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{
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{
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"structure_string": "Fe3 S6 O24\n1.0\n7.909770 -4.224585 0.000000\n7.909770 4.224585 0.000000\n5.653432 0.000000 6.960625\nFe S O\n3 6 24\ndirect\n0.356151 0.356151 0.356151 Fe\n0.643498 0.643498 0.643498 Fe\n0.851055 0.851055 0.851055 Fe\n0.467125 0.743957 0.039260 S\n0.743957 0.039260 0.467125 S\n0.039260 0.467125 0.743957 S\n0.960366 0.539281 0.249375 S\n0.249375 0.960366 0.539281 S\n0.539281 0.249375 0.960366 S\n0.513328 0.291170 0.114177 O\n0.114177 0.513328 0.291170 O\n0.339017 0.943198 0.004989 O\n0.291170 0.114177 0.513328 O\n0.655064 0.718662 0.023667 O\n0.387991 0.610740 0.232137 O\n0.610740 0.232137 0.387991 O\n0.943198 0.004989 0.339017 O\n0.232137 0.387991 0.610740 O\n0.980528 0.679043 0.047644 O\n0.970651 0.359135 0.273868 O\n0.273868 0.970651 0.359135 O\n0.718662 0.023667 0.655064 O\n0.023667 0.655064 0.718662 O\n0.004989 0.339017 0.943198 O\n0.768937 0.628922 0.380514 O\n0.047644 0.980528 0.679043 O\n0.380514 0.768937 0.628922 O\n0.628922 0.380514 0.768937 O\n0.359135 0.273868 0.970651 O\n0.679976 0.894319 0.504616 O\n0.679043 0.047644 0.980528 O\n0.894319 0.504616 0.679976 O\n0.504616 0.679976 0.894319 O\n",
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{
"id": "mp-983583",
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"structure_string": "Er2 Zn1 Cu1\n1.0\n0.000000 3.494391 3.494391\n3.494391 0.000000 3.494391\n3.494391 3.494391 0.000000\nEr Zn Cu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n",
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"spacegroup": 225
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{
"id": "mp-1217281",
"created_at": "2022-09-04T14:39:13.300137Z",
"structure_string": "Th2 As1 N1 O1\n1.0\n2.029521 -3.515234 0.000000\n2.029521 3.515234 0.000000\n0.000000 0.000000 7.008589\nTh As N O\n2 1 1 1\ndirect\n0.666667 0.333333 0.716496 Th\n0.000000 0.000000 0.281610 Th\n0.333333 0.666667 0.992294 As\n0.666667 0.333333 0.381416 N\n0.000000 0.000000 0.628185 O\n",
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{
"id": "mp-1244946",
"created_at": "2022-09-04T14:39:14.205741Z",
"structure_string": "Ta50 N50\n1.0\n10.589784 0.002048 -0.198391\n0.002477 10.626465 -0.014221\n-0.191673 -0.005888 11.422804\nTa N\n50 50\ndirect\n0.832101 0.595915 0.121501 Ta\n0.229843 0.868081 0.065378 Ta\n0.559221 0.549166 0.144851 Ta\n0.066955 0.813114 0.262099 Ta\n0.103255 0.767038 0.775841 Ta\n0.114883 0.493815 0.221271 Ta\n0.336165 0.036344 0.345911 Ta\n0.197614 0.187017 0.147672 Ta\n0.714743 0.097644 0.923343 Ta\n0.933765 0.074887 0.409630 Ta\n0.038585 0.004529 0.931915 Ta\n0.139920 0.885991 0.500199 Ta\n0.870217 0.861617 0.580526 Ta\n0.472290 0.207198 0.790893 Ta\n0.777042 0.312620 0.760436 Ta\n0.384415 0.306105 0.318920 Ta\n0.639654 0.462027 0.372835 Ta\n0.745634 0.868130 0.129281 Ta\n0.493124 0.180940 0.533481 Ta\n0.012043 0.305282 0.995467 Ta\n0.640899 0.946838 0.371752 Ta\n0.261674 0.472307 0.004523 Ta\n0.419894 0.875832 0.551559 Ta\n0.574881 0.734517 0.972120 Ta\n0.257863 0.104246 0.614360 Ta\n0.747775 0.336750 0.032548 Ta\n0.949941 0.301768 0.260013 Ta\n0.308106 0.688914 0.373212 Ta\n0.157959 0.338806 0.490244 Ta\n0.494043 0.026661 0.049467 Ta\n0.863383 0.365623 0.526248 Ta\n0.770285 0.584165 0.843864 Ta\n0.633458 0.943115 0.727451 Ta\n0.444276 0.795801 0.194630 Ta\n0.681655 0.199261 0.279076 Ta\n0.437063 0.482032 0.539117 Ta\n0.458242 0.294648 0.083620 Ta\n0.820807 0.717632 0.341885 Ta\n0.840432 0.838667 0.864216 Ta\n0.708044 0.621833 0.575620 Ta\n0.216022 0.204638 0.867762 Ta\n0.008686 0.489504 0.762577 Ta\n0.919546 0.077528 0.146581 Ta\n0.514881 0.453856 0.907702 Ta\n0.285530 0.407637 0.734068 Ta\n0.399210 0.652588 0.736651 Ta\n0.742268 0.113292 0.574828 Ta\n0.149682 0.605960 0.553444 Ta\n0.985121 0.121791 0.693583 Ta\n0.358579 0.928395 0.816616 Ta\n0.193629 0.593689 0.733396 N\n0.803801 0.487146 0.678775 N\n0.245617 0.767419 0.218640 N\n0.066458 0.122004 0.260058 N\n0.422840 0.844144 0.003648 N\n0.012252 0.181373 0.862151 N\n0.133803 0.595675 0.075637 N\n0.213540 0.507899 0.390627 N\n0.355155 0.150937 0.981645 N\n0.000206 0.259874 0.435922 N\n0.572425 0.612631 0.835820 N\n0.533924 0.030772 0.862778 N\n0.877258 0.413667 0.887632 N\n0.321552 0.001926 0.169768 N\n0.075373 0.050281 0.548107 N\n0.043213 0.756036 0.600813 N\n0.626629 0.290807 0.873645 N\n0.544809 0.596778 0.629291 N\n0.021687 0.467707 0.575517 N\n0.712876 0.584611 0.256379 N\n0.548583 0.367536 0.234398 N\n0.981117 0.638541 0.266034 N\n0.052858 0.918285 0.110139 N\n0.922117 0.426543 0.122019 N\n0.583348 0.994588 0.546669 N\n0.341427 0.671862 0.553083 N\n0.146415 0.399261 0.874423 N\n0.486671 0.823431 0.721296 N\n0.959079 0.864652 0.406538 N\n0.976871 0.935941 0.757900 N\n0.504066 0.129593 0.344451 N\n0.580683 0.932857 0.190601 N\n0.957928 0.660865 0.825481 N\n0.190920 0.897149 0.890085 N\n0.291314 0.198528 0.449762 N\n0.844898 0.979780 0.997440 N\n0.755445 0.774000 0.704858 N\n0.260150 0.909617 0.655005 N\n0.288364 0.371175 0.163680 N\n0.431995 0.319248 0.644292 N\n0.719585 0.789528 0.474155 N\n0.790013 0.020987 0.268170 N\n0.201877 0.665441 0.008426 N\n0.625437 0.178615 0.086391 N\n0.152429 0.261295 0.664824 N\n0.785320 0.348511 0.357869 N\n0.780220 0.116603 0.752417 N\n0.442754 0.614097 0.260001 N\n0.782527 0.720497 0.995361 N\n0.449611 0.854522 0.372742 N\n",
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{
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"structure_string": "K6 Al2 H12\n1.0\n6.074181 0.000000 0.000000\n0.000000 6.014865 0.000000\n0.000000 5.910441 8.570144\nK Al H\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.969645 0.757446 0.749056 K\n0.469645 0.242554 0.750944 K\n0.030355 0.242554 0.250944 K\n0.530355 0.757446 0.249056 K\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.739681 0.873189 0.462121 H\n0.239681 0.126811 0.037879 H\n0.260319 0.126811 0.537879 H\n0.760319 0.873189 0.962121 H\n0.831623 0.208172 0.030197 H\n0.331623 0.791828 0.469803 H\n0.168377 0.791828 0.969803 H\n0.668377 0.208172 0.530197 H\n0.977715 0.736604 0.202143 H\n0.477715 0.263396 0.297857 H\n0.022285 0.263396 0.797857 H\n0.522285 0.736604 0.702143 H\n",
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{
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{
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{
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},
{
"id": "mp-757086",
"created_at": "2022-09-04T14:39:13.274982Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n2.560945 4.450725 -0.000031\n0.000040 -0.000095 10.213588\n2.574360 -4.443418 0.000051\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147900 0.749999 0.500002 Li\n0.352078 0.250000 0.499995 Li\n0.647941 0.750001 0.499996 Li\n0.852043 0.250001 0.499992 Li\n0.000027 0.999998 0.000036 Ti\n0.499991 0.499997 0.999959 Ti\n0.663855 0.000002 0.327793 Cr\n0.836068 0.499988 0.672220 Cr\n0.163914 0.499976 0.327771 Cr\n0.336140 0.000020 0.672246 Cr\n0.177944 0.598911 0.999947 O\n0.322063 0.098922 0.000040 O\n0.677994 0.901092 0.000054 O\n0.822014 0.401083 0.999953 O\n0.006578 0.106469 0.336496 O\n0.993469 0.893536 0.663581 O\n0.170078 0.393534 0.663505 O\n0.493443 0.606458 0.663498 O\n0.329943 0.893542 0.336500 O\n0.506520 0.393537 0.336416 O\n0.829890 0.606465 0.336417 O\n0.670105 0.106468 0.663583 O\n",
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"formula_full": "Li4 Ti2 Cr4 O12",
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},
{
"id": "mp-772055",
"created_at": "2022-09-04T14:39:13.282969Z",
"structure_string": "Li12 Ti4 O14\n1.0\n2.898726 5.036966 0.000000\n-2.898726 5.036966 0.000000\n0.000000 1.914484 9.599731\nLi Ti O\n12 4 14\ndirect\n0.670093 0.921714 0.386774 Li\n0.921714 0.670093 0.886774 Li\n0.207064 0.921523 0.403342 Li\n0.670849 0.470958 0.389565 Li\n0.921523 0.207064 0.903342 Li\n0.470958 0.670849 0.889565 Li\n0.529042 0.329151 0.110435 Li\n0.078477 0.792936 0.096658 Li\n0.329151 0.529042 0.610435 Li\n0.792936 0.078477 0.596658 Li\n0.078286 0.329907 0.113226 Li\n0.329907 0.078286 0.613226 Li\n0.571535 0.796370 0.130932 Ti\n0.796370 0.571535 0.630932 Ti\n0.203630 0.428465 0.369068 Ti\n0.428465 0.203630 0.869068 Ti\n0.858512 0.644902 0.249544 O\n0.001290 0.271624 0.497813 O\n0.644902 0.858512 0.749544 O\n0.271624 0.001290 0.997813 O\n0.739197 0.504584 0.027137 O\n0.346179 0.653821 0.250000 O\n0.504584 0.739197 0.527137 O\n0.495416 0.260803 0.472863 O\n0.653821 0.346179 0.750000 O\n0.260803 0.495416 0.972863 O\n0.728376 0.998710 0.002187 O\n0.355098 0.141488 0.250456 O\n0.998710 0.728376 0.502187 O\n0.141488 0.355098 0.750456 O\n",
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"density_atomic": 0.10701779788706521,
"volume": 280.3272034401109,
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"formula_full": "Li12 Ti4 O14",
"formula_reduced": "Li6Ti2O7",
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"energy": -207.93787285,
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"spacegroup": 15
},
{
"id": "mp-745163",
"created_at": "2022-09-04T14:39:13.283734Z",
"structure_string": "Mn2 Cu5 P4 H2 O18\n1.0\n5.428710 0.000000 0.000000\n-1.568523 7.470510 0.000000\n-0.878133 -3.095701 8.386726\nMn Cu P H O\n2 5 4 2 18\ndirect\n0.451972 0.710688 0.019795 Mn\n0.548028 0.289312 0.980205 Mn\n0.000000 0.000000 0.000000 Cu\n0.272143 0.105432 0.503488 Cu\n0.727857 0.894568 0.496512 Cu\n0.239638 0.469988 0.382185 Cu\n0.760362 0.530012 0.617815 Cu\n0.998310 0.287957 0.802938 P\n0.001690 0.712043 0.197062 P\n0.340251 0.844044 0.736020 P\n0.659749 0.155956 0.263980 P\n0.333818 0.442881 0.653632 H\n0.666182 0.557119 0.346368 H\n0.393221 0.380767 0.554626 O\n0.606779 0.619233 0.445374 O\n0.178770 0.585231 0.220392 O\n0.821230 0.414769 0.779608 O\n0.468044 0.948502 0.629136 O\n0.531956 0.051498 0.370864 O\n0.117743 0.805450 0.078772 O\n0.882257 0.194550 0.921228 O\n0.276845 0.406897 0.877859 O\n0.723155 0.593103 0.122141 O\n0.469048 0.248909 0.195970 O\n0.530952 0.751091 0.804030 O\n0.992930 0.868091 0.356842 O\n0.007070 0.131909 0.643158 O\n0.279273 0.005317 0.875229 O\n0.720727 0.994683 0.124771 O\n0.096648 0.691693 0.637582 O\n0.903352 0.308307 0.362418 O\n",
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"formula_full": "Mn2 Cu5 P4 H2 O18",
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]
}