 1.011833\n3.137644 8.328547 1.756494\n0.020927 0.411473 10.713028\nNb Ir S\n9 1 20\ndirect\n0.500000 -0.000000 -0.000000 Nb\n0.708190 0.398049 0.394454 Nb\n0.571477 0.210516 0.220032 Nb\n0.291810 0.601951 0.605546 Nb\n0.193620 0.409523 0.412504 Nb\n0.900975 0.817926 0.819709 Nb\n0.099025 0.182074 0.180290 Nb\n0.806380 0.590476 0.587495 Nb\n0.428523 0.789484 0.779967 Nb\n0.000000 0.000000 0.000000 Ir\n0.148796 0.888940 0.629557 S\n0.045904 0.523173 0.769887 S\n0.335601 0.113129 0.371572 S\n0.546151 0.688010 0.426674 S\n0.453849 0.311989 0.573326 S\n0.664398 0.886870 0.628427 S\n0.954096 0.476827 0.230112 S\n0.750631 0.923916 0.167509 S\n0.851204 0.111060 0.370443 S\n0.250142 0.900305 0.167961 S\n0.164187 0.720320 0.971204 S\n0.045884 0.695619 0.426102 S\n0.441583 0.494909 0.230847 S\n0.954115 0.304380 0.573897 S\n0.749858 0.099694 0.832038 S\n0.656014 0.711404 0.968446 S\n0.835813 0.279680 0.028795 S\n0.249369 0.076084 0.832490 S\n0.343986 0.288596 0.031553 S\n0.558417 0.505091 0.769153 S\n",
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],
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"density": 4.6480383589180825,
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"volume": 596.5010158732987,
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"formula_full": "Nb9 Ir1 S20",
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"spacegroup": 2
},
{
"id": "jvasp-119580",
"created_at": "2022-09-04T14:38:35.719888Z",
"updated_at": "2022-09-04T14:38:35.719915Z",
"structure_string": "Pr2 Er6 S12\n1.0\n3.959102 0.000000 0.000000\n-0.000000 10.417110 3.559242\n-0.000000 0.015048 11.295686\nPr Er S\n2 6 12\ndirect\n0.750000 0.550217 0.803778 Pr\n0.250000 0.449783 0.196222 Pr\n0.750000 0.179421 0.998642 Er\n0.250000 0.820579 0.001358 Er\n0.750000 0.942774 0.666868 Er\n0.250000 0.057226 0.333132 Er\n0.750000 0.661357 0.412661 Er\n0.250000 0.338643 0.587339 Er\n0.250000 0.766905 0.771118 S\n0.750000 0.233096 0.228882 S\n0.250000 0.582648 0.592764 S\n0.750000 0.417352 0.407236 S\n0.250000 0.106857 0.557053 S\n0.250000 0.020420 0.112532 S\n0.250000 0.698582 0.250951 S\n0.750000 0.301418 0.749049 S\n0.750000 0.620197 0.036008 S\n0.750000 0.979580 0.887468 S\n0.750000 0.893143 0.442947 S\n0.250000 0.379803 0.963992 S\n",
"nsites": 20,
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],
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"formula_full": "Pr2 Er6 S12",
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"spacegroup": 11
},
{
"id": "jvasp-11958",
"created_at": "2022-09-04T14:35:47.910904Z",
"updated_at": "2022-09-04T14:35:47.910934Z",
"structure_string": "Al18 Co4\n1.0\n6.204798 0.000000 -0.511973\n0.000000 6.304207 0.000000\n0.006139 0.000000 8.579269\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.783019 0.116422 0.454633 Al\n0.216982 0.616422 0.045367 Al\n0.216982 0.883579 0.545367 Al\n0.783019 0.383579 0.954633 Al\n0.609994 0.690377 0.502869 Al\n0.390007 0.190377 0.997132 Al\n0.390007 0.309624 0.497132 Al\n0.912271 0.791987 0.272269 Al\n0.609994 0.809624 0.002868 Al\n0.087729 0.208013 0.727732 Al\n0.912271 0.708013 0.772269 Al\n0.594979 0.469772 0.230544 Al\n0.405022 0.969772 0.269456 Al\n0.405022 0.530229 0.769456 Al\n0.594979 0.030229 0.730545 Al\n0.000000 0.500000 0.500000 Al\n0.087729 0.291987 0.227732 Al\n0.263514 0.620070 0.333574 Co\n0.736486 0.379931 0.666426 Co\n0.263514 0.879931 0.833575 Co\n0.736486 0.120069 0.166426 Co\n",
"nsites": 22,
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"elements": [
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"volume": 335.6093399517123,
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},
{
"id": "jvasp-119579",
"created_at": "2022-09-04T14:38:35.655495Z",
"updated_at": "2022-09-04T14:38:35.655524Z",
"structure_string": "Ce2 Lu6 S12\n1.0\n3.906656 0.000000 0.000000\n-0.000000 10.314891 3.552513\n-0.000000 -0.000414 11.158971\nCe Lu S\n2 6 12\ndirect\n0.750001 0.550711 0.803782 Ce\n0.250000 0.449290 0.196217 Ce\n0.750001 0.178781 -0.000017 Lu\n0.250000 0.821219 0.000017 Lu\n0.750001 0.943491 0.665889 Lu\n0.250000 0.056509 0.334110 Lu\n0.750001 0.660638 0.412683 Lu\n0.250000 0.339363 0.587317 Lu\n0.250000 0.768495 0.769924 S\n0.750001 0.231505 0.230075 S\n0.250000 0.582474 0.591720 S\n0.750001 0.417527 0.408279 S\n0.250000 0.108124 0.556747 S\n0.250000 0.020256 0.113095 S\n0.250000 0.698890 0.250107 S\n0.750001 0.301110 0.749893 S\n0.750001 0.621207 0.035831 S\n0.750001 0.979744 0.886904 S\n0.750001 0.891877 0.443252 S\n0.250000 0.378793 0.964169 S\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Ce2 Lu6 S12",
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},
{
"id": "jvasp-119578",
"created_at": "2022-09-04T14:38:49.154718Z",
"updated_at": "2022-09-04T14:38:49.154740Z",
"structure_string": "Dy5 Mo2 O12\n1.0\n6.506056 -0.006386 1.902623\n3.980369 5.146403 1.902623\n0.000561 0.000275 7.530685\nDy Mo O\n5 2 12\ndirect\n0.305824 0.305824 0.360357 Dy\n0.694177 0.694176 0.639641 Dy\n0.314905 0.314905 0.822165 Dy\n0.685096 0.685094 0.177833 Dy\n-0.000000 0.000000 0.500000 Dy\n0.781852 0.218148 -0.000001 Mo\n0.218150 0.781850 -0.000000 Mo\n0.000612 0.000613 0.204525 O\n0.999388 0.999387 0.795474 O\n0.407141 0.902277 0.425111 O\n0.902278 0.407140 0.425111 O\n0.592860 0.097723 0.574888 O\n0.092634 0.579659 0.082765 O\n0.579660 0.092633 0.082765 O\n0.500756 0.500756 0.816959 O\n0.420341 0.907366 0.917234 O\n0.907367 0.420340 0.917234 O\n0.097723 0.592860 0.574888 O\n0.499245 0.499244 0.183039 O\n",
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"elements": [
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],
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"density": 7.873026729821821,
"density_atomic": 0.07529735117863515,
"volume": 252.3329134769226,
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"formula_full": "Dy5 Mo2 O12",
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"formula_anonymous": "A2B5C12",
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"spacegroup": 12
},
{
"id": "jvasp-119575",
"created_at": "2022-09-04T14:38:51.686877Z",
"updated_at": "2022-09-04T14:38:51.686890Z",
"structure_string": "Cd1 Mo6 S8\n1.0\n6.537221 0.027397 -0.258082\n-0.269549 6.531719 -0.258082\n0.026179 0.027397 6.542261\nCd Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.777309 0.587574 0.445680 Mo\n0.445679 0.777310 0.587573 Mo\n0.587573 0.445680 0.777309 Mo\n0.222691 0.412427 0.554321 Mo\n0.554321 0.222692 0.412427 Mo\n0.412427 0.554321 0.222691 Mo\n0.772453 0.772454 0.772453 S\n0.227547 0.227548 0.227547 S\n0.266749 0.623113 0.870360 S\n0.870360 0.266750 0.623113 S\n0.623113 0.870361 0.266750 S\n0.733251 0.376888 0.129640 S\n0.129640 0.733251 0.376887 S\n0.376887 0.129640 0.733251 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cd",
"Mo",
"S"
],
"chemical_system": "Cd-Mo-S",
"density": 5.611991175419039,
"density_atomic": 0.05366912727671697,
"volume": 279.4902909946773,
"volume_molar": 11.220865822822047,
"formula_full": "Cd1 Mo6 S8",
"formula_reduced": "Cd(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 4.023611010000001,
"spacegroup": 148
}
]
}