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{
"id": "mp-998196",
"created_at": "2022-09-04T14:40:36.497493Z",
"structure_string": "Rb1 Cu1 Br3\n1.0\n5.186562 0.000000 0.000000\n0.000000 5.186562 0.000000\n0.000000 0.000000 5.186562\nRb Cu Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
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{
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"structure_string": "Li2 Mo4 P6 O26\n1.0\n-6.466719 0.000000 0.000000\n-1.316637 -7.503416 0.000000\n-0.690061 -2.608828 11.035920\nLi Mo P O\n2 4 6 26\ndirect\n0.196487 0.569114 0.815090 Li\n0.803513 0.430886 0.184910 Li\n0.215534 0.199352 0.092932 Mo\n0.238732 0.198876 0.596257 Mo\n0.761268 0.801124 0.403743 Mo\n0.784466 0.800648 0.907068 Mo\n0.878457 0.531134 0.686999 P\n0.738765 0.206095 0.666957 P\n0.734239 0.066853 0.113802 P\n0.265761 0.933147 0.886198 P\n0.121543 0.468866 0.313001 P\n0.261235 0.793905 0.333043 P\n0.866081 0.630418 0.790539 O\n0.921394 0.218816 0.573735 O\n0.889689 0.540197 0.334162 O\n0.775300 0.896404 0.218285 O\n0.133919 0.369582 0.209461 O\n0.078606 0.781184 0.426265 O\n0.110311 0.459803 0.665838 O\n0.224700 0.103596 0.781715 O\n0.104217 0.801556 0.887810 O\n0.242313 0.354266 0.424230 O\n0.245489 0.638975 0.258060 O\n0.214803 0.366999 0.961690 O\n0.257033 0.991673 0.007350 O\n0.240538 0.978052 0.244892 O\n0.304469 0.986453 0.571573 O\n0.521319 0.190634 0.128140 O\n0.526132 0.265938 0.605713 O\n0.473868 0.734062 0.394287 O\n0.478681 0.809366 0.871860 O\n0.695531 0.013547 0.428427 O\n0.759462 0.021948 0.755108 O\n0.742967 0.008327 0.992650 O\n0.785197 0.633001 0.038310 O\n0.754511 0.361025 0.741940 O\n0.757687 0.645734 0.575770 O\n0.895783 0.198444 0.112190 O\n",
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"formula_full": "Li2 Mo4 P6 O26",
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{
"id": "mp-1200426",
"created_at": "2022-09-04T14:40:36.520692Z",
"structure_string": "Sr4 Fe4 P6 O24 F4\n1.0\n8.214572 0.000000 0.000000\n-0.013185 8.865612 0.000000\n-3.903598 -1.925427 7.857463\nSr Fe P O F\n4 4 6 24 4\ndirect\n0.607826 0.298689 0.419833 Sr\n0.392174 0.701311 0.580167 Sr\n0.801933 0.802392 0.428031 Sr\n0.198067 0.197608 0.571969 Sr\n0.327753 0.571669 0.164679 Fe\n0.672247 0.428331 0.835321 Fe\n0.169257 0.922763 0.836922 Fe\n0.830743 0.077237 0.163078 Fe\n0.000186 0.562713 0.758065 P\n0.999814 0.437287 0.241935 P\n0.766431 0.053345 0.755554 P\n0.233569 0.946655 0.244446 P\n0.449724 0.254859 0.998672 P\n0.550276 0.745141 0.001328 P\n0.075886 0.459275 0.644835 O\n0.924114 0.540725 0.355165 O\n0.703986 0.212091 0.719699 O\n0.296014 0.787909 0.280301 O\n0.944354 0.031422 0.735974 O\n0.055646 0.968578 0.264026 O\n0.621257 0.924290 0.612334 O\n0.378743 0.075710 0.387666 O\n0.368459 0.350578 0.110795 O\n0.631541 0.649422 0.889205 O\n0.624599 0.205702 0.129948 O\n0.375401 0.794298 0.870052 O\n0.986244 0.728012 0.725421 O\n0.013756 0.271988 0.274579 O\n0.482173 0.347305 0.885043 O\n0.517827 0.652695 0.114957 O\n0.791810 0.039622 0.931119 O\n0.208190 0.960378 0.068881 O\n0.314121 0.115643 0.867149 O\n0.685879 0.884357 0.132851 O\n0.805844 0.492035 0.709613 O\n0.194156 0.507965 0.290387 O\n0.126731 0.567904 0.945178 O\n0.873269 0.432096 0.054822 O\n0.150593 0.886996 0.589002 F\n0.849407 0.113004 0.410998 F\n0.553371 0.589697 0.400701 F\n0.446629 0.410303 0.599299 F\n",
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"density_atomic": 0.07339615084730336,
"volume": 572.2370930238383,
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"formula_full": "Sr4 Fe4 P6 O24 F4",
"formula_reduced": "Sr2Fe2P3(O6F)2",
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{
"id": "mp-1207922",
"created_at": "2022-09-04T14:40:36.537089Z",
"structure_string": "U6 Ta2 Sb10\n1.0\n4.587253 -7.945356 0.000000\n4.587253 7.945356 0.000000\n0.000000 0.000000 6.065160\nU Ta Sb\n6 2 10\ndirect\n0.616627 0.000000 0.750000 U\n0.383373 0.000000 0.250000 U\n0.000000 0.616627 0.750000 U\n0.000000 0.383373 0.250000 U\n0.383373 0.383373 0.750000 U\n0.616627 0.616627 0.250000 U\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.267099 0.000000 0.750000 Sb\n0.732901 0.000000 0.250000 Sb\n0.000000 0.267099 0.750000 Sb\n0.000000 0.732901 0.250000 Sb\n0.732901 0.732901 0.750000 Sb\n0.267099 0.267099 0.250000 Sb\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.333333 0.666667 0.000000 Sb\n",
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"elements": [
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"Ta",
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],
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"density": 11.296420666277601,
"density_atomic": 0.04071310197070499,
"volume": 442.1181174785418,
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"formula_full": "U6 Ta2 Sb10",
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"formula_anonymous": "AB3C5",
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},
{
"id": "mp-1104498",
"created_at": "2022-09-04T14:40:36.549137Z",
"structure_string": "Sm1 Mn6 Ge6\n1.0\n-2.604159 -4.510536 0.000000\n-2.603931 4.510404 0.000000\n0.000000 0.000000 -8.154537\nSm Mn Ge\n1 6 6\ndirect\n0.000012 0.000000 0.000000 Sm\n0.499956 0.000000 0.251582 Mn\n0.500028 0.500042 0.251603 Mn\n0.999986 0.499958 0.251603 Mn\n0.499956 0.000000 0.748418 Mn\n0.500028 0.500042 0.748397 Mn\n0.999986 0.499958 0.748397 Mn\n0.333352 0.666729 0.000000 Ge\n0.666624 0.333271 0.000000 Ge\n0.333351 0.666740 0.500000 Ge\n0.666611 0.333260 0.500000 Ge\n0.999955 0.000000 0.346574 Ge\n0.999955 0.000000 0.653426 Ge\n",
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],
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"volume": 191.55768791724287,
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"formula_full": "Sm1 Mn6 Ge6",
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"spacegroup": 191
},
{
"id": "mp-757546",
"created_at": "2022-09-04T14:40:36.561017Z",
"structure_string": "K6 Ta16 O42\n1.0\n4.623769 -8.008604 0.000000\n4.623769 8.008604 0.000000\n0.000000 0.000000 12.217740\nK Ta O\n6 16 42\ndirect\n0.000000 0.589983 0.250000 K\n0.000000 0.410017 0.750000 K\n0.410017 0.410017 0.250000 K\n0.589983 0.589983 0.750000 K\n0.410017 0.000000 0.750000 K\n0.589983 0.000000 0.250000 K\n0.000000 0.752525 0.594507 Ta\n0.000000 0.752525 0.905493 Ta\n0.000000 0.247475 0.405493 Ta\n0.000000 0.247475 0.094507 Ta\n0.333333 0.666667 0.500000 Ta\n0.333333 0.666667 0.000000 Ta\n0.247475 0.247475 0.905493 Ta\n0.247475 0.247475 0.594507 Ta\n0.247475 0.000000 0.094507 Ta\n0.247475 0.000000 0.405493 Ta\n0.752525 0.752525 0.094507 Ta\n0.752525 0.752525 0.405493 Ta\n0.666667 0.333333 0.500000 Ta\n0.666667 0.333333 0.000000 Ta\n0.752525 0.000000 0.594507 Ta\n0.752525 0.000000 0.905493 Ta\n0.000000 0.801634 0.073912 O\n0.000000 0.801634 0.426088 O\n0.000000 0.790987 0.750000 O\n0.167896 0.686839 0.905517 O\n0.167896 0.686839 0.594483 O\n0.000000 0.209013 0.250000 O\n0.313161 0.832104 0.094483 O\n0.313161 0.832104 0.405517 O\n0.000000 0.198366 0.573912 O\n0.000000 0.198366 0.926088 O\n0.167896 0.481057 0.094483 O\n0.167896 0.481057 0.405517 O\n0.313161 0.481057 0.905517 O\n0.313161 0.481057 0.594483 O\n0.198366 0.198366 0.073912 O\n0.198366 0.198366 0.426088 O\n0.518943 0.832104 0.594483 O\n0.518943 0.832104 0.905517 O\n0.209013 0.209013 0.750000 O\n0.518943 0.686839 0.405517 O\n0.518943 0.686839 0.094483 O\n0.198366 0.000000 0.926088 O\n0.198366 0.000000 0.573912 O\n0.209013 0.000000 0.250000 O\n0.481057 0.313161 0.905517 O\n0.481057 0.313161 0.594483 O\n0.790987 0.790987 0.250000 O\n0.481057 0.167896 0.094483 O\n0.481057 0.167896 0.405517 O\n0.801634 0.801634 0.573912 O\n0.801634 0.801634 0.926088 O\n0.686839 0.518943 0.094483 O\n0.686839 0.518943 0.405517 O\n0.832104 0.518943 0.594483 O\n0.832104 0.518943 0.905517 O\n0.686839 0.167896 0.594483 O\n0.686839 0.167896 0.905517 O\n0.832104 0.313161 0.405517 O\n0.832104 0.313161 0.094483 O\n0.790987 0.000000 0.750000 O\n0.801634 0.000000 0.426088 O\n0.801634 0.000000 0.073912 O\n",
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"formula_full": "K6 Ta16 O42",
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"energy": -610.5620777400001,
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},
{
"id": "mp-699041",
"created_at": "2022-09-04T14:40:36.638731Z",
"structure_string": "Ca10 Nd10 Mn18 Cr2 O60\n1.0\n5.434365 -0.003138 -0.002043\n-0.003076 5.483571 -0.002023\n-0.011886 -0.011073 38.598694\nCa Nd Mn Cr O\n10 10 18 2 60\ndirect\n0.489538 0.460518 0.248560 Ca\n0.488754 0.459803 0.449152 Ca\n0.512707 0.538263 0.151344 Ca\n0.514316 0.539189 0.750764 Ca\n0.511566 0.539161 0.950259 Ca\n0.988428 0.038971 0.150718 Ca\n0.990070 0.039856 0.349407 Ca\n0.988876 0.038697 0.548852 Ca\n0.987588 0.039569 0.750492 Ca\n0.986301 0.039777 0.950212 Ca\n0.008108 0.962114 0.050244 Nd\n0.010189 0.962099 0.249228 Nd\n0.010799 0.962026 0.449399 Nd\n0.008826 0.962016 0.650801 Nd\n0.008158 0.961008 0.850248 Nd\n0.492090 0.462873 0.050378 Nd\n0.490876 0.461384 0.651169 Nd\n0.491691 0.460549 0.850357 Nd\n0.511351 0.537561 0.349279 Nd\n0.511979 0.538638 0.548645 Nd\n0.999289 0.499242 0.998824 Mn\n0.999304 0.498918 0.101699 Mn\n0.999858 0.498528 0.199250 Mn\n0.999565 0.498688 0.399612 Mn\n0.001484 0.498158 0.499299 Mn\n0.999913 0.498658 0.599334 Mn\n0.000840 0.498326 0.799053 Mn\n0.998624 0.499144 0.901643 Mn\n0.500860 0.999663 0.998783 Mn\n0.500775 0.998838 0.101715 Mn\n0.500986 0.000150 0.199202 Mn\n0.499578 0.001060 0.399486 Mn\n0.500608 0.001555 0.299549 Mn\n0.500037 0.998747 0.901505 Mn\n0.500590 0.001573 0.499603 Mn\n0.500479 0.998925 0.701998 Mn\n0.001028 0.498386 0.299440 Mn\n0.998804 0.499398 0.701959 Mn\n0.499979 0.999696 0.599213 Cr\n0.502015 0.997907 0.798842 Cr\n0.081246 0.479587 0.150062 O\n0.078086 0.480701 0.549836 O\n0.076849 0.483168 0.349721 O\n0.084375 0.476388 0.750918 O\n0.081418 0.477611 0.950242 O\n0.217680 0.217625 0.208163 O\n0.220877 0.221241 0.009065 O\n0.222230 0.221412 0.091042 O\n0.217092 0.224053 0.609870 O\n0.218573 0.217910 0.291555 O\n0.217840 0.217497 0.408124 O\n0.217292 0.222940 0.809739 O\n0.217956 0.216677 0.491323 O\n0.220917 0.220172 0.691298 O\n0.220945 0.220761 0.891258 O\n0.278127 0.720683 0.009166 O\n0.277257 0.722014 0.090854 O\n0.279364 0.720678 0.209017 O\n0.283617 0.716914 0.291183 O\n0.282528 0.718276 0.408423 O\n0.278840 0.714252 0.609339 O\n0.283925 0.717035 0.490968 O\n0.277634 0.721719 0.690998 O\n0.277625 0.716256 0.809863 O\n0.278258 0.720482 0.891169 O\n0.419853 0.977086 0.150169 O\n0.415980 0.980551 0.549411 O\n0.413581 0.973699 0.749573 O\n0.422164 0.983381 0.349614 O\n0.418027 0.977046 0.949784 O\n0.571491 0.011370 0.049974 O\n0.574828 0.016835 0.249689 O\n0.576726 0.013064 0.650650 O\n0.576873 0.017104 0.450104 O\n0.575111 0.012345 0.850594 O\n0.713006 0.285799 0.107684 O\n0.719975 0.280804 0.308282 O\n0.718163 0.280798 0.508169 O\n0.717442 0.282036 0.191527 O\n0.716400 0.282729 0.391412 O\n0.711179 0.285848 0.708177 O\n0.714799 0.291541 0.591673 O\n0.712691 0.286273 0.907992 O\n0.714576 0.292737 0.792206 O\n0.713538 0.286035 0.992312 O\n0.787607 0.786094 0.192159 O\n0.785959 0.785340 0.107452 O\n0.782086 0.782199 0.508402 O\n0.788707 0.780634 0.590727 O\n0.785563 0.786492 0.707963 O\n0.795955 0.785658 0.792154 O\n0.782774 0.781359 0.308409 O\n0.782448 0.783110 0.391153 O\n0.786395 0.785879 0.907847 O\n0.786386 0.785445 0.992484 O\n0.922052 0.514640 0.249870 O\n0.927563 0.510456 0.050150 O\n0.925503 0.512144 0.650073 O\n0.921145 0.516734 0.449327 O\n0.926081 0.511054 0.850124 O\n",
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"formula_full": "Ca10 Nd10 Mn18 Cr2 O60",
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{
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