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{
"id": "mp-1105168",
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"structure_string": "Eu2 In4 S8\n1.0\n-3.313244 -5.230499 -0.000019\n-3.313290 5.230522 0.000053\n0.000055 -0.000071 -10.497708\nEu In S\n2 4 8\ndirect\n0.499999 0.499999 0.250000 Eu\n0.500000 0.500001 0.750000 Eu\n0.770525 0.226347 0.499970 In\n0.229474 0.773651 0.499971 In\n0.773658 0.229475 0.000033 In\n0.226348 0.770526 0.000028 In\n0.792038 0.648880 0.499994 S\n0.207960 0.351118 0.499992 S\n0.351119 0.207960 0.000006 S\n0.648880 0.792040 0.000007 S\n0.000000 0.500000 0.180058 S\n0.500000 0.000001 0.319942 S\n0.000001 0.500003 0.819992 S\n0.499998 0.999999 0.680007 S\n",
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.007715 0.000000 0.000000\n-1.076398 7.583841 0.000000\n-0.629506 -2.044723 9.715859\nLi Mn Co O\n7 4 1 12\ndirect\n0.079470 0.157075 0.738049 Li\n0.580932 0.170544 0.254726 Li\n0.742530 0.497563 0.749949 Li\n0.242658 0.496870 0.252696 Li\n0.429153 0.840321 0.742425 Li\n0.927874 0.839474 0.255266 Li\n0.492376 0.999714 0.508302 Li\n0.001131 0.999932 0.999944 Mn\n0.838639 0.673032 0.500370 Mn\n0.665979 0.333337 0.999016 Mn\n0.334172 0.667077 0.001328 Mn\n0.162914 0.319296 0.496057 Co\n0.576762 0.091015 0.882318 O\n0.060881 0.109466 0.384221 O\n0.242603 0.425896 0.882186 O\n0.735656 0.421795 0.389355 O\n0.910168 0.756895 0.884631 O\n0.343464 0.737043 0.391637 O\n0.611603 0.263387 0.613043 O\n0.089778 0.242282 0.116260 O\n0.312407 0.578710 0.601394 O\n0.754675 0.575024 0.118705 O\n0.941289 0.894796 0.617740 O\n0.422886 0.909455 0.120383 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
"id": "mp-1209793",
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"structure_string": "Np1 Fe4 P12\n1.0\n-3.881749 3.881749 3.881749\n3.881749 -3.881749 3.881749\n3.881749 3.881749 -3.881749\nNp Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.848652 0.650831 0.499482 P\n0.151348 0.349169 0.500518 P\n0.151348 0.650831 0.802179 P\n0.848652 0.349169 0.197821 P\n0.650831 0.499482 0.848652 P\n0.349169 0.500518 0.151348 P\n0.650831 0.802179 0.151348 P\n0.349169 0.197821 0.848652 P\n0.499482 0.848652 0.650831 P\n0.500518 0.151348 0.349169 P\n0.197821 0.848652 0.349169 P\n0.802179 0.151348 0.650831 P\n",
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"elements": [
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"density": 5.905600792515783,
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"formula_full": "Np1 Fe4 P12",
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{
"id": "mp-562466",
"created_at": "2022-09-04T14:42:09.923018Z",
"structure_string": "Sr4 Co4 O12\n1.0\n4.928848 0.000000 0.000000\n0.009439 5.500229 0.000000\n0.964041 0.058643 9.583158\nSr Co O\n4 4 12\ndirect\n0.467180 0.747540 0.656218 Sr\n0.532820 0.252460 0.343782 Sr\n0.979083 0.249783 0.653678 Sr\n0.020917 0.750217 0.346322 Sr\n0.500000 0.000000 0.000000 Co\n0.997314 0.750540 0.997181 Co\n0.500000 0.500000 0.000000 Co\n0.002686 0.249460 0.002819 Co\n0.809559 0.998699 0.105616 O\n0.314387 0.245623 0.103603 O\n0.304734 0.751447 0.100199 O\n0.513921 0.750607 0.394193 O\n0.185859 0.499901 0.896852 O\n0.695266 0.248553 0.899801 O\n0.814141 0.500099 0.103148 O\n0.486079 0.249393 0.605807 O\n0.190441 0.001301 0.894384 O\n0.685613 0.754377 0.896397 O\n0.979016 0.743130 0.604824 O\n0.020984 0.256870 0.395176 O\n",
"nsites": 20,
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"elements": [
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"density": 4.9740322030934,
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"volume": 259.7974268506855,
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"formula_full": "Sr4 Co4 O12",
"formula_reduced": "SrCoO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:36.891000Z",
"spacegroup": 2
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{
"id": "mp-1214407",
"created_at": "2022-09-04T14:42:09.967783Z",
"structure_string": "Ba1 B1 O3\n1.0\n3.773902 0.000000 0.000000\n0.000000 3.773902 0.000000\n0.000000 0.000000 3.773902\nBa B O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"volume": 53.74918146839155,
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"formula_full": "Ba1 B1 O3",
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"spacegroup": 221
},
{
"id": "mp-1233217",
"created_at": "2022-09-04T14:42:09.655885Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.431900 0.046537 -0.048409\n0.046666 5.357436 0.006974\n-2.796278 -0.004439 15.293059\nMg V O F\n1 6 5 19\ndirect\n0.146731 0.753968 0.815408 Mg\n0.046004 0.971395 0.014555 V\n0.120034 0.467279 0.329581 V\n0.340502 0.008874 0.656225 V\n0.532355 0.468160 0.007176 V\n0.651120 0.986129 0.334235 V\n0.818693 0.446773 0.653845 V\n0.031991 0.223256 0.642631 O\n0.542664 0.291549 0.651320 O\n0.716314 0.245415 0.982360 O\n0.284222 0.765761 0.022894 O\n0.873841 0.287448 0.311143 O\n0.232071 0.276166 0.986739 F\n0.132025 0.716769 0.683886 F\n0.033946 0.093835 0.121622 F\n0.230877 0.421875 0.443262 F\n0.346167 0.037794 0.778500 F\n0.125871 0.592737 0.224934 F\n0.274022 0.924926 0.545930 F\n0.424718 0.576879 0.886537 F\n0.356986 0.213077 0.308449 F\n0.462698 0.716951 0.356914 F\n0.632917 0.798775 0.683220 F\n0.562879 0.420776 0.120462 F\n0.718669 0.092638 0.444016 F\n0.910703 0.473881 0.777521 F\n0.625545 0.926864 0.221430 F\n0.772174 0.587741 0.549734 F\n0.951904 0.931273 0.885230 F\n0.774717 0.723014 0.023331 F\n0.957589 0.770518 0.358341 F\n",
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"density": 2.8813572423353135,
"density_atomic": 0.06977502786298909,
"volume": 444.2850250217298,
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"formula_full": "Mg1 V6 O5 F19",
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"spacegroup": 1
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{
"id": "mp-1219299",
"created_at": "2022-09-04T14:42:10.071652Z",
"structure_string": "Sc4 Mn4 Bi8 O24\n1.0\n4.620070 2.930102 -1.507605\n4.621463 -8.793007 -1.508557\n-4.684358 2.930642 -8.408038\nSc Mn Bi O\n4 4 8 24\ndirect\n0.264322 0.485794 0.750050 Sc\n0.764416 0.985762 0.750017 Sc\n0.735711 0.514212 0.249960 Sc\n0.235604 0.014275 0.249998 Sc\n0.750239 0.749990 0.999943 Mn\n0.250105 0.750200 0.499917 Mn\n0.249811 0.250066 0.000043 Mn\n0.749839 0.249880 0.499939 Mn\n0.285245 0.363033 0.377885 Bi\n0.785246 0.862939 0.377776 Bi\n0.751524 0.099891 0.122153 Bi\n0.251716 0.599932 0.122132 Bi\n0.714750 0.637058 0.622167 Bi\n0.214773 0.137125 0.622260 Bi\n0.248461 0.900042 0.877771 Bi\n0.748286 0.400023 0.877814 Bi\n0.005354 0.423696 0.119872 O\n0.505327 0.923685 0.119919 O\n0.671659 0.399396 0.380249 O\n0.171665 0.899413 0.380232 O\n0.994683 0.576284 0.880142 O\n0.494684 0.076297 0.880106 O\n0.328357 0.600604 0.619768 O\n0.828364 0.100574 0.619770 O\n0.408538 0.622671 0.337090 O\n0.908407 0.122675 0.337123 O\n0.280836 0.188526 0.162929 O\n0.780985 0.688483 0.162861 O\n0.591406 0.377268 0.662866 O\n0.091545 0.877274 0.662823 O\n0.719138 0.811504 0.837176 O\n0.219005 0.311517 0.837226 O\n0.512470 0.588266 0.916902 O\n0.012378 0.088228 0.916883 O\n0.069693 0.329464 0.583168 O\n0.569701 0.829463 0.583098 O\n0.487570 0.411689 0.083089 O\n0.987642 0.911703 0.083105 O\n0.930291 0.670547 0.416861 O\n0.430253 0.170550 0.416917 O\n",
"nsites": 40,
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"formula_full": "Sc4 Mn4 Bi8 O24",
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"energy": -303.15318738,
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},
{
"id": "mp-555656",
"created_at": "2022-09-04T14:42:11.332436Z",
"structure_string": "Cu1 C2 S2 O6 F6\n1.0\n4.872442 0.000000 0.000000\n-2.369151 -4.520597 0.000000\n-2.322981 0.692492 -10.641091\nCu C S O F\n1 2 2 6 6\ndirect\n0.500000 0.500000 0.000000 Cu\n0.051459 0.280661 0.328235 C\n0.948541 0.719339 0.671765 C\n0.050712 0.764962 0.848054 S\n0.949288 0.235038 0.151946 S\n0.096620 0.058096 0.876923 O\n0.903380 0.941904 0.123077 O\n0.224390 0.485754 0.114882 O\n0.658603 0.270530 0.119586 O\n0.775610 0.514246 0.885118 O\n0.341397 0.729470 0.880414 O\n0.669947 0.723101 0.628501 F\n0.330053 0.276899 0.371499 F\n0.821000 0.052947 0.372645 F\n0.075475 0.538440 0.367727 F\n0.179000 0.947053 0.627355 F\n0.924525 0.461560 0.632273 F\n",
"nsites": 17,
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"elements": [
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"S",
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],
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"density": 2.562418315911892,
"density_atomic": 0.07253043691154125,
"volume": 234.38435950321585,
"volume_molar": 8.302915322769467,
"formula_full": "Cu1 C2 S2 O6 F6",
"formula_reduced": "CuC2S2(OF)6",
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"energy": -100.65689385,
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{
"id": "mp-1181015",
"created_at": "2022-09-04T14:42:10.088627Z",
"structure_string": "Mo6 C14 Br6 N2 Cl6 O14\n1.0\n7.247982 0.000000 0.000000\n-3.520622 12.495649 0.000000\n-0.665620 -2.401166 14.255308\nMo C Br N Cl O\n6 14 6 2 6 14\ndirect\n0.248257 0.809554 0.728724 Mo\n0.751743 0.190446 0.271276 Mo\n0.347943 0.558277 0.706420 Mo\n0.652057 0.441723 0.293580 Mo\n0.397175 0.718981 0.929320 Mo\n0.602825 0.281019 0.070680 Mo\n0.945334 0.603814 0.620819 C\n0.054666 0.396186 0.379181 C\n0.178600 0.471947 0.903746 C\n0.821400 0.528053 0.096254 C\n0.063927 0.832988 0.943428 C\n0.936072 0.167012 0.056572 C\n0.956407 0.194458 0.635961 C\n0.043593 0.805542 0.364039 C\n0.755408 0.071060 0.631726 C\n0.244592 0.928940 0.368274 C\n0.913242 0.122397 0.707347 C\n0.086758 0.877603 0.292653 C\n0.757357 0.169690 0.590422 C\n0.242643 0.830310 0.409578 C\n0.429096 0.724086 0.604278 Br\n0.570904 0.275914 0.395722 Br\n0.516689 0.905355 0.867976 Br\n0.483311 0.094645 0.132024 Br\n0.632117 0.612959 0.860375 Br\n0.367883 0.387041 0.139625 Br\n0.764476 0.189729 0.698548 N\n0.235524 0.810271 0.301452 N\n0.207595 0.964900 0.672618 Cl\n0.792405 0.035100 0.327382 Cl\n0.429620 0.411530 0.609147 Cl\n0.570380 0.588470 0.390853 Cl\n0.561942 0.764470 0.084089 Cl\n0.438058 0.235530 0.915911 Cl\n0.955121 0.697361 0.640761 O\n0.044879 0.302639 0.359239 O\n0.939681 0.512355 0.602634 O\n0.060319 0.487645 0.397366 O\n0.138869 0.399037 0.841875 O\n0.861131 0.600963 0.158125 O\n0.217234 0.546772 0.966493 O\n0.782766 0.453228 0.033507 O\n0.134391 0.786852 0.993610 O\n0.865609 0.213148 0.006390 O\n0.998833 0.878591 0.892403 O\n0.001167 0.121409 0.107597 O\n0.232051 0.673651 0.798085 O\n0.767949 0.326349 0.201915 O\n",
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"elements": [
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"formula_full": "Mo6 C14 Br6 N2 Cl6 O14",
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"energy": -324.13024627,
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{
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"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.240065 0.000000 0.000000\n-0.146122 9.157541 0.000000\n-2.587069 -4.208767 10.142906\nLi Fe B O\n4 8 8 24\ndirect\n0.618646 0.965965 0.589013 Li\n0.378852 0.721467 0.097023 Li\n0.101162 0.757733 0.849444 Li\n0.116120 0.465514 0.582416 Li\n0.645508 0.649678 0.617437 Fe\n0.374893 0.065892 0.125088 Fe\n0.854932 0.843253 0.368182 Fe\n0.115498 0.427782 0.869573 Fe\n0.892776 0.558482 0.122375 Fe\n0.144120 0.146768 0.620368 Fe\n0.352643 0.346486 0.360805 Fe\n0.608436 0.940566 0.876326 Fe\n0.641034 0.310365 0.619482 B\n0.395904 0.402125 0.125956 B\n0.856166 0.192059 0.380431 B\n0.098433 0.091866 0.859766 B\n0.156227 0.819683 0.630749 B\n0.880403 0.880475 0.112124 B\n0.348555 0.683035 0.371745 B\n0.612086 0.615863 0.880526 B\n0.139161 0.881390 0.109384 O\n0.282292 0.295626 0.165966 O\n0.235811 0.504138 0.083490 O\n0.498461 0.816337 0.392884 O\n0.463716 0.567605 0.414128 O\n0.584292 0.179847 0.334059 O\n0.920907 0.331168 0.651957 O\n0.653065 0.409101 0.125912 O\n0.763660 0.774018 0.153282 O\n0.010601 0.925759 0.588301 O\n0.034281 0.692051 0.640332 O\n0.715030 0.978795 0.069467 O\n0.260298 0.992720 0.904436 O\n0.013624 0.318764 0.388646 O\n0.968379 0.080837 0.426736 O\n0.201517 0.198661 0.816985 O\n0.351752 0.615426 0.885102 O\n0.078523 0.660785 0.316104 O\n0.430516 0.848017 0.666515 O\n0.501820 0.420707 0.583200 O\n0.510476 0.180922 0.622804 O\n0.780452 0.521554 0.923508 O\n0.715947 0.722145 0.834256 O\n0.838469 0.080085 0.855621 O\n",
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
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{
"id": "mp-768924",
"created_at": "2022-09-04T14:42:09.925362Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.016831 0.000000 0.000000\n-0.818917 9.704317 0.000000\n-2.404462 -1.823840 12.919800\nLi Mn Cr O\n24 5 7 36\ndirect\n0.166846 0.000088 0.833249 Li\n0.052139 0.001019 0.614116 Li\n0.999778 0.750399 0.250268 Li\n0.336028 0.750231 0.916803 Li\n0.045778 0.497790 0.110868 Li\n0.382211 0.500623 0.780620 Li\n0.167110 0.499491 0.333197 Li\n0.500333 0.499566 0.000004 Li\n0.283726 0.499923 0.553304 Li\n0.333364 0.250105 0.416033 Li\n0.494761 0.001191 0.499197 Li\n0.286287 0.001197 0.053836 Li\n0.616208 0.999262 0.720475 Li\n0.380862 0.000251 0.280176 Li\n0.712852 0.999112 0.947011 Li\n0.670443 0.749692 0.584033 Li\n0.717282 0.499907 0.446374 Li\n0.830416 0.500900 0.665999 Li\n0.617614 0.500633 0.220715 Li\n0.951625 0.501029 0.888856 Li\n0.666432 0.250165 0.081925 Li\n0.835700 0.999182 0.166472 Li\n0.003339 0.249821 0.750797 Li\n0.952492 0.999529 0.385901 Li\n0.113009 0.251559 0.973878 Mn\n0.109337 0.748661 0.471854 Mn\n0.221321 0.249435 0.194508 Mn\n0.443170 0.249363 0.638433 Mn\n0.776753 0.750560 0.805950 Mn\n0.227598 0.749761 0.693352 Cr\n0.562755 0.249526 0.860083 Cr\n0.442243 0.750700 0.141213 Cr\n0.561135 0.751448 0.363667 Cr\n0.771726 0.248020 0.303079 Cr\n0.894499 0.251401 0.528344 Cr\n0.892364 0.749049 0.025896 Cr\n0.998135 0.861439 0.928370 O\n0.067682 0.636408 0.784088 O\n0.994167 0.361441 0.429416 O\n0.144427 0.361937 0.643439 O\n0.264052 0.363543 0.882253 O\n0.329286 0.860998 0.595747 O\n0.074402 0.134481 0.283827 O\n0.193070 0.138044 0.524226 O\n0.401363 0.136116 0.951337 O\n0.151122 0.862900 0.142462 O\n0.259011 0.864798 0.382226 O\n0.480873 0.862896 0.811124 O\n0.329812 0.136525 0.735807 O\n0.181902 0.637635 0.023806 O\n0.401898 0.636293 0.451079 O\n0.520928 0.638687 0.690864 O\n0.337850 0.638591 0.238197 O\n0.661933 0.636732 0.901872 O\n0.335711 0.361581 0.095405 O\n0.662848 0.361087 0.762462 O\n0.470821 0.362634 0.308392 O\n0.592704 0.364997 0.548887 O\n0.815837 0.363049 0.978146 O\n0.665408 0.863233 0.264470 O\n0.523277 0.138481 0.190552 O\n0.734497 0.136262 0.617083 O\n0.854631 0.138690 0.858839 O\n0.600575 0.864740 0.048758 O\n0.810928 0.861627 0.476694 O\n0.929465 0.864136 0.715011 O\n0.671038 0.137697 0.403407 O\n0.732614 0.635913 0.117099 O\n0.861749 0.637679 0.357099 O\n0.996115 0.636336 0.569278 O\n0.931327 0.363511 0.216371 O\n0.999001 0.138292 0.071419 O\n",
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"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
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},
{
"id": "mp-1219340",
"created_at": "2022-09-04T14:42:10.811990Z",
"structure_string": "Sc1 Fe3 O8\n1.0\n2.933655 4.999077 0.000000\n-2.933655 4.999077 0.000000\n0.000000 3.591387 5.169319\nSc Fe O\n1 3 8\ndirect\n0.500000 0.500000 0.000000 Sc\n0.120489 0.120489 0.619678 Fe\n0.879511 0.879511 0.380322 Fe\n0.500000 0.500000 0.500000 Fe\n0.739832 0.739832 0.285753 O\n0.754224 0.754224 0.722164 O\n0.728028 0.269075 0.262422 O\n0.269075 0.728028 0.262422 O\n0.260168 0.260168 0.714247 O\n0.245776 0.245776 0.277836 O\n0.271972 0.730925 0.737578 O\n0.730925 0.271972 0.737578 O\n",
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"formula_full": "Sc1 Fe3 O8",
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]
}