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{
"id": "mp-1273600",
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"structure_string": "Mg4 Mn2 W2 O12\n1.0\n5.269492 -0.000094 -0.008636\n-0.000096 5.391083 -0.000020\n0.012910 -0.000028 7.869032\nMg Mn W O\n4 2 2 12\ndirect\n0.004533 0.037678 0.272431 Mg\n0.495455 0.537664 0.227565 Mg\n0.995567 0.962270 0.727539 Mg\n0.504452 0.462283 0.772466 Mg\n0.999699 0.500167 0.499936 Mn\n0.499803 0.999946 0.000165 Mn\n0.500069 0.999964 0.499980 W\n0.000080 0.500008 0.999994 W\n0.652093 0.300010 0.404236 O\n0.847973 0.799947 0.095772 O\n0.347899 0.700036 0.595783 O\n0.152107 0.200107 0.904230 O\n0.181389 0.166031 0.545476 O\n0.318876 0.665884 0.954474 O\n0.818831 0.834106 0.454413 O\n0.681385 0.333948 0.045449 O\n0.129025 0.399753 0.226156 O\n0.370870 0.899807 0.273906 O\n0.629096 0.100198 0.726148 O\n0.870801 0.600193 0.773880 O\n",
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{
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"structure_string": "B72 O10\n1.0\n7.410532 0.000000 0.000000\n0.265197 7.405607 0.000000\n3.298593 0.420197 11.105835\nB O\n72 10\ndirect\n0.614015 0.938591 0.373894 B\n0.669360 0.167480 0.331405 B\n0.215452 0.165263 0.556229 B\n0.285874 0.283916 0.285897 B\n0.459850 0.433506 0.198147 B\n0.540150 0.566494 0.801853 B\n0.111751 0.434966 0.372361 B\n0.387763 0.664028 0.220660 B\n0.220813 0.496426 0.220077 B\n0.461042 0.799621 0.958887 B\n0.639757 0.930608 0.859200 B\n0.167190 0.664667 0.331188 B\n0.330640 0.832520 0.668595 B\n0.278981 0.940535 0.041148 B\n0.557408 0.165493 0.885712 B\n0.391724 0.999735 0.885719 B\n0.723494 0.675111 0.557077 B\n0.274819 0.997906 0.779172 B\n0.625310 0.301846 0.626387 B\n0.385985 0.061409 0.626106 B\n0.332868 0.167875 0.998545 B\n0.795917 0.799366 0.291819 B\n0.967149 0.941377 0.197976 B\n0.498258 0.325411 0.332570 B\n0.032851 0.058623 0.802024 B\n0.204083 0.200634 0.708181 B\n0.445182 0.442333 0.708075 B\n0.555356 0.505810 0.555378 B\n0.725181 0.002094 0.220828 B\n0.893302 0.169517 0.220270 B\n0.444644 0.494190 0.444622 B\n0.276506 0.324889 0.442923 B\n0.554818 0.557667 0.291925 B\n0.501742 0.674589 0.667430 B\n0.958795 0.298482 0.958979 B\n0.128338 0.438813 0.865663 B\n0.204968 0.557664 0.466568 B\n0.374690 0.698154 0.373613 B\n0.832810 0.335333 0.668812 B\n0.778036 0.438250 0.041032 B\n0.053872 0.667086 0.889197 B\n0.888259 0.501515 0.889208 B\n0.608276 0.000265 0.114281 B\n0.442592 0.834507 0.114288 B\n0.779187 0.503574 0.779923 B\n0.121505 0.796954 0.627341 B\n0.888249 0.565034 0.627639 B\n0.292089 0.937168 0.533356 B\n0.832394 0.667471 0.000278 B\n0.360243 0.069392 0.140800 B\n0.538958 0.200379 0.041113 B\n0.008468 0.835544 0.331827 B\n0.714126 0.716084 0.714103 B\n0.927156 0.928462 0.714090 B\n0.047617 0.998481 0.557949 B\n0.612237 0.335972 0.779340 B\n0.952383 0.001519 0.442051 B\n0.784548 0.834737 0.443771 B\n0.072844 0.071538 0.285910 B\n0.991532 0.164456 0.668173 B\n0.167606 0.332529 0.999722 B\n0.707911 0.062832 0.466644 B\n0.878495 0.203046 0.372659 B\n0.111741 0.498485 0.110792 B\n0.946128 0.332914 0.110803 B\n0.221964 0.561750 0.958968 B\n0.795032 0.442336 0.533432 B\n0.871662 0.561187 0.134337 B\n0.041205 0.701518 0.041021 B\n0.106698 0.830483 0.779730 B\n0.667132 0.832125 0.001455 B\n0.721019 0.059465 0.958852 B\n0.580879 0.377520 0.079785 O\n0.419121 0.622480 0.920215 O\n0.585422 0.123067 0.585775 O\n0.082396 0.879491 0.079603 O\n0.247004 0.379478 0.747202 O\n0.917604 0.120509 0.920397 O\n0.414578 0.876933 0.414225 O\n0.086452 0.619575 0.585245 O\n0.913548 0.380425 0.414755 O\n0.752996 0.620522 0.252798 O\n",
"nsites": 82,
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"elements": [
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"formula_full": "B72 O10",
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"spacegroup": 2
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{
"id": "mp-1187306",
"created_at": "2022-09-04T14:46:19.319779Z",
"structure_string": "Tb3 Tm1\n1.0\n5.005022 0.000000 0.000000\n0.000000 5.005022 0.000000\n0.000000 0.000000 5.005022\nTb Tm\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tm\n",
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"formula_full": "Tb3 Tm1",
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"updated_at": "2021-11-28T01:37:27.768000Z",
"spacegroup": 221
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{
"id": "mp-772600",
"created_at": "2022-09-04T14:46:19.298618Z",
"structure_string": "Cd4 Fe8 O16\n1.0\n3.034047 0.000000 0.000000\n0.000000 9.377851 0.000000\n0.000000 0.000000 10.867442\nCd Fe O\n4 8 16\ndirect\n0.750000 0.257244 0.156428 Cd\n0.750000 0.757244 0.343572 Cd\n0.250000 0.242756 0.656428 Cd\n0.250000 0.742756 0.843572 Cd\n0.250000 0.584229 0.103639 Fe\n0.750000 0.937317 0.113618 Fe\n0.750000 0.437317 0.386382 Fe\n0.250000 0.084229 0.396361 Fe\n0.750000 0.915771 0.603639 Fe\n0.250000 0.562683 0.613618 Fe\n0.250000 0.062683 0.886382 Fe\n0.750000 0.415771 0.896361 Fe\n0.250000 0.383266 0.025682 O\n0.250000 0.082101 0.071035 O\n0.250000 0.797269 0.161385 O\n0.750000 0.531296 0.215731 O\n0.750000 0.031296 0.284269 O\n0.250000 0.297269 0.338615 O\n0.250000 0.582101 0.428965 O\n0.250000 0.883266 0.474318 O\n0.750000 0.116734 0.525682 O\n0.750000 0.417899 0.571035 O\n0.750000 0.702731 0.661385 O\n0.250000 0.968704 0.715731 O\n0.250000 0.468704 0.784269 O\n0.750000 0.202731 0.838615 O\n0.750000 0.917899 0.928965 O\n0.750000 0.616734 0.974318 O\n",
"nsites": 28,
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"elements": [
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"density": 6.188669259601829,
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"formula_full": "Cd4 Fe8 O16",
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"energy": -194.6082097,
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},
{
"id": "mp-1213458",
"created_at": "2022-09-04T14:46:19.331605Z",
"structure_string": "Fe4 H16 Cl20 O4\n1.0\n0.000000 0.000000 -6.994502\n0.000000 -8.690848 0.000000\n-18.136039 0.000000 0.000000\nFe H Cl O\n4 16 20 4\ndirect\n0.715089 0.750000 0.939276 Fe\n0.284911 0.250000 0.060724 Fe\n0.215089 0.250000 0.560724 Fe\n0.784911 0.750000 0.439276 Fe\n0.660608 0.018481 0.643433 H\n0.339392 0.981519 0.356567 H\n0.160608 0.981519 0.856567 H\n0.339392 0.518481 0.356567 H\n0.839392 0.018481 0.143433 H\n0.660608 0.481519 0.643433 H\n0.839392 0.481519 0.143433 H\n0.160608 0.518481 0.856567 H\n0.570815 0.342630 0.972836 H\n0.429185 0.657370 0.027164 H\n0.070815 0.657370 0.527164 H\n0.429185 0.842630 0.027164 H\n0.929185 0.342630 0.472836 H\n0.570815 0.157370 0.972836 H\n0.929185 0.157370 0.472836 H\n0.070815 0.842630 0.527164 H\n0.787203 0.750000 0.738302 Cl\n0.212797 0.250000 0.261698 Cl\n0.287203 0.250000 0.761698 Cl\n0.712797 0.750000 0.238302 Cl\n0.989289 0.750000 0.995089 Cl\n0.010711 0.250000 0.004911 Cl\n0.489289 0.250000 0.504911 Cl\n0.510711 0.750000 0.495089 Cl\n0.502622 0.750000 0.741984 Cl\n0.497378 0.250000 0.258016 Cl\n0.002622 0.250000 0.758016 Cl\n0.997378 0.750000 0.241984 Cl\n0.668186 0.985975 0.893928 Cl\n0.331814 0.014025 0.106072 Cl\n0.168186 0.014025 0.606072 Cl\n0.331814 0.485975 0.106072 Cl\n0.831814 0.985975 0.393928 Cl\n0.668186 0.514025 0.893928 Cl\n0.831814 0.514025 0.393928 Cl\n0.168186 0.485975 0.606072 Cl\n0.483493 0.750000 0.003165 O\n0.516507 0.250000 0.996835 O\n0.983493 0.250000 0.496835 O\n0.016507 0.750000 0.503165 O\n",
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"formula_full": "Fe4 H16 Cl20 O4",
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{
"id": "mp-1022509",
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"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.879187 0.000000 0.000000\n0.000000 5.884911 0.000000\n0.000000 0.000000 11.372764\nMg Zr Ni\n12 2 2\ndirect\n0.500000 0.745998 0.931170 Mg\n0.500000 0.254002 0.931170 Mg\n0.000000 0.247348 0.582364 Mg\n0.000000 0.752652 0.582364 Mg\n0.000000 0.500000 0.834166 Mg\n0.000000 0.000000 0.804663 Mg\n0.500000 0.245998 0.431170 Mg\n0.500000 0.754002 0.431170 Mg\n0.000000 0.747348 0.082364 Mg\n0.000000 0.252652 0.082364 Mg\n0.000000 0.000000 0.334166 Mg\n0.000000 0.500000 0.304663 Mg\n0.500000 0.500000 0.682914 Zr\n0.500000 0.000000 0.182914 Zr\n0.500000 0.000000 0.651186 Ni\n0.500000 0.500000 0.151186 Ni\n",
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"volume": 326.5527831210168,
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"formula_full": "Mg12 Zr2 Ni2",
"formula_reduced": "Mg6ZrNi",
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{
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"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.294551 0.000004 3.634174\n2.090549 5.946593 3.647405\n-0.008136 0.010451 7.282443\nMg Cr Ga S\n2 2 2 8\ndirect\n0.874427 0.875578 0.875578 Mg\n0.125592 0.124418 0.124416 Mg\n0.500017 0.500011 -0.000028 Cr\n0.499992 -0.000043 0.500033 Cr\n0.500017 0.500011 0.499987 Ga\n-0.000022 0.500013 0.500044 Ga\n0.731358 0.740372 0.740371 S\n0.265696 0.255017 0.713605 S\n0.265697 0.713613 0.255005 S\n0.712136 0.259633 0.259621 S\n0.734305 0.286381 0.744993 S\n0.287863 0.740368 0.740384 S\n0.268593 0.259615 0.259626 S\n0.734334 0.745008 0.286367 S\n",
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{
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"structure_string": "Mn1 Cu3 Se4 O12\n1.0\n5.348257 0.000000 0.000000\n-0.135070 6.076568 0.000000\n-0.135257 -0.065363 7.552831\nMn Cu Se O\n1 3 4 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.498474 0.535690 0.253076 Se\n0.997830 0.040771 0.254570 Se\n0.501526 0.464310 0.746924 Se\n0.002170 0.959229 0.745430 Se\n0.166765 0.575081 0.247560 O\n0.326454 0.075481 0.255508 O\n0.833235 0.424919 0.752440 O\n0.673546 0.924519 0.744492 O\n0.608741 0.690297 0.078404 O\n0.897481 0.204450 0.428570 O\n0.398710 0.294679 0.571890 O\n0.108506 0.802988 0.926625 O\n0.391259 0.309703 0.921596 O\n0.102519 0.795550 0.571430 O\n0.601290 0.705321 0.428110 O\n0.891494 0.197012 0.073375 O\n",
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{
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