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{
"id": "mp-558516",
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{
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"structure_string": "Ni2 C8 O12\n1.0\n3.649502 6.716830 0.000000\n-3.649502 6.716830 0.000000\n0.000000 3.937902 6.125036\nNi C O\n2 8 12\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.974538 0.740678 0.065860 C\n0.259322 0.025462 0.434140 C\n0.025462 0.259322 0.934140 C\n0.740678 0.974538 0.565860 C\n0.082081 0.832683 0.843802 C\n0.167317 0.917919 0.656198 C\n0.917919 0.167317 0.156198 C\n0.832683 0.082081 0.343802 C\n0.090387 0.648373 0.195320 O\n0.351627 0.909613 0.304680 O\n0.909613 0.351627 0.804680 O\n0.648373 0.090387 0.695320 O\n0.785518 0.754846 0.117404 O\n0.245154 0.214482 0.382596 O\n0.214482 0.245154 0.882596 O\n0.754846 0.785518 0.617404 O\n0.206881 0.521162 0.524654 O\n0.478838 0.793119 0.975346 O\n0.793119 0.478838 0.475346 O\n0.521162 0.206881 0.024654 O\n",
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"formula_full": "Ni2 C8 O12",
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"formula_anonymous": "AB4C6",
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},
{
"id": "mp-19471",
"created_at": "2022-09-04T14:42:38.822153Z",
"structure_string": "Ba5 Sm8 Mn4 O21\n1.0\n5.654231 0.000000 1.655001\n2.827116 10.083723 0.827500\n-0.005553 0.000000 10.505179\nBa Sm Mn O\n5 8 4 21\ndirect\n0.467907 0.395339 0.668848 Ba\n0.136755 0.331152 0.395339 Ba\n0.863245 0.668848 0.604661 Ba\n0.532095 0.604661 0.331152 Ba\n0.000000 0.000000 0.000000 Ba\n0.588990 0.053423 0.768598 Sm\n0.357587 0.231402 0.053423 Sm\n0.642412 0.768598 0.946577 Sm\n0.411011 0.946577 0.231402 Sm\n0.752576 0.078301 0.416545 Sm\n0.169123 0.583454 0.078301 Sm\n0.830878 0.416545 0.921699 Sm\n0.247424 0.921699 0.583455 Sm\n0.959883 0.789285 0.290949 Mn\n0.250832 0.709051 0.789286 Mn\n0.749168 0.290949 0.210715 Mn\n0.040117 0.210715 0.709051 Mn\n0.099515 0.890093 0.406509 O\n0.506025 0.593491 0.890094 O\n0.989609 0.406509 0.109907 O\n0.396119 0.109906 0.593492 O\n0.900484 0.109906 0.593491 O\n0.493975 0.406509 0.109906 O\n0.010391 0.593491 0.890093 O\n0.603883 0.890093 0.406508 O\n0.929530 0.868792 0.774433 O\n0.703963 0.225567 0.868792 O\n0.798322 0.774433 0.131208 O\n0.572754 0.131208 0.225567 O\n0.070471 0.131208 0.225567 O\n0.296038 0.774433 0.131208 O\n0.201679 0.225567 0.868792 O\n0.427246 0.868792 0.774433 O\n0.375900 0.658425 0.589777 O\n0.500001 0.000000 0.000000 O\n0.624101 0.341576 0.410223 O\n0.965677 0.410223 0.658425 O\n0.034323 0.589777 0.341575 O\n",
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"elements": [
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],
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"density": 6.778101656142532,
"density_atomic": 0.06343347392374372,
"volume": 599.0527973555655,
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"formula_full": "Ba5 Sm8 Mn4 O21",
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"energy": -310.0054883199999,
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{
"id": "mp-1203266",
"created_at": "2022-09-04T14:42:38.319032Z",
"structure_string": "Sr2 Li4 Al8 P8 O40\n1.0\n-3.737046 5.840115 7.963719\n3.737046 -5.840115 7.963719\n3.737046 5.840115 -7.963719\nSr Li Al P O\n2 4 8 8 40\ndirect\n0.250000 0.000000 0.250000 Sr\n0.750000 0.000000 0.750000 Sr\n0.288437 0.566930 0.278493 Li\n0.711563 0.433070 0.721507 Li\n0.788437 0.009944 0.221507 Li\n0.211563 0.990056 0.778493 Li\n0.006378 0.517488 0.772330 Al\n0.254843 0.482512 0.488891 Al\n0.245157 0.234048 0.727670 Al\n0.493622 0.765952 0.011109 Al\n0.993622 0.482512 0.227670 Al\n0.745157 0.517488 0.511109 Al\n0.754843 0.765952 0.272330 Al\n0.506378 0.234048 0.988891 Al\n0.041570 0.791570 0.250000 P\n0.458430 0.208430 0.250000 P\n0.958430 0.208430 0.750000 P\n0.541570 0.791570 0.750000 P\n0.957389 0.231698 0.274309 P\n0.042611 0.768302 0.725691 P\n0.457389 0.683081 0.225691 P\n0.542611 0.316919 0.774309 P\n0.910756 0.304363 0.683153 O\n0.378790 0.695637 0.606392 O\n0.121210 0.227603 0.816847 O\n0.589244 0.772397 0.893608 O\n0.089244 0.695637 0.316847 O\n0.621210 0.304363 0.393608 O\n0.878790 0.772397 0.183153 O\n0.410756 0.227603 0.106392 O\n0.076403 0.691934 0.066639 O\n0.374705 0.308066 0.384468 O\n0.125295 0.009763 0.433361 O\n0.423597 0.990237 0.115532 O\n0.923597 0.308066 0.933361 O\n0.625295 0.691934 0.615532 O\n0.874705 0.990237 0.566639 O\n0.576403 0.009763 0.884468 O\n0.898802 0.012633 0.113831 O\n0.101198 0.987367 0.886169 O\n0.398802 0.784971 0.386169 O\n0.601198 0.215029 0.613831 O\n0.902119 0.352418 0.450299 O\n0.097881 0.647582 0.549701 O\n0.402119 0.451820 0.049701 O\n0.597881 0.548180 0.950299 O\n0.093935 0.713363 0.836565 O\n0.123202 0.286637 0.380572 O\n0.376798 0.257370 0.663435 O\n0.406065 0.742630 0.119428 O\n0.906065 0.286637 0.163435 O\n0.876798 0.713363 0.619428 O\n0.623202 0.742630 0.336565 O\n0.593935 0.257370 0.880572 O\n0.832899 0.580625 0.747726 O\n0.167101 0.419375 0.252274 O\n0.332899 0.085173 0.752274 O\n0.667101 0.914827 0.247726 O\n0.154818 0.404818 0.750000 O\n0.345182 0.595182 0.750000 O\n0.845182 0.595182 0.250000 O\n0.654818 0.404818 0.250000 O\n",
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"formula_full": "Sr2 Li4 Al8 P8 O40",
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{
"id": "mp-1198626",
"created_at": "2022-09-04T14:42:39.184686Z",
"structure_string": "K12 Co4 C24 O56\n1.0\n5.727549 11.899692 0.000000\n-5.727549 11.899692 0.000000\n0.000000 5.837469 11.296786\nK Co C O\n12 4 24 56\ndirect\n0.077125 0.922875 0.750000 K\n0.922875 0.077125 0.250000 K\n0.667380 0.332620 0.750000 K\n0.332620 0.667380 0.250000 K\n0.771909 0.683033 0.648867 K\n0.316967 0.228091 0.851133 K\n0.228091 0.316967 0.351133 K\n0.683033 0.771909 0.148867 K\n0.833116 0.387656 0.961160 K\n0.612344 0.166884 0.538840 K\n0.166884 0.612344 0.038840 K\n0.387656 0.833116 0.461160 K\n0.123748 0.654291 0.676920 Co\n0.345709 0.876252 0.823080 Co\n0.876252 0.345709 0.323080 Co\n0.654291 0.123748 0.176920 Co\n0.378880 0.448361 0.681806 C\n0.551639 0.621120 0.818194 C\n0.621120 0.551639 0.318194 C\n0.448361 0.378880 0.181806 C\n0.379745 0.576081 0.636766 C\n0.423919 0.620255 0.863234 C\n0.620255 0.423919 0.363234 C\n0.576081 0.379745 0.136766 C\n0.062820 0.776798 0.462800 C\n0.223202 0.937180 0.037200 C\n0.937180 0.223202 0.537200 C\n0.776798 0.062820 0.962800 C\n0.966534 0.881526 0.540504 C\n0.118474 0.033466 0.959496 C\n0.033466 0.118474 0.459496 C\n0.881526 0.966534 0.040504 C\n0.921844 0.630424 0.834956 C\n0.369576 0.078156 0.665044 C\n0.078156 0.369576 0.165044 C\n0.630424 0.921844 0.334956 C\n0.976706 0.655388 0.901943 C\n0.344612 0.023294 0.598057 C\n0.023294 0.344612 0.098057 C\n0.655388 0.976706 0.401943 C\n0.262962 0.469244 0.705520 O\n0.530756 0.737038 0.794480 O\n0.737038 0.530756 0.294480 O\n0.469243 0.262962 0.205520 O\n0.262434 0.684920 0.633143 O\n0.315080 0.737566 0.866857 O\n0.737566 0.315080 0.366857 O\n0.684920 0.262434 0.133143 O\n0.148895 0.661172 0.515516 O\n0.338828 0.851105 0.984484 O\n0.851105 0.338828 0.484484 O\n0.661172 0.148895 0.015516 O\n0.989850 0.838882 0.645125 O\n0.161118 0.010150 0.854875 O\n0.010150 0.161118 0.354875 O\n0.838882 0.989850 0.145125 O\n0.987522 0.619230 0.726762 O\n0.380770 0.012478 0.773238 O\n0.012478 0.380770 0.273238 O\n0.619230 0.987522 0.226762 O\n0.081587 0.658754 0.840497 O\n0.341246 0.918413 0.659503 O\n0.918413 0.341246 0.159503 O\n0.658754 0.081587 0.340497 O\n0.482109 0.335287 0.696317 O\n0.664713 0.517891 0.803683 O\n0.517891 0.664713 0.303683 O\n0.335287 0.482109 0.196317 O\n0.483953 0.572013 0.608190 O\n0.427987 0.516047 0.891810 O\n0.516047 0.427987 0.391810 O\n0.572013 0.483953 0.108190 O\n0.057177 0.804732 0.358601 O\n0.195268 0.942823 0.141399 O\n0.942823 0.195268 0.641399 O\n0.804732 0.057177 0.858601 O\n0.877036 0.994914 0.502978 O\n0.005086 0.122964 0.997022 O\n0.122964 0.005086 0.497022 O\n0.994914 0.877036 0.002978 O\n0.823610 0.621493 0.882226 O\n0.378507 0.176390 0.617774 O\n0.176390 0.378507 0.117774 O\n0.621493 0.823610 0.382226 O\n0.924020 0.668081 0.006233 O\n0.331919 0.075980 0.493767 O\n0.075980 0.331919 0.993767 O\n0.668081 0.924020 0.506233 O\n0.033855 0.384797 0.661931 O\n0.615203 0.966145 0.838069 O\n0.966145 0.615203 0.338069 O\n0.384797 0.033855 0.161931 O\n0.120783 0.402256 0.586881 O\n0.597744 0.879217 0.913119 O\n0.879217 0.597744 0.413119 O\n0.402256 0.120783 0.086881 O\n",
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{
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"structure_string": "Li4 Zr2 O6\n1.0\n4.572593 2.725589 0.000000\n-4.572593 2.725589 0.000000\n0.000000 2.057271 5.059142\nLi Zr O\n4 2 6\ndirect\n0.741728 0.258272 0.250000 Li\n0.258272 0.741728 0.750000 Li\n0.424052 0.575948 0.250000 Li\n0.575948 0.424052 0.750000 Li\n0.090947 0.909053 0.250000 Zr\n0.909053 0.090947 0.750000 Zr\n0.500000 0.000000 0.000000 O\n0.154625 0.306354 0.987215 O\n0.306354 0.154625 0.487215 O\n0.845375 0.693646 0.012785 O\n0.693646 0.845375 0.512785 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Nd2 Ga2\n1.0\n2.240549 -5.668392 0.000000\n2.240549 5.668392 0.000000\n0.000000 0.000000 4.186059\nNd Ga\n2 2\ndirect\n0.859439 0.140561 0.750000 Nd\n0.140561 0.859439 0.250000 Nd\n0.570915 0.429085 0.750000 Ga\n0.429085 0.570915 0.250000 Ga\n",
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{
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