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{
"id": "mp-849792",
"created_at": "2022-09-04T14:47:24.694641Z",
"structure_string": "Mn11 Fe1 P12 O48\n1.0\n18.103403 0.000000 0.000000\n0.000000 4.929780 0.000000\n0.000000 0.019292 9.829600\nMn Fe P O\n11 1 12 48\ndirect\n0.000000 0.930132 0.284511 Mn\n0.666335 0.930136 0.284426 Mn\n0.333665 0.930136 0.284426 Mn\n0.667201 0.567697 0.783120 Mn\n0.332799 0.567697 0.783120 Mn\n0.000000 0.569941 0.784204 Mn\n0.166770 0.430435 0.215553 Mn\n0.833230 0.430435 0.215553 Mn\n0.500000 0.431443 0.215890 Mn\n0.167004 0.071035 0.714843 Mn\n0.832996 0.071035 0.714843 Mn\n0.500000 0.041737 0.724536 Fe\n0.166777 0.915044 0.400627 P\n0.833223 0.915044 0.400627 P\n0.500000 0.913371 0.400025 P\n0.166737 0.584831 0.900599 P\n0.833263 0.584831 0.900599 P\n0.500000 0.587060 0.903913 P\n0.000000 0.415470 0.099395 P\n0.666584 0.416114 0.099270 P\n0.333416 0.416114 0.099270 P\n0.000000 0.085332 0.598961 P\n0.665286 0.084999 0.599356 P\n0.334714 0.084999 0.599356 P\n0.166820 0.853672 0.554980 O\n0.833180 0.853672 0.554980 O\n0.500000 0.850768 0.552991 O\n0.233446 0.772532 0.329352 O\n0.099995 0.772312 0.329367 O\n0.900005 0.772312 0.329367 O\n0.766554 0.772532 0.329352 O\n0.566758 0.771823 0.327480 O\n0.433242 0.771823 0.327480 O\n0.000000 0.774413 0.618522 O\n0.666297 0.773205 0.618288 O\n0.333703 0.773205 0.618288 O\n0.000000 0.726219 0.118853 O\n0.333102 0.726633 0.118580 O\n0.666898 0.726633 0.118580 O\n0.233626 0.727914 0.828952 O\n0.100115 0.727881 0.828650 O\n0.766374 0.727914 0.828952 O\n0.565814 0.735598 0.829662 O\n0.899885 0.727881 0.828650 O\n0.434186 0.735598 0.829662 O\n0.166638 0.646190 0.054357 O\n0.833362 0.646190 0.054357 O\n0.500000 0.655622 0.056506 O\n0.000000 0.354303 0.945201 O\n0.665954 0.355175 0.944974 O\n0.334046 0.355175 0.944974 O\n0.066737 0.272436 0.170841 O\n0.933263 0.272436 0.170841 O\n0.733323 0.272625 0.170524 O\n0.400164 0.273122 0.170294 O\n0.266677 0.272625 0.170524 O\n0.599836 0.273122 0.170294 O\n0.166919 0.274204 0.880759 O\n0.833081 0.274204 0.880759 O\n0.500000 0.280622 0.882566 O\n0.166731 0.225945 0.381289 O\n0.500000 0.224025 0.380128 O\n0.833269 0.225945 0.381289 O\n0.066747 0.227918 0.670546 O\n0.933253 0.227918 0.670546 O\n0.732247 0.226763 0.671639 O\n0.267753 0.226763 0.671639 O\n0.401873 0.223621 0.670649 O\n0.598127 0.223621 0.670649 O\n0.000000 0.146898 0.444982 O\n0.666080 0.146463 0.445433 O\n0.333920 0.146463 0.445433 O\n",
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"volume": 877.2504571087557,
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"formula_full": "Mn11 Fe1 P12 O48",
"formula_reduced": "Mn11Fe(PO4)12",
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"energy": -586.4591063700001,
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{
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"created_at": "2022-09-04T14:47:24.701437Z",
"structure_string": "Li6 Ni6 P6 O24\n1.0\n5.024627 -6.758362 0.000000\n5.024627 6.758362 0.000000\n-4.065690 0.000000 7.375127\nLi Ni P O\n6 6 6 24\ndirect\n0.717119 0.124497 0.891415 Li\n0.610041 0.203041 0.432222 Li\n0.203041 0.432222 0.610041 Li\n0.891415 0.717119 0.124497 Li\n0.432222 0.610041 0.203041 Li\n0.124497 0.891415 0.717119 Li\n0.235614 0.068184 0.455374 Ni\n0.932746 0.542957 0.781088 Ni\n0.455374 0.235614 0.068184 Ni\n0.542957 0.781088 0.932746 Ni\n0.068184 0.455374 0.235614 Ni\n0.781088 0.932746 0.542957 Ni\n0.281979 0.877384 0.089996 P\n0.385783 0.792061 0.566823 P\n0.792061 0.566823 0.385783 P\n0.089996 0.281979 0.877384 P\n0.566823 0.385783 0.792061 P\n0.877384 0.089996 0.281979 P\n0.082439 0.743181 0.023861 O\n0.276671 0.912267 0.581466 O\n0.405874 0.772129 0.085408 O\n0.294457 0.976188 0.960815 O\n0.976188 0.960815 0.294457 O\n0.592209 0.914777 0.640312 O\n0.960815 0.294457 0.976188 O\n0.772129 0.085408 0.405874 O\n0.743181 0.023861 0.082439 O\n0.581466 0.276671 0.912267 O\n0.350848 0.023795 0.285480 O\n0.023861 0.082439 0.743181 O\n0.686333 0.357364 0.684619 O\n0.369408 0.312674 0.651514 O\n0.651514 0.369408 0.312674 O\n0.640312 0.592209 0.914777 O\n0.085408 0.405874 0.772129 O\n0.914777 0.640312 0.592209 O\n0.023795 0.285480 0.350848 O\n0.912267 0.581466 0.276671 O\n0.285480 0.350848 0.023795 O\n0.357364 0.684619 0.686333 O\n0.684619 0.686333 0.357364 O\n0.312674 0.651514 0.369408 O\n",
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"formula_full": "Li6 Ni6 P6 O24",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -294.92097221,
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},
{
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"created_at": "2022-09-04T14:47:24.707470Z",
"structure_string": "Mg1 Mn3 O6\n1.0\n-0.000017 -2.944713 0.000222\n-0.184924 0.001980 -5.342750\n7.558183 1.472014 0.463318\nMg Mn O\n1 3 6\ndirect\n0.995484 0.512872 0.993092 Mg\n0.997018 0.012533 0.995857 Mn\n0.661865 0.511842 0.325707 Mn\n0.329635 0.516869 0.661041 Mn\n0.875836 0.329611 0.753590 O\n0.115276 0.699111 0.232223 O\n0.545448 0.285202 0.092912 O\n0.446468 0.742290 0.894420 O\n0.779016 0.695845 0.559622 O\n0.212287 0.332714 0.426721 O\n",
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"elements": [
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"volume": 118.6593792554243,
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"formula_full": "Mg1 Mn3 O6",
"formula_reduced": "MgMn3O6",
"formula_anonymous": "AB3C6",
"energy": -79.01212436,
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{
"id": "mp-1215510",
"created_at": "2022-09-04T14:47:24.716945Z",
"structure_string": "Zr2 Al3 Co1\n1.0\n4.425450 -2.632672 0.000000\n4.425450 2.632672 0.000000\n2.859290 0.000000 4.282527\nZr Al Co\n2 3 1\ndirect\n0.628224 0.628224 0.628224 Zr\n0.371776 0.371776 0.371776 Zr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n",
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},
{
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"structure_string": "Ca4 Sn3 S10\n1.0\n5.023652 0.000000 0.000000\n0.000000 5.023652 0.000000\n-2.511826 -2.511826 16.557289\nCa Sn S\n4 3 10\ndirect\n0.434429 0.434429 0.868859 Ca\n0.565571 0.565571 0.131141 Ca\n0.307479 0.307479 0.614957 Ca\n0.692521 0.692521 0.385043 Ca\n0.000000 0.000000 0.000000 Sn\n0.153902 0.153902 0.307804 Sn\n0.846098 0.846098 0.692196 Sn\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.074818 0.074818 0.149635 S\n0.925182 0.925182 0.850365 S\n0.637475 0.137475 0.274950 S\n0.137475 0.637475 0.274950 S\n0.362525 0.862525 0.725050 S\n0.862525 0.362525 0.725050 S\n0.225471 0.225471 0.450941 S\n0.774529 0.774529 0.549059 S\n",
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{
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"structure_string": "Cr2 P4 W2\n1.0\n3.168592 0.000000 0.000000\n0.000000 5.520826 0.000000\n0.000000 0.000000 6.150448\nCr P W\n2 4 2\ndirect\n0.500000 0.488611 0.063736 Cr\n0.500000 0.988611 0.936264 Cr\n0.500000 0.320897 0.704653 P\n0.500000 0.820897 0.295347 P\n0.000000 0.684755 0.832789 P\n0.000000 0.184755 0.167211 P\n0.000000 0.505738 0.444801 W\n0.000000 0.005738 0.555199 W\n",
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{
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"created_at": "2022-09-04T14:47:24.881325Z",
"structure_string": "Nd2 Mn3 Cu9 P7\n1.0\n4.761014 -8.246319 0.000000\n4.761014 8.246319 0.000000\n0.000000 0.000000 3.826614\nNd Mn Cu P\n2 3 9 7\ndirect\n0.333333 0.666667 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.752783 0.205005 0.500000 Mn\n0.452222 0.247217 0.500000 Mn\n0.794995 0.547778 0.500000 Mn\n0.713364 0.947737 0.000000 Cu\n0.234373 0.286636 0.000000 Cu\n0.052263 0.765627 0.000000 Cu\n0.944142 0.446264 0.000000 Cu\n0.502121 0.055858 0.000000 Cu\n0.553736 0.497879 0.000000 Cu\n0.090222 0.370257 0.500000 Cu\n0.280035 0.909778 0.500000 Cu\n0.629743 0.719965 0.500000 Cu\n0.950191 0.204419 0.000000 P\n0.254228 0.049809 0.000000 P\n0.795581 0.745772 0.000000 P\n0.076414 0.624109 0.500000 P\n0.547695 0.923586 0.500000 P\n0.375891 0.452305 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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"formula_full": "Nd2 Mn3 Cu9 P7",
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{
"id": "mp-1643648",
"created_at": "2022-09-04T14:47:24.716430Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.087079 0.020557 4.045197\n-4.652566 6.144750 0.728711\n-5.965629 -6.089174 5.053176\nLi Mn O\n14 10 24\ndirect\n0.328657 0.415117 0.079701 Li\n0.337907 0.918170 0.586892 Li\n0.179439 0.700332 0.050627 Li\n0.170620 0.194838 0.543562 Li\n0.486918 0.633337 0.615578 Li\n0.496351 0.138250 0.123480 Li\n0.848105 0.054748 0.719885 Li\n0.843678 0.547875 0.219581 Li\n0.823239 0.785550 0.446729 Li\n0.818489 0.278713 0.947097 Li\n0.172931 0.469368 0.798154 Li\n0.152276 0.947505 0.287123 Li\n0.514732 0.385685 0.379554 Li\n0.492940 0.863904 0.868125 Li\n0.333238 0.666777 0.333394 Mn\n0.333342 0.166591 0.833344 Mn\n0.005743 0.003700 0.005258 Mn\n0.011760 0.510315 0.506915 Mn\n0.654576 0.822919 0.159702 Mn\n0.660798 0.329513 0.661451 Mn\n0.003262 0.252337 0.250593 Mn\n0.010791 0.754839 0.750645 Mn\n0.663877 0.081197 0.416099 Mn\n0.655741 0.578301 0.915957 Mn\n0.749600 0.295788 0.310030 O\n0.784729 0.820440 0.833368 O\n0.917098 0.037505 0.356441 O\n0.882080 0.512825 0.833438 O\n0.087880 0.210954 0.898995 O\n0.090700 0.717112 0.397178 O\n0.575985 0.616434 0.269683 O\n0.578771 0.122158 0.767607 O\n0.423979 0.638753 0.973318 O\n0.455552 0.165508 0.495223 O\n0.242821 0.694648 0.693400 O\n0.211357 0.167861 0.171670 O\n0.756458 0.046044 0.059512 O\n0.754382 0.551921 0.564303 O\n0.910237 0.287258 0.607173 O\n0.912167 0.781399 0.102435 O\n0.104606 0.489489 0.172385 O\n0.107079 0.991609 0.673755 O\n0.562420 0.844074 0.494211 O\n0.559464 0.341527 0.992974 O\n0.413271 0.875788 0.227747 O\n0.414079 0.373652 0.723687 O\n0.253302 0.457936 0.438972 O\n0.252573 0.959430 0.943055 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
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"structure_string": "Pm2 Nd6\n1.0\n3.679468 -6.373025 0.000000\n3.679468 6.373025 0.000000\n0.000000 0.000000 6.058640\nPm Nd\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.833266 0.166734 0.750000 Nd\n0.333468 0.166734 0.750000 Nd\n0.833266 0.666532 0.750000 Nd\n0.166734 0.833266 0.250000 Nd\n0.666532 0.833266 0.250000 Nd\n0.166734 0.333468 0.250000 Nd\n",
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