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{
"id": "mp-1347880",
"created_at": "2022-09-04T14:40:58.363187Z",
"structure_string": "Ca2 Mn4 S10\n1.0\n4.251992 0.000000 0.000000\n0.000000 6.270093 0.000000\n0.000000 0.000000 13.744021\nCa Mn S\n2 4 10\ndirect\n0.500000 0.632995 0.000000 Ca\n0.000000 0.367005 0.500000 Ca\n0.000000 0.088340 0.846766 Mn\n0.500000 0.911660 0.653234 Mn\n0.500000 0.911660 0.346766 Mn\n0.000000 0.088340 0.153234 Mn\n0.500000 0.061229 0.500000 S\n0.000000 0.938771 0.000000 S\n0.500000 0.931271 0.823438 S\n0.000000 0.068729 0.676562 S\n0.500000 0.931271 0.176562 S\n0.000000 0.068729 0.323438 S\n0.000000 0.413321 0.101031 S\n0.500000 0.586679 0.398969 S\n0.500000 0.586679 0.601031 S\n0.000000 0.413321 0.898969 S\n",
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{
"id": "mp-1219051",
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"structure_string": "Sm1 Ti1 V1 Fe10\n1.0\n0.000000 0.000000 4.701774\n-4.271426 4.303133 2.350887\n-4.271426 -4.303133 -2.350887\nSm Ti V Fe\n1 1 1 10\ndirect\n0.000527 0.999473 0.000527 Sm\n0.641350 0.358650 0.641350 Ti\n0.350564 0.649436 0.350564 V\n0.730719 0.769281 0.230719 Fe\n0.273668 0.226332 0.773668 Fe\n0.499500 0.773541 0.772541 Fe\n0.499500 0.227459 0.226459 Fe\n0.499884 0.997989 0.498753 Fe\n0.000879 0.997989 0.498753 Fe\n0.499884 0.501247 0.002011 Fe\n0.000879 0.501247 0.002011 Fe\n0.001322 0.357660 0.360305 Fe\n0.001322 0.639695 0.642340 Fe\n",
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"formula_full": "Sm1 Ti1 V1 Fe10",
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},
{
"id": "mp-1227753",
"created_at": "2022-09-04T14:40:58.349943Z",
"structure_string": "Ca8 Cr2 Fe6 O20\n1.0\n5.493061 0.000000 0.000000\n0.000000 5.690313 0.000000\n0.000000 5.678221 14.776613\nCa Cr Fe O\n8 2 6 20\ndirect\n0.978416 0.367775 0.107130 Ca\n0.478416 0.632225 0.392870 Ca\n0.021709 0.918944 0.607231 Ca\n0.521709 0.081056 0.892769 Ca\n0.021584 0.632225 0.892870 Ca\n0.521584 0.367775 0.607130 Ca\n0.978291 0.081056 0.392769 Ca\n0.478291 0.918944 0.107231 Ca\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.446149 0.319561 0.249051 Fe\n0.946149 0.680439 0.250949 Fe\n0.553851 0.680439 0.750949 Fe\n0.053851 0.319561 0.749051 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.764668 0.279687 0.982712 O\n0.264668 0.720313 0.517288 O\n0.236367 0.251974 0.482437 O\n0.736367 0.748026 0.017563 O\n0.235332 0.720313 0.017288 O\n0.735332 0.279687 0.482712 O\n0.763633 0.748026 0.517563 O\n0.263633 0.251974 0.982437 O\n0.527386 0.288330 0.138408 O\n0.027386 0.711670 0.361592 O\n0.469168 0.936953 0.642568 O\n0.969168 0.063047 0.857432 O\n0.472614 0.711670 0.861592 O\n0.972614 0.288330 0.638408 O\n0.530832 0.063047 0.357432 O\n0.030832 0.936953 0.142568 O\n0.091729 0.370096 0.249962 O\n0.591729 0.629904 0.250038 O\n0.908271 0.629904 0.750038 O\n0.408271 0.370096 0.749962 O\n",
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"volume": 461.8760859996664,
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"formula_full": "Ca8 Cr2 Fe6 O20",
"formula_reduced": "Ca4CrFe3O10",
"formula_anonymous": "AB3C4D10",
"energy": -275.83556195,
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},
{
"id": "mp-1046915",
"created_at": "2022-09-04T14:40:58.351250Z",
"structure_string": "Mg2 W4 O8\n1.0\n0.000000 4.527875 4.527875\n4.527875 0.000000 4.527875\n4.527875 4.527875 0.000000\nMg W O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.368338 0.894985 0.368338 O\n0.368338 0.368338 0.368338 O\n0.894985 0.368338 0.368338 O\n0.881662 0.881662 0.355015 O\n0.355015 0.881662 0.881662 O\n0.881662 0.881662 0.881662 O\n0.368338 0.368338 0.894985 O\n0.881662 0.355015 0.881662 O\n",
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"W",
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],
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"density": 8.156692336835823,
"density_atomic": 0.07540753656781995,
"volume": 185.65783524049607,
"volume_molar": 7.986125835822541,
"formula_full": "Mg2 W4 O8",
"formula_reduced": "Mg(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -121.37648526000002,
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"updated_at": "2021-11-28T01:35:08.108000Z",
"spacegroup": 227
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{
"id": "mp-24111",
"created_at": "2022-09-04T14:40:56.484853Z",
"structure_string": "Rb4 Co2 H24 S4 O28\n1.0\n12.581464 0.000000 0.000000\n0.000000 6.322920 0.000000\n0.000000 2.422455 8.933812\nRb Co H S O\n4 2 24 4 28\ndirect\n0.649277 0.343615 0.870364 Rb\n0.149277 0.656385 0.629636 Rb\n0.350723 0.656385 0.129636 Rb\n0.850723 0.343615 0.370364 Rb\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.357450 0.321041 0.472047 H\n0.857450 0.678959 0.027953 H\n0.642550 0.678959 0.527953 H\n0.142550 0.321041 0.972047 H\n0.435383 0.329347 0.605277 H\n0.935383 0.670653 0.894723 H\n0.597831 0.923096 0.775764 H\n0.097831 0.076904 0.724236 H\n0.402169 0.076904 0.224236 H\n0.902169 0.923096 0.275764 H\n0.628572 0.086538 0.257102 H\n0.128572 0.913462 0.242898 H\n0.371428 0.913462 0.742898 H\n0.871428 0.086538 0.757102 H\n0.593703 0.319039 0.283694 H\n0.093703 0.680961 0.216306 H\n0.406297 0.680961 0.716306 H\n0.906297 0.319039 0.783694 H\n0.186501 0.013467 0.849864 H\n0.686501 0.986533 0.650136 H\n0.064617 0.329347 0.105277 H\n0.564617 0.670653 0.394723 H\n0.313499 0.013467 0.349864 H\n0.813499 0.986533 0.150136 H\n0.141814 0.268964 0.401655 S\n0.641814 0.731036 0.098345 S\n0.858186 0.731036 0.598345 S\n0.358186 0.268964 0.901655 S\n0.386119 0.834481 0.665463 O\n0.113881 0.834481 0.165463 O\n0.888116 0.018658 0.173480 O\n0.388116 0.981342 0.326520 O\n0.111884 0.981342 0.826520 O\n0.611884 0.018658 0.673480 O\n0.067731 0.291412 0.007546 O\n0.886119 0.165519 0.834537 O\n0.932269 0.708588 0.992454 O\n0.432269 0.291412 0.507546 O\n0.678260 0.942940 0.126634 O\n0.178260 0.057060 0.373366 O\n0.321740 0.057060 0.873366 O\n0.821740 0.942940 0.626634 O\n0.573185 0.608760 0.225677 O\n0.073185 0.391240 0.274323 O\n0.426815 0.391240 0.774323 O\n0.926815 0.608760 0.725677 O\n0.578537 0.773911 0.958038 O\n0.078537 0.226089 0.541962 O\n0.421463 0.226089 0.041962 O\n0.921463 0.773911 0.458038 O\n0.567731 0.708588 0.492454 O\n0.236101 0.408499 0.411224 O\n0.263899 0.408499 0.911224 O\n0.763899 0.591501 0.588776 O\n0.613881 0.165519 0.334537 O\n0.736101 0.591501 0.088776 O\n",
"nsites": 62,
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"elements": [
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"H",
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],
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"density": 2.477076880012717,
"density_atomic": 0.08723806300706631,
"volume": 710.6989525315112,
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"formula_full": "Rb4 Co2 H24 S4 O28",
"formula_reduced": "Rb2CoH12(SO7)2",
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"energy": -352.67354987,
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"spacegroup": 14
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{
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"structure_string": "Dy1 Cd2\n1.0\n2.489371 -4.311717 0.000000\n2.489371 4.311717 0.000000\n0.000000 0.000000 3.454738\nDy Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
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{
"id": "mp-1201878",
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"structure_string": "Ba2 U4 P4 O38\n1.0\n16.003877 0.000000 0.000000\n0.000000 7.046348 0.000000\n0.000000 0.108717 7.052490\nBa U P O\n2 4 4 38\ndirect\n0.816500 0.206022 0.555667 Ba\n0.316500 0.793978 0.444333 Ba\n0.567694 0.529110 0.461688 U\n0.067694 0.470890 0.538312 U\n0.673816 0.037875 0.975897 U\n0.173816 0.962125 0.024103 U\n0.622298 0.540653 0.958490 P\n0.122298 0.459347 0.041510 P\n0.617450 0.045019 0.459804 P\n0.117450 0.954981 0.540196 P\n0.681168 0.484256 0.475773 O\n0.181168 0.515744 0.524227 O\n0.562155 0.024526 0.010299 O\n0.062155 0.975474 0.989701 O\n0.574346 0.850889 0.452195 O\n0.074346 0.149111 0.547805 O\n0.552428 0.207148 0.439145 O\n0.052428 0.792852 0.560855 O\n0.563666 0.540369 0.782651 O\n0.063666 0.459631 0.217349 O\n0.688046 0.062923 0.306017 O\n0.188046 0.937077 0.693983 O\n0.569974 0.544967 0.143392 O\n0.069974 0.455033 0.856608 O\n0.680253 0.718524 0.949255 O\n0.180253 0.281476 0.050745 O\n0.677574 0.359317 0.957360 O\n0.177574 0.640683 0.042640 O\n0.664345 0.066564 0.652398 O\n0.164345 0.933436 0.347602 O\n0.452227 0.563365 0.455616 O\n0.952227 0.436635 0.544384 O\n0.787348 0.056651 0.924276 O\n0.287348 0.943349 0.075724 O\n0.847275 0.707770 0.679186 O\n0.347275 0.292230 0.320814 O\n0.917874 0.959781 0.260697 O\n0.417874 0.040219 0.739303 O\n0.851256 0.386886 0.168007 O\n0.351256 0.613114 0.831993 O\n0.895099 0.815899 0.774157 O\n0.395099 0.184101 0.225843 O\n0.398832 0.621798 0.968848 O\n0.898832 0.378202 0.031152 O\n0.810053 0.783556 0.531861 O\n0.310053 0.216444 0.468139 O\n0.417624 0.199943 0.807507 O\n0.917624 0.800057 0.192493 O\n",
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"formula_full": "Ba2 U4 P4 O38",
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"energy": -351.61145324,
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{
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"structure_string": "Na3 Ca9 C6 O21 F9\n1.0\n3.404208 -5.896262 0.000000\n3.404208 5.896262 0.000000\n0.000000 0.000000 15.368605\nNa Ca C O F\n3 9 6 21 9\ndirect\n0.594895 0.663310 0.499117 Na\n0.068415 0.405105 0.165783 Na\n0.336690 0.931585 0.832450 Na\n0.973208 0.667643 0.660820 Ca\n0.694435 0.026792 0.327487 Ca\n0.332357 0.305565 0.994154 Ca\n0.703502 0.040633 0.007733 Ca\n0.337131 0.296498 0.674399 Ca\n0.959367 0.662869 0.341066 Ca\n0.718894 0.049264 0.662516 Ca\n0.330370 0.281106 0.329183 Ca\n0.950736 0.669630 0.995849 Ca\n0.899092 0.994988 0.824478 C\n0.095895 0.100908 0.491145 C\n0.005012 0.904105 0.157811 C\n0.766643 0.431190 0.826330 C\n0.664547 0.233357 0.492996 C\n0.568810 0.335453 0.159663 C\n0.330261 0.369629 0.841498 O\n0.039368 0.669739 0.508165 O\n0.630371 0.960632 0.174831 O\n0.971635 0.593497 0.837704 O\n0.621862 0.028365 0.504371 O\n0.406503 0.378138 0.171037 O\n0.017950 0.038096 0.896372 O\n0.020146 0.982050 0.563039 O\n0.961904 0.979854 0.229706 O\n0.696522 0.960228 0.829283 O\n0.263705 0.303478 0.495950 O\n0.039772 0.736295 0.162617 O\n0.641065 0.336679 0.895184 O\n0.695614 0.358935 0.561850 O\n0.663321 0.304386 0.228517 O\n0.685735 0.362473 0.749106 O\n0.676738 0.314265 0.415772 O\n0.637527 0.323262 0.082439 O\n0.001816 0.012726 0.416939 O\n0.010910 0.998184 0.083606 O\n0.987274 0.989090 0.750272 O\n0.600864 0.668703 0.645834 F\n0.067840 0.399136 0.312501 F\n0.331297 0.932160 0.979168 F\n0.611913 0.678096 0.998113 F\n0.066183 0.388087 0.664780 F\n0.321904 0.933817 0.331447 F\n0.601500 0.653728 0.350173 F\n0.052228 0.398500 0.016840 F\n0.346272 0.947772 0.683506 F\n",
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"formula_full": "Na3 Ca9 C6 O21 F9",
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{
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"elements": [
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],
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"formula_full": "Li2 Cr2 Si6 O16",
"formula_reduced": "LiCrSi3O8",
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{
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"structure_string": "Fe30 Ge6 P6\n1.0\n-3.383321 -5.860084 0.030113\n-3.344773 5.837828 -0.015056\n0.028255 0.048939 -12.458600\nFe Ge P\n30 6 6\ndirect\n0.997407 0.000000 0.550127 Fe\n0.011936 0.000000 0.047273 Fe\n0.364062 0.000000 0.285551 Fe\n0.632868 0.639135 0.280339 Fe\n0.993733 0.360865 0.280339 Fe\n0.633220 0.000000 0.791554 Fe\n0.382339 0.378422 0.795873 Fe\n0.003917 0.621578 0.795873 Fe\n0.679760 0.000000 0.174185 Fe\n0.319243 0.330306 0.169416 Fe\n0.988937 0.669694 0.169416 Fe\n0.328737 0.000000 0.679791 Fe\n0.675087 0.672990 0.679714 Fe\n0.002097 0.327010 0.679714 Fe\n0.719168 0.000000 0.382677 Fe\n0.279242 0.282943 0.382353 Fe\n0.996298 0.717057 0.382353 Fe\n0.281837 0.000000 0.891454 Fe\n0.738784 0.737850 0.884562 Fe\n0.000934 0.262150 0.884562 Fe\n0.662880 0.331068 0.392484 Fe\n0.331812 0.668932 0.392484 Fe\n0.323435 0.654799 0.913584 Fe\n0.668637 0.345201 0.913584 Fe\n0.357587 0.000000 0.089270 Fe\n0.635475 0.618478 0.069131 Fe\n0.016997 0.381522 0.069131 Fe\n0.648714 0.000000 0.589610 Fe\n0.346801 0.349750 0.591906 Fe\n0.997051 0.650250 0.591906 Fe\n0.003616 0.000000 0.247773 Ge\n0.006499 0.000000 0.749524 Ge\n0.339128 0.000000 0.485806 Ge\n0.654374 0.653842 0.483523 Ge\n0.000531 0.346158 0.483523 Ge\n0.664228 0.000000 0.985388 Ge\n0.327986 0.333962 0.982511 P\n0.994024 0.666038 0.982511 P\n0.661884 0.336756 0.207937 P\n0.325127 0.663244 0.207937 P\n0.335901 0.668191 0.723676 P\n0.667710 0.331809 0.723676 P\n",
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"elements": [
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],
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"density": 7.780188232030069,
"density_atomic": 0.08566889076435918,
"volume": 490.2596453072467,
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"formula_full": "Fe30 Ge6 P6",
"formula_reduced": "Fe5GeP",
"formula_anonymous": "ABC5",
"energy": -321.34832665,
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"updated_at": "2021-11-28T01:34:57.966000Z",
"spacegroup": 8
},
{
"id": "mp-1176120",
"created_at": "2022-09-04T14:40:58.380158Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.986365 0.000000 0.000000\n1.162689 7.704881 0.000000\n0.046588 0.151758 12.542851\nLi Mn Co O\n9 2 5 16\ndirect\n0.185411 0.627737 0.063985 Li\n0.942724 0.125916 0.312039 Li\n0.689462 0.621063 0.570322 Li\n0.816360 0.372954 0.933547 Li\n0.563933 0.874182 0.190816 Li\n0.308869 0.374986 0.439807 Li\n0.421802 0.132160 0.804105 Li\n0.071683 0.861640 0.686772 Li\n0.234218 0.507724 0.744554 Li\n0.009870 0.000793 0.001382 Mn\n0.637933 0.740485 0.870448 Mn\n0.738765 0.500080 0.251070 Co\n0.502855 0.000868 0.502003 Co\n0.363636 0.252810 0.124664 Co\n0.120373 0.750385 0.377327 Co\n0.872451 0.259015 0.628636 Co\n0.637810 0.817510 0.024445 O\n0.324082 0.319837 0.271627 O\n0.089919 0.816175 0.525193 O\n0.203008 0.583552 0.901754 O\n0.996487 0.073213 0.149886 O\n0.701820 0.567370 0.398653 O\n0.853749 0.298175 0.765953 O\n0.509817 0.069330 0.647372 O\n0.734399 0.431216 0.101312 O\n0.540214 0.936717 0.352863 O\n0.260801 0.419982 0.595342 O\n0.375917 0.186391 0.974106 O\n0.156867 0.684786 0.227524 O\n0.919367 0.183672 0.481147 O\n0.066113 0.915497 0.852779 O\n0.649285 0.693780 0.728564 O\n",
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],
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"density": 4.159902856835697,
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"volume": 288.60582065485266,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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},
{
"id": "mp-1174134",
"created_at": "2022-09-04T14:41:02.814599Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.133539 -0.127578 0.000183\n-1.765950 4.821566 -0.000014\n0.000290 -0.000063 5.714085\nLi Mn Co O\n5 2 1 8\ndirect\n0.500049 0.499825 0.005202 Li\n0.500000 0.000000 0.250000 Li\n0.499950 0.500175 0.494797 Li\n0.500000 0.000000 0.749999 Li\n0.999999 0.500000 0.250001 Li\n0.999961 0.999964 0.000188 Mn\n0.000041 0.000036 0.499811 Mn\n0.000000 0.500000 0.750000 Co\n0.210334 0.753777 0.987768 O\n0.236003 0.217684 0.249977 O\n0.210446 0.753807 0.512187 O\n0.236562 0.224469 0.750008 O\n0.789553 0.246194 0.987813 O\n0.763997 0.782316 0.250025 O\n0.789667 0.246222 0.512231 O\n0.763438 0.775531 0.749991 O\n",
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],
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"density": 3.9279372452526067,
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"formula_full": "Li5 Mn2 Co1 O8",
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]
}