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{
"id": "mp-768429",
"created_at": "2022-09-04T14:44:56.716169Z",
"structure_string": "Li8 Mn8 B16 O40\n1.0\n11.455663 0.000000 0.000000\n0.000000 5.470506 0.000000\n0.000000 2.310122 11.533984\nLi Mn B O\n8 8 16 40\ndirect\n0.639012 0.367833 0.079034 Li\n0.860988 0.867833 0.079034 Li\n0.121384 0.130785 0.422117 Li\n0.378616 0.630785 0.422117 Li\n0.621384 0.369215 0.577883 Li\n0.878616 0.869215 0.577883 Li\n0.139012 0.132167 0.920966 Li\n0.360988 0.632167 0.920966 Li\n0.376834 0.264108 0.234585 Mn\n0.876250 0.253610 0.263358 Mn\n0.123166 0.764108 0.234585 Mn\n0.623750 0.753610 0.263358 Mn\n0.376250 0.246390 0.736642 Mn\n0.876834 0.235892 0.765415 Mn\n0.123750 0.746390 0.736642 Mn\n0.623166 0.735892 0.765415 Mn\n0.369050 0.136980 0.004255 B\n0.130950 0.636980 0.004255 B\n0.115800 0.299277 0.170428 B\n0.384200 0.799277 0.170428 B\n0.628556 0.210035 0.331082 B\n0.871444 0.710035 0.331082 B\n0.384921 0.149868 0.506645 B\n0.884921 0.350132 0.493355 B\n0.115079 0.649868 0.506645 B\n0.615079 0.850132 0.493355 B\n0.128556 0.289965 0.668918 B\n0.371444 0.789965 0.668918 B\n0.615800 0.200723 0.829572 B\n0.884200 0.700723 0.829572 B\n0.869050 0.363020 0.995745 B\n0.630950 0.863020 0.995745 B\n0.387670 0.316350 0.068766 O\n0.111761 0.380103 0.049815 O\n0.826092 0.289485 0.104314 O\n0.112330 0.816350 0.068766 O\n0.388239 0.880103 0.049815 O\n0.673908 0.789485 0.104314 O\n0.052756 0.096431 0.224095 O\n0.569631 0.102236 0.249960 O\n0.181347 0.427770 0.237865 O\n0.447244 0.596431 0.224095 O\n0.693835 0.418749 0.292837 O\n0.930369 0.602236 0.249960 O\n0.318653 0.927770 0.237865 O\n0.806165 0.918749 0.292837 O\n0.352883 0.253549 0.397386 O\n0.626631 0.109874 0.451124 O\n0.922198 0.191718 0.423328 O\n0.147117 0.753549 0.397386 O\n0.873369 0.609874 0.451124 O\n0.577802 0.691718 0.423328 O\n0.422198 0.308282 0.576672 O\n0.126631 0.390126 0.548876 O\n0.852883 0.246451 0.602614 O\n0.077802 0.808282 0.576672 O\n0.373369 0.890126 0.548876 O\n0.647117 0.746451 0.602614 O\n0.193835 0.081251 0.707163 O\n0.681347 0.072230 0.762135 O\n0.069631 0.397764 0.750040 O\n0.306165 0.581251 0.707163 O\n0.552756 0.403569 0.775905 O\n0.818653 0.572230 0.762135 O\n0.430369 0.897764 0.750040 O\n0.947244 0.903569 0.775905 O\n0.326092 0.210515 0.895686 O\n0.611761 0.119897 0.950185 O\n0.887670 0.183650 0.931234 O\n0.173908 0.710515 0.895686 O\n0.888239 0.619897 0.950185 O\n0.612330 0.683650 0.931234 O\n",
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"volume": 722.8148601135924,
"volume_molar": 6.045684487533005,
"formula_full": "Li8 Mn8 B16 O40",
"formula_reduced": "LiMnB2O5",
"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:36:44.728000Z",
"spacegroup": 14
},
{
"id": "mp-1200679",
"created_at": "2022-09-04T14:43:18.373056Z",
"structure_string": "B12 H12 N48\n1.0\n9.614447 0.000000 0.000000\n3.281783 9.259815 0.000000\n3.282649 0.355808 12.729653\nB H N\n12 12 48\ndirect\n0.110556 0.573636 0.647626 B\n0.889444 0.426364 0.352374 B\n0.925224 0.474630 0.775466 B\n0.074776 0.525370 0.224534 B\n0.184088 0.429561 0.805740 B\n0.815912 0.570439 0.194260 B\n0.200861 0.038815 0.678403 B\n0.799139 0.961185 0.321597 B\n0.941209 0.015809 0.718017 B\n0.058791 0.984191 0.281983 B\n0.115515 0.898186 0.838052 B\n0.884485 0.101814 0.161948 B\n0.322095 0.523996 0.688729 H\n0.677905 0.476004 0.311271 H\n0.887643 0.595044 0.635613 H\n0.112357 0.404956 0.364387 H\n0.009595 0.358200 0.904781 H\n0.990405 0.641800 0.095219 H\n0.330448 0.929652 0.788807 H\n0.669552 0.070348 0.211193 H\n0.036363 0.129502 0.587427 H\n0.963637 0.870498 0.412573 H\n0.890630 0.894167 0.856930 H\n0.109370 0.105833 0.143070 H\n0.144108 0.657505 0.550259 N\n0.855892 0.342495 0.449741 N\n0.267063 0.678479 0.518653 N\n0.732937 0.321521 0.481347 N\n0.377075 0.704787 0.482120 N\n0.622925 0.295213 0.517880 N\n0.777755 0.452388 0.813090 N\n0.222245 0.547612 0.186910 N\n0.668640 0.503936 0.772981 N\n0.331360 0.496064 0.227019 N\n0.558731 0.545962 0.743291 N\n0.441269 0.454038 0.256709 N\n0.300504 0.365821 0.866314 N\n0.699496 0.634179 0.133686 N\n0.286726 0.284356 0.942595 N\n0.713274 0.715644 0.057405 N\n0.286440 0.206442 0.014480 N\n0.713560 0.793558 0.985520 N\n0.320931 0.092545 0.613926 N\n0.679069 0.907455 0.386074 N\n0.307668 0.170713 0.535722 N\n0.692332 0.829287 0.464278 N\n0.307911 0.244564 0.461497 N\n0.692089 0.755436 0.538503 N\n0.797192 0.049778 0.686740 N\n0.202808 0.950222 0.313260 N\n0.688998 0.013035 0.736931 N\n0.311002 0.986965 0.263069 N\n0.580919 0.985066 0.776702 N\n0.419081 0.014934 0.223298 N\n0.141098 0.810050 0.933510 N\n0.858902 0.189950 0.066490 N\n0.258343 0.783677 0.964232 N\n0.741657 0.216323 0.035768 N\n0.362103 0.752731 0.000634 N\n0.637897 0.247269 0.999366 N\n0.218058 0.511332 0.711406 N\n0.781942 0.488668 0.288594 N\n0.965116 0.552953 0.680326 N\n0.034884 0.447047 0.319674 N\n0.036384 0.413836 0.837067 N\n0.963616 0.586164 0.162933 N\n0.228040 0.952922 0.770853 N\n0.771960 0.047078 0.229147 N\n0.056924 0.068862 0.652962 N\n0.943076 0.931138 0.347038 N\n0.972621 0.931233 0.810291 N\n0.027379 0.068767 0.189709 N\n",
"nsites": 72,
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],
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"density": 1.1929156663480656,
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"formula_full": "B12 H12 N48",
"formula_reduced": "BHN4",
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"energy": -550.57324732,
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"updated_at": "2021-11-28T01:36:10.291000Z",
"spacegroup": 2
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{
"id": "mp-780780",
"created_at": "2022-09-04T14:46:41.192038Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.846012 0.000000 0.000000\n0.000000 10.126800 0.000000\n0.000000 5.691827 9.114671\nLi Mn P O\n4 12 12 44\ndirect\n0.804742 0.349986 0.115204 Li\n0.695258 0.349986 0.615204 Li\n0.304742 0.650014 0.384796 Li\n0.195258 0.650014 0.884796 Li\n0.882633 0.717182 0.651397 Mn\n0.639114 0.092560 0.390450 Mn\n0.364914 0.084021 0.229121 Mn\n0.382633 0.282818 0.848603 Mn\n0.864914 0.915979 0.270879 Mn\n0.860886 0.092560 0.890450 Mn\n0.139114 0.907440 0.109550 Mn\n0.135086 0.084021 0.729121 Mn\n0.617367 0.717182 0.151397 Mn\n0.635086 0.915979 0.770879 Mn\n0.360886 0.907440 0.609550 Mn\n0.117367 0.282818 0.348603 Mn\n0.564611 0.598886 0.760952 P\n0.064611 0.401114 0.739048 P\n0.069565 0.239817 0.059638 P\n0.654619 0.117250 0.057219 P\n0.154619 0.882750 0.442781 P\n0.430435 0.239817 0.559638 P\n0.569565 0.760183 0.440362 P\n0.845381 0.117250 0.557219 P\n0.345381 0.882750 0.942781 P\n0.930435 0.760183 0.940362 P\n0.935389 0.598886 0.260952 P\n0.435389 0.401114 0.239048 P\n0.211998 0.767620 0.596156 O\n0.716804 0.576588 0.787209 O\n0.530947 0.616995 0.600346 O\n0.470797 0.467169 0.863453 O\n0.478259 0.241468 0.264296 O\n0.010272 0.285158 0.163191 O\n0.970797 0.532831 0.636547 O\n0.030947 0.383005 0.899654 O\n0.216804 0.423412 0.712791 O\n0.212786 0.048822 0.396760 O\n0.223876 0.218219 0.059949 O\n0.716194 0.147960 0.175328 O\n0.711998 0.232380 0.903844 O\n0.497503 0.119754 0.057291 O\n0.498623 0.910553 0.417929 O\n0.998623 0.089447 0.082071 O\n0.021741 0.241468 0.764296 O\n0.997504 0.880246 0.442709 O\n0.489728 0.285158 0.663191 O\n0.216194 0.852040 0.324672 O\n0.287214 0.048822 0.896760 O\n0.276124 0.218219 0.559949 O\n0.723876 0.781781 0.440051 O\n0.712786 0.951178 0.103240 O\n0.783806 0.147960 0.675328 O\n0.510272 0.714842 0.336809 O\n0.002497 0.119754 0.557291 O\n0.978259 0.758532 0.235704 O\n0.001377 0.910553 0.917929 O\n0.501377 0.089447 0.582071 O\n0.502497 0.880246 0.942709 O\n0.288002 0.767620 0.096156 O\n0.283806 0.852040 0.824672 O\n0.776124 0.781781 0.940051 O\n0.787214 0.951178 0.603240 O\n0.783196 0.576588 0.287209 O\n0.969053 0.616995 0.100346 O\n0.029203 0.467169 0.363453 O\n0.989728 0.714842 0.836809 O\n0.521741 0.758532 0.735704 O\n0.529203 0.532831 0.136547 O\n0.469053 0.383005 0.399654 O\n0.283196 0.423412 0.212791 O\n0.788002 0.232380 0.403844 O\n",
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"formula_full": "Li4 Mn12 P12 O44",
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{
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"structure_string": "Sr22 Os8 O48\n1.0\n-5.899038 5.899038 8.156395\n5.899038 -5.899038 8.156395\n5.899038 5.899038 -8.156395\nSr Os O\n22 8 48\ndirect\n0.120319 0.932129 0.234822 Sr\n0.033104 0.974632 0.532050 Sr\n0.487290 0.987290 0.500000 Sr\n0.737290 0.737290 0.000000 Sr\n0.114503 0.879681 0.811811 Sr\n0.716896 0.275368 0.967950 Sr\n0.012710 0.512710 0.500000 Sr\n0.635497 0.370319 0.688189 Sr\n0.067871 0.302692 0.188189 Sr\n0.697308 0.885497 0.765178 Sr\n0.682129 0.947308 0.311811 Sr\n0.500000 0.500000 0.000000 Sr\n0.052692 0.364503 0.734822 Sr\n0.250000 0.750000 0.500000 Sr\n0.025368 0.557418 0.058473 Sr\n0.629681 0.317871 0.265178 Sr\n0.307418 0.748946 0.032050 Sr\n0.498946 0.966896 0.941527 Sr\n0.724632 0.692582 0.441527 Sr\n0.442582 0.501054 0.467950 Sr\n0.262710 0.262710 0.000000 Sr\n0.251054 0.283104 0.558473 Sr\n0.875000 0.125000 0.750000 Os\n0.375000 0.625000 0.250000 Os\n0.375000 0.125000 0.750000 Os\n0.875000 0.125000 0.250000 Os\n0.375000 0.625000 0.750000 Os\n0.375000 0.125000 0.250000 Os\n0.875000 0.625000 0.750000 Os\n0.875000 0.625000 0.250000 Os\n0.711007 0.117827 0.248745 O\n0.358834 0.152714 0.417059 O\n0.238841 0.484794 0.512834 O\n0.882173 0.130918 0.593180 O\n0.480046 0.268981 0.765090 O\n0.537738 0.288993 0.406820 O\n0.902714 0.985655 0.293880 O\n0.735655 0.941775 0.582941 O\n0.273993 0.761159 0.245953 O\n0.847286 0.264345 0.206120 O\n0.263045 0.017285 0.521131 O\n0.496153 0.741914 0.478869 O\n0.731019 0.496108 0.211065 O\n0.946172 0.728701 0.973029 O\n0.982715 0.503847 0.245761 O\n0.391166 0.097286 0.082941 O\n0.014345 0.308225 0.917059 O\n0.503892 0.714956 0.234910 O\n0.755672 0.973143 0.026971 O\n0.515206 0.028040 0.754047 O\n0.803828 0.521299 0.526971 O\n0.253847 0.508086 0.021131 O\n0.880918 0.787738 0.748745 O\n0.486955 0.232715 0.978869 O\n0.271299 0.244328 0.217471 O\n0.778040 0.523993 0.012834 O\n0.491914 0.513045 0.745761 O\n0.867827 0.119082 0.906820 O\n0.058225 0.641166 0.793880 O\n0.869082 0.462262 0.751255 O\n0.723143 0.196172 0.717471 O\n0.026857 0.053828 0.782529 O\n0.246108 0.535044 0.265090 O\n0.476007 0.488841 0.254047 O\n0.994328 0.276857 0.473029 O\n0.269954 0.981019 0.734910 O\n0.464956 0.730046 0.711065 O\n0.511159 0.765206 0.987166 O\n0.018981 0.753892 0.288935 O\n0.212262 0.961007 0.093180 O\n0.971960 0.726007 0.487166 O\n0.767285 0.746153 0.254239 O\n0.038993 0.132173 0.251255 O\n0.258086 0.736955 0.754239 O\n0.691775 0.608834 0.706120 O\n0.478701 0.005672 0.282529 O\n0.285044 0.519954 0.788935 O\n0.234794 0.221960 0.745953 O\n",
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"formula_full": "Sr22 Os8 O48",
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{
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