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{
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{
"id": "mp-768552",
"created_at": "2022-09-04T14:40:40.972133Z",
"structure_string": "Li9 Cr9 B9 O27\n1.0\n3.175726 0.000000 0.000000\n0.219023 14.254377 0.000000\n0.222603 7.120567 12.356912\nLi Cr B O\n9 9 9 27\ndirect\n0.055891 0.826157 0.744860 Li\n0.004748 0.428317 0.827582 Li\n0.012809 0.097398 0.773968 Li\n0.948597 0.745118 0.429106 Li\n0.970809 0.481690 0.413002 Li\n0.024185 0.105726 0.481991 Li\n0.983061 0.773720 0.129346 Li\n0.992279 0.412161 0.106660 Li\n0.010222 0.128638 0.097753 Li\n0.524161 0.868325 0.911974 Cr\n0.490653 0.570926 0.880860 Cr\n0.556750 0.879973 0.548568 Cr\n0.520757 0.219628 0.869085 Cr\n0.450091 0.549273 0.571756 Cr\n0.491811 0.263935 0.547282 Cr\n0.475094 0.911754 0.220171 Cr\n0.480867 0.546698 0.189766 Cr\n0.516550 0.188921 0.264490 Cr\n0.999476 0.665947 0.991335 B\n0.999283 0.666782 0.666982 B\n0.987755 0.343209 0.666783 B\n0.014380 0.990837 0.343152 B\n0.530026 0.015177 0.669113 B\n0.466882 0.668937 0.316353 B\n0.995742 0.333107 0.333931 B\n0.006868 0.999807 0.000458 B\n0.503584 0.315359 0.016224 B\n0.014794 0.914375 0.979694 O\n0.983225 0.576144 0.976526 O\n0.036462 0.770217 0.903216 O\n0.555600 0.910237 0.686981 O\n0.500389 0.402370 0.911266 O\n0.998592 0.589303 0.775627 O\n0.063830 0.774166 0.635472 O\n0.025721 0.105843 0.915211 O\n0.054780 0.975590 0.447440 O\n0.022419 0.326493 0.771244 O\n0.935554 0.636757 0.590046 O\n0.961561 0.903180 0.327028 O\n0.983272 0.254523 0.651111 O\n0.957621 0.447916 0.577599 O\n0.517498 0.030911 0.757730 O\n0.453493 0.687141 0.403225 O\n0.469856 0.562835 0.336042 O\n0.517214 0.101526 0.563213 O\n0.979465 0.979198 0.106402 O\n0.477467 0.757391 0.212058 O\n0.996662 0.327148 0.433964 O\n0.006462 0.239052 0.327815 O\n0.984386 0.433251 0.239956 O\n0.978634 0.650715 0.095420 O\n0.027079 0.094950 0.254362 O\n0.499306 0.335050 0.102588 O\n0.511140 0.211112 0.031742 O\n",
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"formula_full": "Li9 Cr9 B9 O27",
"formula_reduced": "LiCrBO3",
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"spacegroup": 1
},
{
"id": "mp-849421",
"created_at": "2022-09-04T14:42:50.819693Z",
"structure_string": "Li4 V8 P12 O48\n1.0\n8.570744 0.000000 0.000000\n0.000000 8.536845 0.000000\n0.000000 8.505916 12.129961\nLi V P O\n4 8 12 48\ndirect\n0.088653 0.227965 0.703091 Li\n0.588653 0.772035 0.796909 Li\n0.411347 0.227965 0.203091 Li\n0.911347 0.772035 0.296909 Li\n0.032424 0.857081 0.888844 V\n0.532424 0.142919 0.611156 V\n0.968799 0.359002 0.383428 V\n0.468799 0.640998 0.116572 V\n0.531201 0.359002 0.883428 V\n0.031201 0.640998 0.616572 V\n0.467576 0.857081 0.388844 V\n0.967576 0.142919 0.111156 V\n0.247551 0.471390 0.494604 P\n0.390950 0.035693 0.853839 P\n0.109011 0.748239 0.144529 P\n0.890950 0.964307 0.646161 P\n0.609011 0.251761 0.355471 P\n0.747551 0.528610 0.005396 P\n0.252449 0.471390 0.994604 P\n0.390989 0.748239 0.644529 P\n0.109050 0.035693 0.353839 P\n0.890989 0.251761 0.855471 P\n0.609050 0.964307 0.146161 P\n0.752449 0.528610 0.505396 P\n0.866895 0.514125 0.429821 O\n0.896944 0.057041 0.869104 O\n0.675712 0.333621 0.591772 O\n0.577632 0.765668 0.170491 O\n0.362707 0.315059 0.575772 O\n0.430365 0.873163 0.972365 O\n0.213515 0.035763 0.830652 O\n0.998144 0.614819 0.241580 O\n0.277211 0.667910 0.171929 O\n0.160004 0.401648 0.432987 O\n0.054537 0.768194 0.040205 O\n0.492703 0.012659 0.775165 O\n0.992703 0.987341 0.724835 O\n0.554537 0.231806 0.459795 O\n0.660004 0.598352 0.067013 O\n0.777211 0.332090 0.328071 O\n0.713515 0.964237 0.669348 O\n0.930365 0.126837 0.527635 O\n0.498144 0.385181 0.258420 O\n0.862707 0.684941 0.924228 O\n0.175712 0.666379 0.908228 O\n0.396944 0.942959 0.630896 O\n0.077632 0.234332 0.329509 O\n0.366895 0.485875 0.070179 O\n0.633105 0.514125 0.929821 O\n0.922368 0.765668 0.670491 O\n0.603056 0.057041 0.369104 O\n0.824288 0.333621 0.091772 O\n0.137293 0.315059 0.075772 O\n0.501856 0.614819 0.741580 O\n0.069635 0.873163 0.472365 O\n0.286485 0.035763 0.330652 O\n0.222789 0.667910 0.671929 O\n0.339996 0.401648 0.932987 O\n0.445463 0.768194 0.540205 O\n0.007297 0.012659 0.275165 O\n0.507297 0.987341 0.224835 O\n0.945463 0.231806 0.959795 O\n0.839996 0.598352 0.567013 O\n0.722789 0.332090 0.828071 O\n0.001856 0.385181 0.758420 O\n0.786485 0.964237 0.169348 O\n0.569635 0.126837 0.027635 O\n0.637293 0.684941 0.424228 O\n0.422368 0.234332 0.829509 O\n0.324288 0.666379 0.408228 O\n0.103056 0.942959 0.130896 O\n0.133105 0.485875 0.570179 O\n",
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"elements": [
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"volume": 887.5142279328988,
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"formula_full": "Li4 V8 P12 O48",
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"updated_at": "2021-11-28T01:35:53.994000Z",
"spacegroup": 14
},
{
"id": "mp-1233809",
"created_at": "2022-09-04T14:43:56.771321Z",
"structure_string": "Ca1 V1 Fe1 P4 O14\n1.0\n4.993263 -0.005873 0.119663\n-0.023358 8.353168 -0.019048\n-2.169377 0.010089 6.753905\nCa V Fe P O\n1 1 1 4 14\ndirect\n0.317695 0.390760 0.161709 Ca\n0.206044 0.512903 0.710631 V\n0.788861 0.996985 0.272785 Fe\n0.375871 0.181634 0.506724 P\n0.237223 0.777037 0.103666 P\n0.747623 0.269841 0.891041 P\n0.619572 0.697278 0.501468 P\n0.001219 0.339395 0.839179 O\n0.159617 0.650481 0.941819 O\n0.143960 0.060198 0.475099 O\n0.275035 0.357590 0.496110 O\n0.445497 0.676980 0.645754 O\n0.539651 0.401710 0.911349 O\n0.582678 0.148187 0.724052 O\n0.411510 0.653892 0.283625 O\n0.435173 0.910398 0.084740 O\n0.547504 0.174704 0.356046 O\n0.718052 0.867408 0.491014 O\n0.847440 0.570057 0.522367 O\n0.852391 0.179820 0.085027 O\n0.983547 0.832644 0.162315 O\n",
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"formula_full": "Ca1 V1 Fe1 P4 O14",
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},
{
"id": "mp-764525",
"created_at": "2022-09-04T14:46:15.541477Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.316245 0.000000 0.000000\n-0.083627 9.027464 0.000000\n-0.230075 -0.089964 10.039950\nLi Fe B O\n3 8 8 24\ndirect\n0.650959 0.999507 0.087371 Li\n0.155688 0.502706 0.094423 Li\n0.342307 0.991426 0.356193 Li\n0.151809 0.159057 0.117514 Fe\n0.838259 0.170491 0.374297 Fe\n0.340183 0.334846 0.868876 Fe\n0.663434 0.336007 0.626055 Fe\n0.334926 0.660538 0.372424 Fe\n0.161538 0.841020 0.624154 Fe\n0.665353 0.656774 0.122148 Fe\n0.838232 0.832906 0.862997 Fe\n0.174593 0.173782 0.618702 B\n0.333333 0.325930 0.371856 B\n0.831522 0.167330 0.872594 B\n0.665511 0.330546 0.121102 B\n0.332987 0.670297 0.877351 B\n0.657148 0.668772 0.620843 B\n0.164476 0.830662 0.127562 B\n0.830907 0.833820 0.367648 B\n0.286308 0.042266 0.607021 O\n0.081452 0.190059 0.910714 O\n0.722760 0.031405 0.890384 O\n0.197332 0.196859 0.335656 O\n0.302591 0.301416 0.669020 O\n0.769862 0.196398 0.168753 O\n0.923964 0.195404 0.573969 O\n0.413263 0.327036 0.075965 O\n0.233274 0.461454 0.353310 O\n0.576328 0.307332 0.423736 O\n0.692466 0.288170 0.827483 O\n0.230259 0.531305 0.891191 O\n0.807646 0.455765 0.118168 O\n0.275243 0.695427 0.164398 O\n0.417252 0.685542 0.563797 O\n0.764690 0.532676 0.631638 O\n0.582892 0.694294 0.916050 O\n0.087437 0.822367 0.399528 O\n0.189212 0.788682 0.835068 O\n0.688256 0.709309 0.333047 O\n0.784936 0.795372 0.668187 O\n0.302884 0.959973 0.142893 O\n0.915966 0.832076 0.079554 O\n0.718708 0.971093 0.365349 O\n",
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"formula_full": "Li3 Fe8 B8 O24",
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{
"id": "mp-758431",
"created_at": "2022-09-04T14:45:29.644298Z",
"structure_string": "Rb3 Mn16 O32\n1.0\n-5.024357 5.028878 7.409090\n5.027157 -5.029724 4.448138\n5.030102 5.032051 4.447435\nRb Mn O\n3 16 32\ndirect\n0.669505 0.669840 0.000322 Rb\n0.080495 0.080160 0.999678 Rb\n0.375000 0.375000 0.000000 Rb\n0.873684 0.360480 0.183939 Mn\n0.623253 0.110686 0.184444 Mn\n0.988453 0.172607 0.512658 Mn\n0.761547 0.577393 0.487342 Mn\n0.510654 0.327115 0.488026 Mn\n0.261306 0.077719 0.485806 Mn\n0.876316 0.389520 0.816061 Mn\n0.626095 0.140644 0.816381 Mn\n0.123905 0.609356 0.183619 Mn\n0.372925 0.860872 0.184052 Mn\n0.738152 0.922100 0.513579 Mn\n0.239346 0.422885 0.511974 Mn\n0.488694 0.672281 0.514194 Mn\n0.011848 0.827900 0.486421 Mn\n0.377075 0.889128 0.815948 Mn\n0.126747 0.639314 0.815556 Mn\n0.843787 0.208177 0.049520 O\n0.874974 0.166023 0.373835 O\n0.906593 0.529793 0.292834 O\n0.405962 0.032691 0.291002 O\n0.656251 0.282635 0.291743 O\n0.843407 0.220207 0.707166 O\n0.632262 0.583064 0.365308 O\n0.384693 0.335275 0.360127 O\n0.133223 0.082951 0.359028 O\n0.880922 0.831608 0.364255 O\n0.374074 0.082800 0.625447 O\n0.624060 0.333261 0.626444 O\n0.875026 0.583977 0.626166 O\n0.095813 0.455026 0.050425 O\n0.347521 0.707230 0.049926 O\n0.594566 0.960121 0.049495 O\n0.906213 0.541823 0.950480 O\n0.402479 0.042770 0.950074 O\n0.654187 0.294974 0.949575 O\n0.375926 0.667200 0.374553 O\n0.125940 0.416739 0.373556 O\n0.623737 0.916795 0.377037 O\n0.365307 0.414725 0.639873 O\n0.117738 0.166936 0.634692 O\n0.616777 0.667049 0.640972 O\n0.869078 0.918392 0.635745 O\n0.155740 0.781580 0.290554 O\n0.594260 0.968420 0.709446 O\n0.093749 0.467365 0.708257 O\n0.344038 0.717309 0.708998 O\n0.126263 0.833205 0.622963 O\n0.155434 0.789879 0.950505 O\n",
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],
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"formula_full": "Rb3 Mn16 O32",
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"energy": -405.90302054,
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"spacegroup": 2
},
{
"id": "mp-39888",
"created_at": "2022-09-04T14:46:37.274612Z",
"structure_string": "Nd1 Ti3 Fe1 Cu3 O12\n1.0\n3.746205 -5.300478 0.000000\n3.746205 5.300478 0.000000\n-3.753404 0.000000 5.295383\nNd Ti Fe Cu O\n1 3 1 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.475910 0.168624 0.295775 O\n0.300838 0.124888 0.825208 O\n0.875112 0.174792 0.699162 O\n0.168624 0.295775 0.475910 O\n0.704225 0.524090 0.831376 O\n0.825208 0.300838 0.124888 O\n0.174792 0.699162 0.875112 O\n0.295775 0.475910 0.168624 O\n0.831376 0.704225 0.524090 O\n0.124888 0.825208 0.300838 O\n0.699162 0.875112 0.174792 O\n0.524090 0.831376 0.704225 O\n",
"nsites": 20,
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"volume_molar": 6.332203372133669,
"formula_full": "Nd1 Ti3 Fe1 Cu3 O12",
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{
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"structure_string": "Mn6 O10 F2\n1.0\n5.449095 0.000000 0.000000\n1.671803 5.200120 0.000000\n2.124369 1.550181 6.605166\nMn O F\n6 10 2\ndirect\n0.652577 0.667326 0.842563 Mn\n0.359535 0.315639 0.668074 Mn\n0.651068 0.658463 0.333118 Mn\n0.331682 0.331511 0.161937 Mn\n0.007716 0.022634 0.502086 Mn\n0.998150 0.005484 0.991480 Mn\n0.356963 0.975354 0.331458 O\n0.566955 0.562376 0.629262 O\n0.233169 0.234588 0.957516 O\n0.111867 0.108480 0.700009 O\n0.764694 0.765654 0.039288 O\n0.427930 0.433033 0.373890 O\n0.969470 0.366144 0.328171 O\n0.648632 0.023298 0.665176 O\n0.301225 0.694115 0.003020 O\n0.690419 0.307747 0.001407 O\n0.035391 0.635142 0.666913 F\n0.892556 0.893013 0.304634 F\n",
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