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{
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{
"id": "mp-1182671",
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"structure_string": "Fe16 H20 O34\n1.0\n6.137368 0.000000 0.000000\n-0.327786 10.543275 0.000000\n-0.214390 -0.647618 10.699646\nFe H O\n16 20 34\ndirect\n0.021712 0.323127 0.908498 Fe\n0.994055 0.160065 0.384184 Fe\n0.246340 0.838143 0.433669 Fe\n0.222454 0.713218 0.911968 Fe\n0.998890 0.665142 0.205634 Fe\n0.995534 0.866923 0.724559 Fe\n0.244962 0.172192 0.681336 Fe\n0.252604 0.356968 0.198821 Fe\n0.501406 0.324413 0.901388 Fe\n0.489915 0.146200 0.382049 Fe\n0.727422 0.831175 0.423285 Fe\n0.789647 0.860934 0.037171 Fe\n0.490396 0.679774 0.180947 Fe\n0.506346 0.872007 0.733178 Fe\n0.761486 0.175386 0.670398 Fe\n0.747584 0.332716 0.194249 Fe\n0.999717 0.382607 0.647492 H\n0.995176 0.421153 0.396617 H\n0.198728 0.873005 0.180826 H\n0.983625 0.655849 0.489124 H\n0.989689 0.994172 0.524050 H\n0.862103 0.689784 0.833257 H\n0.300736 0.501294 0.992733 H\n0.178940 0.087313 0.181932 H\n0.480183 0.373654 0.642582 H\n0.495962 0.016391 0.572574 H\n0.520586 0.404446 0.404550 H\n0.754236 0.523570 0.076460 H\n0.403374 0.619484 0.376363 H\n0.757834 0.112512 0.903777 H\n0.823774 0.510454 0.848279 H\n0.679296 0.081728 0.174866 H\n0.481383 0.013890 0.028072 H\n0.141902 0.968276 0.008414 H\n0.556457 0.600937 0.779820 H\n0.425456 0.645960 0.658339 H\n0.006060 0.314295 0.703696 O\n0.994573 0.052463 0.671657 O\n0.998983 0.353841 0.331481 O\n0.001411 0.318425 0.087238 O\n0.241661 0.803774 0.238536 O\n0.256867 0.548617 0.211647 O\n0.255840 0.882247 0.853097 O\n0.245388 0.829483 0.611674 O\n0.983603 0.698836 0.411422 O\n0.989210 0.966652 0.430928 O\n0.984001 0.669443 0.778387 O\n0.988899 0.708403 0.030909 O\n0.254788 0.204417 0.867143 O\n0.268133 0.463370 0.908409 O\n0.229219 0.151751 0.251714 O\n0.250458 0.193296 0.497698 O\n0.510418 0.310724 0.702506 O\n0.500549 0.050461 0.664345 O\n0.503975 0.347753 0.330438 O\n0.493584 0.320925 0.083373 O\n0.748569 0.788847 0.231007 O\n0.746270 0.533248 0.169492 O\n0.756815 0.888134 0.855149 O\n0.737492 0.828769 0.606693 O\n0.471193 0.692581 0.425350 O\n0.494689 0.962799 0.424524 O\n0.491250 0.706184 0.010345 O\n0.752823 0.195335 0.867093 O\n0.771156 0.448019 0.905733 O\n0.734173 0.149405 0.251162 O\n0.747895 0.197261 0.493975 O\n0.592435 0.993085 0.088463 O\n0.062136 0.968366 0.087437 O\n0.449820 0.658921 0.748987 O\n",
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"formula_full": "Fe16 H20 O34",
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{
"id": "mp-1222056",
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"structure_string": "Mn4 Fe2 Ag4 P6 O24\n1.0\n6.466203 6.157556 0.000000\n-6.466203 6.157556 0.000000\n0.000000 2.742354 6.004409\nMn Fe Ag P O\n4 2 4 6 24\ndirect\n0.266022 0.733978 0.500000 Mn\n0.731004 0.268996 0.000000 Mn\n0.373587 0.065973 0.613409 Mn\n0.934027 0.626413 0.386591 Mn\n0.619205 0.936033 0.881132 Fe\n0.063967 0.380795 0.118868 Fe\n0.499709 0.500040 0.251306 Ag\n0.499960 0.500291 0.748694 Ag\n0.992139 0.007861 0.500000 Ag\n0.011812 0.988188 0.000000 Ag\n0.652881 0.875311 0.376388 P\n0.124689 0.347119 0.623612 P\n0.347874 0.127606 0.121190 P\n0.872394 0.652126 0.878810 P\n0.716698 0.283302 0.500000 P\n0.286343 0.713657 0.000000 P\n0.605266 0.950855 0.567399 O\n0.049145 0.394734 0.432601 O\n0.405476 0.048025 0.935694 O\n0.951975 0.594524 0.064306 O\n0.318486 0.999087 0.350765 O\n0.000913 0.681514 0.649235 O\n0.660981 0.998428 0.145601 O\n0.001572 0.339019 0.854399 O\n0.258219 0.820861 0.787753 O\n0.179139 0.741781 0.212247 O\n0.737740 0.161813 0.715018 O\n0.838187 0.262260 0.284982 O\n0.266836 0.472106 0.573180 O\n0.527894 0.733164 0.426820 O\n0.733922 0.525523 0.920700 O\n0.474477 0.266078 0.079300 O\n0.165208 0.176517 0.647548 O\n0.823483 0.834792 0.352452 O\n0.811977 0.816257 0.876235 O\n0.183743 0.188023 0.123765 O\n0.551980 0.258426 0.477480 O\n0.741574 0.448020 0.522520 O\n0.462030 0.742534 0.996064 O\n0.257466 0.537970 0.003936 O\n",
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"formula_full": "Mn4 Fe2 Ag4 P6 O24",
"formula_reduced": "Mn2FeAg2(PO4)3",
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{
"id": "mp-754275",
"created_at": "2022-09-04T14:45:20.665797Z",
"structure_string": "Li4 Mn3 Co5 O16\n1.0\n2.861737 4.922853 0.000000\n-2.861737 4.922853 0.000000\n0.000000 0.029630 9.230998\nLi Mn Co O\n4 3 5 16\ndirect\n0.669667 0.669667 0.897742 Li\n0.006178 0.006178 0.999220 Li\n0.008727 0.008727 0.495203 Li\n0.332320 0.332320 0.394627 Li\n0.830288 0.830288 0.213287 Mn\n0.663069 0.173436 0.713564 Mn\n0.173436 0.663069 0.713564 Mn\n0.831220 0.338749 0.209575 Co\n0.665412 0.665412 0.481046 Co\n0.338749 0.831220 0.209575 Co\n0.173558 0.173558 0.714175 Co\n0.334515 0.334515 0.983702 Co\n0.834281 0.333964 0.599980 O\n0.520963 0.520963 0.336385 O\n0.666373 0.666373 0.106549 O\n0.000892 0.000892 0.307440 O\n0.003505 0.003505 0.810763 O\n0.333964 0.834281 0.599980 O\n0.956321 0.518593 0.339647 O\n0.518593 0.956321 0.339647 O\n0.167386 0.167386 0.105625 O\n0.838044 0.838044 0.599218 O\n0.479131 0.045007 0.842703 O\n0.045007 0.479131 0.842703 O\n0.337520 0.337520 0.606080 O\n0.669084 0.171673 0.101276 O\n0.482413 0.482413 0.842514 O\n0.171673 0.669084 0.101276 O\n",
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"formula_full": "Li4 Mn3 Co5 O16",
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},
{
"id": "mp-1176635",
"created_at": "2022-09-04T14:41:20.571863Z",
"structure_string": "Li2 Mn2 F6\n1.0\n1.514592 -4.830310 0.000000\n1.514592 4.830310 0.000000\n0.000000 0.000000 7.106968\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.745349 0.254651 0.250000 Mn\n0.254651 0.745349 0.750000 Mn\n0.643648 0.356352 0.566901 F\n0.912822 0.087178 0.750000 F\n0.643648 0.356352 0.933099 F\n0.356352 0.643648 0.433099 F\n0.356352 0.643648 0.066901 F\n0.087178 0.912822 0.250000 F\n",
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"formula_full": "Li2 Mn2 F6",
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"formula_anonymous": "ABC3",
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{
"id": "mp-753017",
"created_at": "2022-09-04T14:41:15.019562Z",
"structure_string": "Fe6 O6 F6\n1.0\n4.766247 0.000000 0.000000\n0.000000 4.763173 0.000000\n0.000000 0.007731 9.231024\nFe O F\n6 6 6\ndirect\n0.962343 0.287205 0.583387 Fe\n0.026615 0.221032 0.250663 Fe\n0.006600 0.202635 0.915839 Fe\n0.526615 0.778968 0.749337 Fe\n0.462343 0.712795 0.416613 Fe\n0.506600 0.797365 0.084161 Fe\n0.822912 0.055246 0.086584 O\n0.811786 0.068156 0.746084 O\n0.322912 0.944754 0.913416 O\n0.311786 0.931844 0.253916 O\n0.673560 0.570610 0.582702 O\n0.173560 0.429390 0.417298 O\n0.789457 0.049877 0.417001 F\n0.289457 0.950123 0.582999 F\n0.711619 0.557158 0.918643 F\n0.695110 0.543230 0.248654 F\n0.195110 0.456770 0.751346 F\n0.211619 0.442842 0.081357 F\n",
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{
"id": "mp-758722",
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n6.048453 0.000000 0.000000\n0.000000 4.713492 0.000000\n0.000000 0.224583 10.078158\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.478698 0.781092 Fe\n0.250000 0.521302 0.218908 Fe\n0.250000 0.948541 0.715408 Cu\n0.750000 0.051459 0.284592 Cu\n0.250000 0.419336 0.903073 P\n0.750000 0.920744 0.593060 P\n0.250000 0.079256 0.406940 P\n0.750000 0.580664 0.096927 P\n0.750000 0.707803 0.953566 O\n0.250000 0.749602 0.898421 O\n0.041462 0.293974 0.834965 O\n0.458538 0.293974 0.834965 O\n0.548430 0.775568 0.665645 O\n0.951570 0.775568 0.665645 O\n0.750000 0.244155 0.596316 O\n0.250000 0.193801 0.551537 O\n0.750000 0.806199 0.448463 O\n0.250000 0.755845 0.403684 O\n0.048430 0.224432 0.334355 O\n0.451570 0.224432 0.334355 O\n0.541462 0.706026 0.165035 O\n0.958538 0.706026 0.165035 O\n0.750000 0.250398 0.101579 O\n0.250000 0.292197 0.046434 O\n",
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"formula_full": "Li4 Fe2 Cu2 P4 O16",
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{
"id": "mp-1198984",
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"structure_string": "Fe6 P6 Pb2 O26\n1.0\n6.451659 0.000000 0.000000\n0.000000 7.706481 0.000000\n0.000000 1.769892 10.418546\nFe P Pb O\n6 6 2 26\ndirect\n0.250000 0.152680 0.697362 Fe\n0.750000 0.847320 0.302638 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.287973 0.057539 Fe\n0.250000 0.712027 0.942461 Fe\n0.250000 0.812238 0.616867 P\n0.750000 0.187762 0.383133 P\n0.750000 0.247507 0.737590 P\n0.250000 0.752493 0.262410 P\n0.250000 0.282970 0.979544 P\n0.750000 0.717030 0.020456 P\n0.250000 0.163574 0.299247 Pb\n0.750000 0.836426 0.700753 Pb\n0.057921 0.246938 0.070481 O\n0.557921 0.753062 0.929519 O\n0.942079 0.753062 0.929519 O\n0.442079 0.246938 0.070481 O\n0.053993 0.710034 0.587938 O\n0.553993 0.289966 0.412062 O\n0.946007 0.289966 0.412062 O\n0.446007 0.710034 0.587938 O\n0.750000 0.295600 0.872551 O\n0.250000 0.704400 0.127449 O\n0.938784 0.133812 0.711902 O\n0.438784 0.866188 0.288098 O\n0.061216 0.866188 0.288098 O\n0.561216 0.133812 0.711902 O\n0.250000 0.477007 0.910364 O\n0.750000 0.522993 0.089636 O\n0.250000 0.378901 0.587779 O\n0.750000 0.621099 0.412221 O\n0.750000 0.422236 0.635318 O\n0.250000 0.577764 0.364682 O\n0.250000 0.841964 0.759852 O\n0.750000 0.158036 0.240148 O\n0.250000 0.005683 0.545939 O\n0.750000 0.994317 0.454061 O\n0.250000 0.158254 0.881710 O\n0.750000 0.841746 0.118290 O\n",
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{
"id": "mp-1173981",
"created_at": "2022-09-04T14:42:43.379375Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.843304 0.000000 0.000000\n0.000000 5.279044 0.000000\n0.000000 1.031754 9.750110\nLi Mn Co O\n4 1 3 8\ndirect\n0.500000 0.752012 0.750464 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.247988 0.249536 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.243263 0.752641 Co\n0.000000 0.756737 0.247359 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.357514 0.865412 O\n0.000000 0.617694 0.615514 O\n0.500000 0.867118 0.359812 O\n0.000000 0.115618 0.116739 O\n0.500000 0.132882 0.640188 O\n0.000000 0.382306 0.384486 O\n0.500000 0.642486 0.134588 O\n0.000000 0.884382 0.883261 O\n",
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"formula_full": "Li4 Mn1 Co3 O8",
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{
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"formula_full": "Ca4 Fe2 Cl2 O6",
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{
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"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.980826 -0.076917 0.062302\n-0.105207 8.257076 0.102782\n3.678033 4.134566 6.272755\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.375200 0.191714 0.367559 Li\n0.865902 0.679208 0.061499 Li\n0.884687 0.928388 0.375193 Li\n0.878634 0.248794 0.811395 Li\n0.563887 0.860869 0.285025 Mn\n0.430008 0.135885 0.724760 Mn\n0.048180 0.356104 0.298787 V\n0.963674 0.651710 0.690625 V\n0.248654 0.049715 0.208342 P\n0.251080 0.464734 0.496450 P\n0.253812 0.751112 0.792355 P\n0.754324 0.249286 0.207092 P\n0.748196 0.530688 0.504544 P\n0.752896 0.957625 0.777378 P\n0.101338 0.845712 0.378544 O\n0.262531 0.133183 0.994696 O\n0.193748 0.185475 0.292841 O\n0.185580 0.491591 0.343787 O\n0.100151 0.466182 0.686462 O\n0.099012 0.774730 0.743066 O\n0.418667 0.033738 0.211006 O\n0.281481 0.263417 0.587697 O\n0.421938 0.627716 0.368280 O\n0.182391 0.537937 0.998628 O\n0.262224 0.893598 0.857218 O\n0.418122 0.786165 0.603197 O\n0.578719 0.209727 0.390070 O\n0.742877 0.114426 0.128952 O\n0.818600 0.466874 0.012386 O\n0.574982 0.372009 0.640350 O\n0.733884 0.739292 0.391841 O\n0.578007 0.972919 0.799207 O\n0.893079 0.203231 0.275037 O\n0.885712 0.516486 0.318863 O\n0.817335 0.507542 0.656495 O\n0.819837 0.831482 0.685808 O\n0.745784 0.870972 0.992517 O\n0.893791 0.168873 0.616655 O\n",
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"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
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{
"id": "mp-1177907",
"created_at": "2022-09-04T14:44:59.864569Z",
"structure_string": "Li2 Mn1 V4 Co1 O12\n1.0\n4.615775 5.188803 0.000000\n-4.615775 5.188803 0.000000\n0.000000 2.011567 5.399184\nLi Mn V Co O\n2 1 4 1 12\ndirect\n0.755131 0.244869 0.500000 Li\n0.247025 0.752975 0.000000 Li\n0.086432 0.913568 0.500000 Mn\n0.813711 0.603445 0.018690 V\n0.608789 0.795571 0.521519 V\n0.396555 0.186289 0.981310 V\n0.204429 0.391211 0.478481 V\n0.914923 0.085077 0.000000 Co\n0.983655 0.801820 0.900915 O\n0.891978 0.354156 0.090543 O\n0.788519 0.977201 0.403670 O\n0.634571 0.648179 0.810632 O\n0.645844 0.108022 0.909457 O\n0.633967 0.644500 0.312079 O\n0.351821 0.365429 0.189368 O\n0.371974 0.905801 0.574969 O\n0.355500 0.366033 0.687921 O\n0.198180 0.016345 0.099085 O\n0.094199 0.628026 0.425031 O\n0.022799 0.211481 0.596330 O\n",
"nsites": 20,
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],
"chemical_system": "Co-Li-Mn-O-V",
"density": 3.3612888502284575,
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"volume": 258.624662440533,
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"formula_full": "Li2 Mn1 V4 Co1 O12",
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{
"id": "mp-1182494",
"created_at": "2022-09-04T14:45:18.436342Z",
"structure_string": "Be2 Cu2 O10 F8\n1.0\n5.821508 -0.382325 -3.231814\n-2.657521 10.226853 -1.160351\n0.389898 0.197219 5.288809\nBe Cu O F\n2 2 10 8\ndirect\n0.979371 0.725261 0.589346 Be\n0.020629 0.274739 0.410654 Be\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.852629 0.048454 0.674134 O\n0.147371 0.951546 0.325866 O\n0.610922 0.867377 0.901746 O\n0.389078 0.132623 0.098254 O\n0.548357 0.540819 0.952229 O\n0.451642 0.459181 0.047771 O\n0.914967 0.454326 0.931825 O\n0.085033 0.545674 0.068175 O\n0.572806 0.876244 0.107559 O\n0.427194 0.123756 0.892441 O\n0.055738 0.866267 0.804292 F\n0.944262 0.133733 0.195708 F\n0.721878 0.652651 0.557374 F\n0.278122 0.347349 0.442626 F\n0.153433 0.651588 0.722790 F\n0.846567 0.348412 0.277210 F\n0.949126 0.751180 0.296227 F\n0.050874 0.248820 0.703773 F\n",
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"volume": 325.5850086862363,
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"formula_full": "Be2 Cu2 O10 F8",
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]
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