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{
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"results": [
{
"id": "jvasp-118982",
"created_at": "2022-09-04T14:38:50.803895Z",
"updated_at": "2022-09-04T14:38:50.803921Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.760708 0.080182 -0.651827\n-0.659143 9.428624 -1.660045\n0.053313 -0.028119 6.393454\nLi Mn O\n6 4 10\ndirect\n0.900005 0.699999 0.799992 Li\n0.400009 0.200003 0.800004 Li\n0.089538 0.294756 0.179077 Li\n0.710495 0.105244 0.420929 Li\n0.495402 0.488728 0.991270 Li\n0.304637 0.911278 0.608732 Li\n0.996630 0.005450 0.993577 Mn\n0.601732 0.799374 0.203496 Mn\n0.803347 0.394547 0.606420 Mn\n0.198248 0.600621 0.396496 Mn\n0.143030 0.937213 0.286680 O\n0.547923 0.133556 0.096591 O\n0.252072 0.266441 0.503413 O\n0.338726 0.542095 0.677788 O\n0.461263 0.857904 0.922204 O\n0.939354 0.356239 0.878617 O\n0.860651 0.043765 0.721386 O\n0.743332 0.739966 0.487293 O\n0.056655 0.660032 0.112699 O\n0.656956 0.462783 0.313318 O\n",
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"formula_full": "Li6 Mn4 O10",
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"energy_above_hull": 2.497132198275862,
"spacegroup": 12
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{
"id": "jvasp-112219",
"created_at": "2022-09-04T14:38:43.843058Z",
"updated_at": "2022-09-04T14:38:43.843086Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.255063 -0.011613 -0.528401\n-1.894379 4.240574 -0.134204\n-0.360494 -0.406859 19.532777\nSn H C F\n2 24 12 4\ndirect\n0.932657 0.507796 0.526903 Sn\n0.808104 0.017685 0.024625 Sn\n0.490161 0.994471 0.898581 H\n0.325488 0.619861 0.930869 H\n0.834061 0.526979 0.900750 H\n0.970357 0.881021 0.861139 H\n0.353885 0.251720 0.395998 H\n0.142900 0.628893 0.403953 H\n0.857478 0.807434 0.418784 H\n0.753865 0.455692 0.274924 H\n0.472757 0.612789 0.301156 H\n0.260017 0.914000 0.250586 H\n0.979082 0.071827 0.276592 H\n0.641400 0.100682 0.371206 H\n0.267995 0.314867 0.816146 H\n0.639998 0.383781 0.778770 H\n0.978206 0.318774 0.689467 H\n0.377759 0.419073 0.661290 H\n0.934047 0.806111 0.646412 H\n0.380289 0.273647 0.155642 H\n0.358672 0.939284 0.626068 H\n0.094047 0.426668 0.180116 H\n0.589960 0.901627 0.147061 H\n0.872292 0.718084 0.133456 H\n0.248416 0.810697 0.775298 H\n0.645973 0.907900 0.745995 H\n0.520533 0.396644 0.298865 C\n0.741011 0.685693 0.873192 C\n0.892320 0.586170 0.419050 C\n0.590080 0.314685 0.373098 C\n0.560871 0.810797 0.920273 C\n0.212624 0.130362 0.252747 C\n0.143894 0.211902 0.178448 C\n0.215961 0.521176 0.682575 C\n0.407864 0.706926 0.753596 C\n0.840850 0.940775 0.132570 C\n0.127831 0.728846 0.631701 C\n0.505947 0.503873 0.804612 C\n0.998770 0.497134 0.026461 F\n0.733456 0.032136 0.529101 F\n0.392125 0.399759 0.527096 F\n0.337903 0.128643 0.022080 F\n",
"nsites": 42,
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"volume": 350.57002402285605,
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"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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},
{
"id": "jvasp-101975",
"created_at": "2022-09-04T14:37:50.478303Z",
"updated_at": "2022-09-04T14:37:50.478314Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.258250 0.055769 -0.211701\n-1.729121 4.304232 -0.091547\n0.194417 -0.015877 19.019004\nSn H C F\n2 24 12 4\ndirect\n0.920785 0.984456 0.476282 Sn\n0.383484 0.829000 0.960756 Sn\n0.519507 0.614505 0.082416 H\n0.078987 0.479804 0.061731 H\n0.079259 0.014568 0.099005 H\n0.508144 0.128267 0.125805 H\n0.365388 0.185292 0.673014 H\n0.282384 0.407925 0.565524 H\n0.868061 0.272812 0.595700 H\n0.711828 0.638442 0.637857 H\n0.755037 0.941966 0.699315 H\n0.777595 0.440297 0.749705 H\n0.172214 0.525680 0.713156 H\n0.317878 0.883429 0.611224 H\n0.364560 0.700861 0.212156 H\n0.936067 0.587588 0.184647 H\n0.223562 0.796734 0.337894 H\n0.794534 0.682959 0.311200 H\n0.783504 0.196979 0.354404 H\n-0.008004 0.935688 0.821414 H\n0.224092 0.331908 0.374917 H\n0.394896 0.022966 0.788482 H\n0.452333 0.553830 0.840930 H\n0.026961 0.423425 0.864726 H\n0.366245 0.223314 0.252157 H\n0.937670 0.109830 0.224714 H\n0.892068 0.805976 0.675724 C\n0.271241 0.926349 0.119425 C\n0.073181 0.200718 0.579530 C\n0.182459 0.019090 0.635252 C\n0.309169 0.687287 0.067266 C\n0.000468 0.632745 0.733855 C\n0.165093 0.830055 0.800774 C\n0.031486 0.884860 0.317481 C\n0.129408 0.020955 0.245348 C\n0.248051 0.630509 0.855838 C\n0.993913 0.124307 0.369582 C\n0.172948 0.789864 0.191510 C\n0.911767 0.930241 0.960302 F\n0.392889 0.882673 0.476744 F\n0.750091 0.515593 0.476317 F\n0.554993 0.297879 0.960952 F\n",
"nsites": 42,
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"elements": [
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"F"
],
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"density": 2.281697961778521,
"density_atomic": 0.11979876331503937,
"volume": 350.5879262672437,
"volume_molar": 5.026880573185339,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 1
},
{
"id": "jvasp-20842",
"created_at": "2022-09-04T14:38:36.513082Z",
"updated_at": "2022-09-04T14:38:36.513102Z",
"structure_string": "Be4 Al8 O16\n1.0\n4.461366 -0.000000 0.000000\n-0.000000 5.523769 0.000000\n0.000000 0.000000 9.484499\nBe Al O\n4 8 16\ndirect\n0.066654 0.250000 0.407322 Be\n0.933347 0.750000 0.592678 Be\n0.433346 0.250000 0.907322 Be\n0.566654 0.750000 0.092678 Be\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.505642 0.250000 0.227040 Al\n0.994359 0.250000 0.727040 Al\n0.494358 0.750000 0.772960 Al\n0.005642 0.750000 0.272960 Al\n0.212874 0.750000 0.090382 O\n0.259360 0.250000 0.066461 O\n0.759360 0.750000 0.433539 O\n0.287127 0.750000 0.590382 O\n0.787127 0.250000 0.909618 O\n0.712874 0.250000 0.409618 O\n0.743006 0.515849 0.163200 O\n0.256995 0.484151 0.836800 O\n0.243005 0.484151 0.336800 O\n0.256995 0.015849 0.836800 O\n0.743006 0.984151 0.163200 O\n0.243005 0.015849 0.336800 O\n0.240640 0.250000 0.566461 O\n0.756995 0.515849 0.663200 O\n0.756995 0.984151 0.663200 O\n0.740641 0.750000 0.933539 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Be4 Al8 O16",
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"spacegroup": 62
},
{
"id": "jvasp-119380",
"created_at": "2022-09-04T14:38:50.975959Z",
"updated_at": "2022-09-04T14:38:50.975989Z",
"structure_string": "Li5 Co2 Ni5 O12\n1.0\n4.869269 0.011357 0.880826\n-2.435908 4.315724 -0.435852\n0.015425 0.048334 9.524204\nLi Co Ni O\n5 2 5 12\ndirect\n0.166483 0.838819 0.007174 Li\n0.669970 0.834999 0.493062 Li\n0.087072 0.173436 0.249823 Li\n0.339146 0.173848 0.493675 Li\n0.836472 0.172217 0.007331 Li\n0.250837 0.501597 0.750274 Co\n0.750915 0.497409 0.250258 Co\n0.914633 0.833637 0.749422 Ni\n0.420872 0.838002 0.250078 Ni\n0.580728 0.164115 0.749655 Ni\n0.001828 0.492738 0.495427 Ni\n0.488716 0.493346 0.005374 Ni\n0.706912 0.180179 0.366748 O\n0.043597 0.801981 0.367649 O\n0.285732 0.823694 0.638306 O\n0.129212 0.521627 0.130677 O\n0.764521 0.805794 0.133367 O\n0.532452 0.812038 0.864818 O\n0.393731 0.524785 0.367356 O\n0.618650 0.500970 0.628932 O\n0.477431 0.178249 0.136376 O\n0.870011 0.493142 0.864705 O\n0.224521 0.188783 0.866152 O\n0.964381 0.192233 0.633370 O\n",
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],
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},
{
"id": "jvasp-112181",
"created_at": "2022-09-04T14:38:45.122359Z",
"updated_at": "2022-09-04T14:38:45.122378Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.815931 0.032665 -0.479452\n-0.586659 4.304817 -0.610692\n0.148730 -0.181590 12.703338\nCd H C O\n1 12 8 4\ndirect\n0.043684 0.135006 0.167166 Cd\n0.410122 0.187868 0.517249 H\n0.116132 0.304016 0.897339 H\n0.562353 0.338219 0.949422 H\n0.265969 0.255971 0.709254 H\n0.720373 0.292415 0.753303 H\n0.352763 0.722897 0.620158 H\n0.870600 0.260431 0.556699 H\n0.246543 0.794730 0.815187 H\n0.695090 0.811515 0.864884 H\n0.434383 0.655095 0.424387 H\n0.889778 0.736108 0.465277 H\n0.807819 0.772693 0.665155 H\n0.286611 0.680901 0.025626 C\n0.352729 0.473931 0.925177 C\n0.452309 0.649236 0.835519 C\n0.503355 0.428174 0.734342 C\n0.633800 0.373900 0.539746 C\n0.669926 0.544622 0.444619 C\n0.750521 0.350011 0.343551 C\n0.575684 0.594379 0.640216 C\n0.061837 0.585354 0.084265 O\n0.616390 0.405520 0.251451 O\n0.968241 0.152517 0.348599 O\n0.441646 0.960469 0.049069 O\n",
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{
"id": "jvasp-95149",
"created_at": "2022-09-04T14:36:31.858290Z",
"updated_at": "2022-09-04T14:36:31.858314Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.414235 0.025707 -0.103182\n0.025707 6.414235 0.103182\n-0.179528 0.179528 10.966193\nSr H O\n2 32 20\ndirect\n-0.018108 -0.008890 0.257049 Sr\n0.008890 0.018109 0.757049 Sr\n0.291957 0.401436 0.650365 H\n0.042996 0.441987 0.628845 H\n0.374108 0.743136 0.640989 H\n0.309827 0.895150 0.528057 H\n0.626263 0.298449 0.652502 H\n0.701944 0.156682 0.544040 H\n0.104852 0.690174 0.028057 H\n0.701553 0.373738 0.152502 H\n0.843320 0.298057 0.044040 H\n0.558014 0.957005 0.128846 H\n0.598565 0.708044 0.150366 H\n0.314218 0.123636 0.050332 H\n0.382207 0.277475 0.157945 H\n0.722526 0.617794 0.657945 H\n0.876365 0.685783 0.550332 H\n0.256865 0.625893 0.140989 H\n0.626910 0.723657 0.858584 H\n0.703141 0.850692 0.974188 H\n0.276344 0.373091 0.358584 H\n0.149309 0.296860 0.474188 H\n0.733951 0.596382 0.361970 H\n0.564481 0.025728 0.389915 H\n0.613699 0.267500 0.361908 H\n0.380318 0.927850 0.270435 H\n0.973549 0.532741 0.376285 H\n0.408124 0.706522 0.345233 H\n0.732501 0.386302 0.861908 H\n0.974273 0.435520 0.889914 H\n0.072151 0.619684 0.770435 H\n0.293479 0.591878 0.845233 H\n0.467260 0.026453 0.876284 H\n0.403619 0.266050 0.861969 H\n0.346892 0.124333 0.886249 O\n0.135744 0.718829 0.113942 O\n0.713644 0.173578 0.633709 O\n0.281172 0.864258 0.613942 O\n0.152182 0.331459 0.629697 O\n0.868765 0.673250 0.641111 O\n0.693421 0.859765 0.882807 O\n0.826423 0.286357 0.133710 O\n0.140584 0.646808 0.850347 O\n0.509611 0.500690 0.824624 O\n0.353194 0.859417 0.350347 O\n0.680257 0.127699 0.388771 O\n0.875668 0.653109 0.386249 O\n0.140237 0.306580 0.382808 O\n0.482411 0.498618 0.187679 O\n0.501383 0.517590 0.687679 O\n0.499311 0.490390 0.324624 O\n0.668542 0.847819 0.129697 O\n0.872302 0.319744 0.888771 O\n0.326751 0.131236 0.141111 O\n",
"nsites": 54,
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"elements": [
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],
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"volume": 450.9297807846561,
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"formula_full": "Sr2 H32 O20",
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"spacegroup": 9
},
{
"id": "jvasp-119286",
"created_at": "2022-09-04T14:38:48.757877Z",
"updated_at": "2022-09-04T14:38:48.757902Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.062834 -0.203134 0.018902\n-2.219633 7.106019 -1.428142\n-0.020669 0.006434 5.640185\nLi Mn Co O\n7 4 1 12\ndirect\n0.333333 0.333333 0.833334 Li\n0.493468 0.010848 0.752821 Li\n0.173198 0.655818 0.913847 Li\n0.830789 0.332269 0.586740 Li\n0.835877 0.334399 0.079928 Li\n0.179516 0.664881 0.416510 Li\n0.487150 0.001786 0.250159 Li\n0.001214 0.009239 0.502121 Mn\n0.665451 0.657427 0.164547 Mn\n0.001054 0.008615 0.002275 Mn\n0.665611 0.658052 0.664393 Mn\n0.333333 0.333333 0.333334 Co\n0.062430 0.844739 0.711780 O\n0.604236 0.821927 0.954889 O\n0.377374 0.159136 0.531014 O\n0.289292 0.507530 0.135654 O\n0.768779 0.517702 0.379704 O\n0.897887 0.148965 0.286964 O\n0.057086 0.840605 0.209410 O\n0.609581 0.826062 0.457258 O\n0.376278 0.158777 0.048433 O\n0.290388 0.507890 0.618236 O\n0.756439 0.514019 0.878239 O\n0.910225 0.152648 0.788430 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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},
{
"id": "jvasp-102439",
"created_at": "2022-09-04T14:36:40.924240Z",
"updated_at": "2022-09-04T14:36:40.924271Z",
"structure_string": "Li1 H1 F2\n1.0\n2.575374 -0.007995 1.456994\n0.863951 2.426150 1.456994\n0.036670 0.025782 5.371707\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 -0.000000 0.500000 H\n0.812522 0.812525 0.758860 F\n0.187476 0.187476 0.241139 F\n",
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{
"id": "jvasp-47054",
"created_at": "2022-09-04T14:38:08.182000Z",
"updated_at": "2022-09-04T14:38:08.182027Z",
"structure_string": "Li2 Fe1 Ni1 O4\n1.0\n4.991119 -0.244653 0.000000\n1.964381 4.594816 0.000000\n-3.477750 -2.175081 2.854015\nLi Fe Ni O\n2 1 1 4\ndirect\n0.250000 0.750001 0.500001 Li\n0.500000 0.500001 -0.000000 Li\n0.750000 0.250001 0.500001 Fe\n0.000000 0.000000 0.000000 Ni\n0.519991 0.019992 0.500001 O\n0.235270 0.235271 -0.000000 O\n0.980009 0.480011 0.500001 O\n0.764729 0.764731 -0.000000 O\n",
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"formula_full": "Li2 Fe1 Ni1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 119
},
{
"id": "jvasp-112919",
"created_at": "2022-09-04T14:38:44.734565Z",
"updated_at": "2022-09-04T14:38:44.734588Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.845111 0.049093 0.049976\n-0.224527 14.283679 -0.244579\n-0.089562 0.037850 4.929855\nLi Mn Co O\n7 4 1 12\ndirect\n0.000029 0.168330 0.665056 Li\n0.500943 0.511245 0.499379 Li\n-0.001045 0.811281 0.307619 Li\n0.500017 0.169837 0.171496 Li\n0.001116 0.520282 0.025717 Li\n0.499094 0.819319 0.830507 Li\n0.500029 0.665838 0.165775 Li\n0.000476 0.000482 -0.003029 Mn\n0.000036 0.665612 0.665807 Mn\n0.499448 0.334354 0.838369 Mn\n0.500487 0.000419 0.496626 Mn\n0.999460 0.333439 0.336985 Co\n0.500002 0.077399 0.832338 O\n-0.001011 0.403967 0.671725 O\n0.499530 0.740836 0.509412 O\n-0.000008 0.077560 0.332034 O\n0.498963 0.403717 0.168773 O\n-0.000257 0.744658 0.970265 O\n0.499926 0.259363 0.506323 O\n0.000309 0.586932 0.361479 O\n0.500992 0.927570 0.162141 O\n-0.000065 0.258356 0.001942 O\n0.500539 0.590578 0.822083 O\n0.000980 0.928627 0.661171 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.300808184063203,
"density_atomic": 0.11970795742336052,
"volume": 200.48792508522493,
"volume_molar": 5.0306937730981645,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 2.787294661063218,
"spacegroup": 6
},
{
"id": "jvasp-45803",
"created_at": "2022-09-04T14:38:07.943106Z",
"updated_at": "2022-09-04T14:38:07.943136Z",
"structure_string": "Li8 Ti1 Mn3 O12\n1.0\n4.890272 -0.001057 -0.000212\n0.004822 4.902837 -0.000169\n0.000061 0.000487 8.362322\nLi Ti Mn O\n8 1 3 12\ndirect\n0.001066 0.499683 0.923456 Li\n0.000853 0.499720 0.231954 Li\n0.000745 0.999698 0.561372 Li\n0.000839 0.999714 0.253104 Li\n0.500950 0.499606 0.756598 Li\n0.500744 -0.000403 0.727333 Li\n0.500786 0.999709 0.416772 Li\n0.500920 0.499717 0.069962 Li\n0.000803 0.999696 0.900594 Ti\n0.500863 0.499712 0.403056 Mn\n0.500837 0.999718 0.085870 Mn\n0.000873 0.499706 0.579687 Mn\n0.825484 0.284325 0.417768 O\n0.142031 0.743635 0.740160 O\n0.176234 0.715099 0.417775 O\n0.180502 0.780098 0.071783 O\n0.326705 0.282867 0.567220 O\n0.332362 0.220987 0.921046 O\n0.349942 0.248012 0.245394 O\n0.651766 0.751426 0.245403 O\n0.669318 0.778419 0.921050 O\n0.675015 0.716538 0.567227 O\n0.821195 0.219326 0.071779 O\n0.859686 0.255764 0.740151 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.811448777418948,
"density_atomic": 0.11970265728715238,
"volume": 200.49680219234287,
"volume_molar": 5.030916519717355,
"formula_full": "Li8 Ti1 Mn3 O12",
"formula_reduced": "Li8TiMn3O12",
"formula_anonymous": "AB3C8D12",
"energy_above_hull": 2.6171480023946367,
"spacegroup": 3
}
]
}