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{
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"structure_string": "Li6 Ti2 Fe6 O16\n1.0\n-0.000011 3.116863 -5.101811\n3.531428 4.156131 2.539117\n6.913547 -4.185576 -2.557083\nLi Ti Fe O\n6 2 6 16\ndirect\n0.249998 0.750011 0.749986 Li\n0.750000 0.250012 0.249986 Li\n0.499964 0.000001 0.500000 Li\n0.999965 0.500001 0.000000 Li\n0.249999 0.249990 0.250014 Li\n0.750000 0.749990 0.750014 Li\n0.000146 0.999999 0.000002 Ti\n0.500144 0.500000 0.500002 Ti\n0.750034 0.250030 0.750026 Fe\n0.500029 0.000001 0.999999 Fe\n0.750035 0.749970 0.249975 Fe\n0.250032 0.750029 0.250027 Fe\n0.000030 0.500000 0.499999 Fe\n0.250033 0.249967 0.749972 Fe\n0.999759 0.517587 0.258656 O\n0.499757 0.017586 0.758653 O\n0.499760 0.982415 0.241347 O\n0.999763 0.482414 0.741344 O\n0.260000 0.274698 0.507408 O\n0.760001 0.774698 0.007408 O\n0.500077 0.514986 0.267490 O\n0.000080 0.014987 0.767489 O\n0.240062 0.774880 0.007540 O\n0.740062 0.274881 0.507537 O\n0.240058 0.225129 0.992464 O\n0.740059 0.725127 0.492466 O\n0.000078 0.985012 0.232510 O\n0.500075 0.485012 0.732509 O\n0.259998 0.725294 0.492587 O\n0.759999 0.225295 0.992587 O\n",
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{
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"structure_string": "Fe6 P6 O24\n1.0\n3.750760 -6.496507 0.000000\n3.750760 6.496507 0.000000\n0.000000 0.000000 9.381683\nFe P O\n6 6 24\ndirect\n0.445117 0.384874 0.527333 Fe\n0.060244 0.615126 0.027333 Fe\n0.615126 0.060244 0.527333 Fe\n0.554883 0.939756 0.027333 Fe\n0.939756 0.554883 0.527333 Fe\n0.384874 0.445117 0.027333 Fe\n0.666667 0.333333 0.825607 P\n0.333333 0.666667 0.325607 P\n0.666667 0.333333 0.217297 P\n0.333333 0.666667 0.717297 P\n0.000000 0.000000 0.476964 P\n0.000000 0.000000 0.976964 P\n0.224817 0.119963 0.543367 O\n0.104854 0.880037 0.043367 O\n0.478033 0.344959 0.874124 O\n0.133074 0.655041 0.374124 O\n0.111552 0.528330 0.666423 O\n0.583222 0.471670 0.166423 O\n0.416778 0.888448 0.666423 O\n0.528330 0.111552 0.166423 O\n0.666667 0.333333 0.390661 O\n0.000000 0.000000 0.319368 O\n0.333333 0.666667 0.890661 O\n0.666667 0.333333 0.652480 O\n0.333333 0.666667 0.152480 O\n0.895146 0.775183 0.543367 O\n0.119963 0.224817 0.043367 O\n0.655041 0.133074 0.874124 O\n0.521967 0.866926 0.374124 O\n0.866926 0.521967 0.874124 O\n0.344959 0.478033 0.374124 O\n0.471670 0.583222 0.666423 O\n0.888448 0.416778 0.166423 O\n0.880037 0.104854 0.543367 O\n0.775183 0.895146 0.043367 O\n0.000000 0.000000 0.819368 O\n",
"nsites": 36,
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"formula_full": "Fe6 P6 O24",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
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{
"id": "mp-3891",
"created_at": "2022-09-04T14:42:45.033075Z",
"structure_string": "Eu2 Tl4 Pd2\n1.0\n2.175829 -5.558028 0.000000\n2.175829 5.558028 0.000000\n0.000000 0.000000 8.560562\nEu Tl Pd\n2 4 2\ndirect\n0.565693 0.434307 0.250000 Eu\n0.434307 0.565693 0.750000 Eu\n0.143215 0.856785 0.548920 Tl\n0.856785 0.143215 0.048920 Tl\n0.856785 0.143215 0.451080 Tl\n0.143215 0.856785 0.951080 Tl\n0.277834 0.722166 0.250000 Pd\n0.722166 0.277834 0.750000 Pd\n",
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{
"id": "mp-567609",
"created_at": "2022-09-04T14:42:45.036223Z",
"structure_string": "Al2 Sn4 P2 H48 C16\n1.0\n9.703173 0.000000 0.000000\n4.238715 9.085887 0.000000\n1.381242 1.924654 9.963968\nAl Sn P H C\n2 4 2 48 16\ndirect\n0.016886 0.637900 0.068689 Al\n0.983114 0.362100 0.931311 Al\n0.165342 0.657722 0.667721 Sn\n0.711085 0.812481 0.762557 Sn\n0.288915 0.187519 0.237443 Sn\n0.834658 0.342278 0.332279 Sn\n0.969030 0.618017 0.844794 P\n0.030970 0.381983 0.155206 P\n0.186268 0.685374 0.394703 H\n0.254673 0.216598 0.504200 H\n0.257037 0.889247 0.597844 H\n0.660234 0.663152 0.592300 H\n0.688121 0.444969 0.975795 H\n0.574783 0.116093 0.123457 H\n0.426622 0.468885 0.802805 H\n0.384913 0.370371 0.699024 H\n0.265757 0.944819 0.175992 H\n0.742963 0.110753 0.402156 H\n0.750462 0.367178 0.828396 H\n0.469432 0.499416 0.626269 H\n0.201519 0.955719 0.346648 H\n0.175647 0.094223 0.910230 H\n0.533012 0.687092 0.928328 H\n0.144608 0.211111 0.749385 H\n0.904101 0.439349 0.535638 H\n0.425217 0.883907 0.876543 H\n0.061513 0.961750 0.655132 H\n0.989964 0.758613 0.446361 H\n0.813732 0.314626 0.605297 H\n0.311879 0.555031 0.024205 H\n0.745327 0.783402 0.495800 H\n0.217597 0.751758 0.012094 H\n0.207228 0.865558 0.773498 H\n0.555971 0.817573 0.007481 H\n0.400636 0.881335 0.303021 H\n0.938487 0.038250 0.344868 H\n0.573378 0.531115 0.197195 H\n0.734243 0.055181 0.824008 H\n0.792772 0.134442 0.226502 H\n0.782403 0.248242 0.987906 H\n0.444029 0.182427 0.992519 H\n0.730846 0.782684 0.142460 H\n0.269154 0.217316 0.857540 H\n0.095899 0.560651 0.464362 H\n0.466988 0.312908 0.071672 H\n0.339766 0.336848 0.407700 H\n0.548168 0.859646 0.546126 H\n0.798481 0.044281 0.653352 H\n0.824353 0.905777 0.089770 H\n0.249538 0.632822 0.171604 H\n0.010036 0.241387 0.553639 H\n0.599364 0.118665 0.696979 H\n0.855392 0.788889 0.250615 H\n0.451832 0.140354 0.453874 H\n0.530568 0.500584 0.373731 H\n0.615087 0.629629 0.300976 H\n0.464540 0.202122 0.087619 C\n0.161288 0.206970 0.854731 C\n0.101074 0.666384 0.469844 C\n0.611635 0.523128 0.295661 C\n0.838712 0.793030 0.145269 C\n0.173485 0.869317 0.674357 C\n0.826515 0.130683 0.325643 C\n0.288549 0.965838 0.269701 C\n0.898926 0.333616 0.530156 C\n0.711451 0.034162 0.730299 C\n0.218844 0.643722 0.068827 C\n0.338771 0.225359 0.423543 C\n0.388365 0.476872 0.704339 C\n0.781156 0.356278 0.931173 C\n0.661229 0.774641 0.576457 C\n0.535460 0.797878 0.912381 C\n",
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"formula_full": "Al2 Sn4 P2 H48 C16",
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"energy": -353.76801899,
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{
"id": "mp-1519713",
"created_at": "2022-09-04T14:42:45.256310Z",
"structure_string": "K4 Sr4 Pr4 W4 O24\n1.0\n8.526833 0.000000 0.000000\n0.000000 8.545091 0.000000\n0.000000 0.000000 8.526521\nK Sr Pr W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024398 0.219751 0.275000 O\n0.975602 0.780249 0.275000 O\n0.975602 0.219751 0.725000 O\n0.024398 0.780249 0.725000 O\n0.277405 0.023445 0.209088 O\n0.277405 0.976555 0.790912 O\n0.722595 0.976555 0.209088 O\n0.722595 0.023445 0.790912 O\n0.218199 0.270038 0.024595 O\n0.781801 0.270038 0.975405 O\n0.218199 0.729962 0.975405 O\n0.781801 0.729962 0.024595 O\n0.475602 0.280249 0.225000 O\n0.524398 0.719751 0.225000 O\n0.524398 0.280249 0.775000 O\n0.475602 0.719751 0.775000 O\n0.222595 0.476555 0.290912 O\n0.222595 0.523445 0.709088 O\n0.777405 0.523445 0.290912 O\n0.777405 0.476555 0.709088 O\n0.281801 0.229962 0.475405 O\n0.718199 0.229962 0.524595 O\n0.281801 0.770038 0.524595 O\n0.718199 0.770038 0.475405 O\n",
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{
"id": "mp-1037533",
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"structure_string": "Mg30 Zn1 Ni1 O32\n1.0\n8.514212 0.000000 0.000000\n0.000000 8.514212 0.000000\n0.000000 0.000000 8.516569\nMg Zn Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249329 0.250457 Mg\n0.000000 0.249329 0.749543 Mg\n0.000000 0.750671 0.250457 Mg\n0.000000 0.750671 0.749543 Mg\n0.500000 0.249834 0.250046 Mg\n0.500000 0.249834 0.749954 Mg\n0.500000 0.750166 0.250046 Mg\n0.500000 0.750166 0.749954 Mg\n0.249329 0.000000 0.250457 Mg\n0.249329 0.000000 0.749543 Mg\n0.249834 0.500000 0.250046 Mg\n0.249834 0.500000 0.749954 Mg\n0.750671 0.000000 0.250457 Mg\n0.750671 0.000000 0.749543 Mg\n0.750166 0.500000 0.250046 Mg\n0.750166 0.500000 0.749954 Mg\n0.249805 0.249805 0.000000 Mg\n0.249397 0.249397 0.500000 Mg\n0.249805 0.750195 0.000000 Mg\n0.249397 0.750603 0.500000 Mg\n0.750195 0.249805 0.000000 Mg\n0.750603 0.249397 0.500000 Mg\n0.750195 0.750195 0.000000 Mg\n0.750603 0.750603 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Ni\n0.252915 0.000000 0.000000 O\n0.251040 0.000000 0.500000 O\n0.250097 0.500000 0.000000 O\n0.249833 0.500000 0.500000 O\n0.747085 0.000000 0.000000 O\n0.748960 0.000000 0.500000 O\n0.749903 0.500000 0.000000 O\n0.750167 0.500000 0.500000 O\n0.249628 0.249628 0.250006 O\n0.249628 0.249628 0.749994 O\n0.249628 0.750372 0.250006 O\n0.249628 0.750372 0.749994 O\n0.750372 0.249628 0.250006 O\n0.750372 0.249628 0.749994 O\n0.750372 0.750372 0.250006 O\n0.750372 0.750372 0.749994 O\n0.000000 0.000000 0.252274 O\n0.000000 0.000000 0.747726 O\n0.000000 0.500000 0.250286 O\n0.000000 0.500000 0.749714 O\n0.500000 0.000000 0.250286 O\n0.500000 0.000000 0.749714 O\n0.500000 0.500000 0.250023 O\n0.500000 0.500000 0.749977 O\n0.000000 0.252915 0.000000 O\n0.000000 0.251040 0.500000 O\n0.000000 0.747085 0.000000 O\n0.000000 0.748960 0.500000 O\n0.500000 0.250097 0.000000 O\n0.500000 0.249833 0.500000 O\n0.500000 0.749903 0.000000 O\n0.500000 0.750167 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:42:45.260321Z",
"structure_string": "Ta2 Te4 Br12\n1.0\n7.667913 0.000000 0.000000\n1.662434 7.578192 0.000000\n2.819742 1.558311 13.105925\nTa Te Br\n2 4 12\ndirect\n0.798561 0.342484 0.805171 Ta\n0.201439 0.657516 0.194829 Ta\n0.271568 0.159593 0.540925 Te\n0.728432 0.840407 0.459075 Te\n0.433595 0.825445 0.613545 Te\n0.566405 0.174555 0.386455 Te\n0.903387 0.247279 0.968462 Br\n0.096613 0.752721 0.031538 Br\n0.973818 0.046940 0.728772 Br\n0.026182 0.953060 0.271228 Br\n0.080793 0.470814 0.726670 Br\n0.919207 0.529186 0.273330 Br\n0.300634 0.563243 0.377954 Br\n0.699366 0.436757 0.622046 Br\n0.466518 0.809500 0.143525 Br\n0.533482 0.190500 0.856475 Br\n0.375064 0.367053 0.145440 Br\n0.624936 0.632947 0.854560 Br\n",
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{
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{
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