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{
"id": "mp-14155",
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"structure_string": "Ho4 P20 O56\n1.0\n8.807435 0.000000 0.000000\n0.000000 9.142604 0.000000\n0.000000 0.000000 12.806902\nHo P O\n4 20 56\ndirect\n0.020704 0.056413 0.750000 Ho\n0.520704 0.443587 0.750000 Ho\n0.479296 0.556413 0.250000 Ho\n0.979296 0.943587 0.250000 Ho\n0.757006 0.227462 0.569902 P\n0.257006 0.272538 0.930098 P\n0.742994 0.727462 0.430098 P\n0.242994 0.772538 0.069902 P\n0.242994 0.772538 0.430098 P\n0.742994 0.727462 0.069902 P\n0.257006 0.272538 0.569902 P\n0.757006 0.227462 0.930098 P\n0.508924 0.204581 0.418163 P\n0.008924 0.295419 0.081837 P\n0.991076 0.704581 0.581837 P\n0.491076 0.795419 0.918163 P\n0.491076 0.795419 0.581837 P\n0.991076 0.704581 0.918163 P\n0.008924 0.295419 0.418163 P\n0.508924 0.204581 0.081837 P\n0.426902 0.004098 0.750000 P\n0.926902 0.495902 0.750000 P\n0.073098 0.504098 0.250000 P\n0.573098 0.995902 0.250000 P\n0.828938 0.105967 0.629056 O\n0.328938 0.394033 0.870944 O\n0.671062 0.605967 0.370944 O\n0.171062 0.894033 0.129056 O\n0.171062 0.894033 0.370944 O\n0.671062 0.605967 0.129056 O\n0.328938 0.394033 0.629056 O\n0.828938 0.105967 0.870944 O\n0.658041 0.339122 0.620287 O\n0.158041 0.160878 0.879713 O\n0.841959 0.839122 0.379713 O\n0.341959 0.660878 0.120287 O\n0.341959 0.660878 0.379713 O\n0.841959 0.839122 0.120287 O\n0.158041 0.160878 0.620287 O\n0.658041 0.339122 0.879713 O\n0.884880 0.318893 0.505262 O\n0.384880 0.181107 0.994738 O\n0.615120 0.818893 0.494738 O\n0.662874 0.156562 0.472820 O\n0.115120 0.681107 0.005262 O\n0.615120 0.818893 0.005262 O\n0.384880 0.181107 0.505262 O\n0.884880 0.318893 0.994738 O\n0.537749 0.837578 0.250000 O\n0.037749 0.662422 0.250000 O\n0.962251 0.337578 0.750000 O\n0.462251 0.162422 0.750000 O\n0.730202 0.058090 0.250000 O\n0.230202 0.441910 0.250000 O\n0.769798 0.558090 0.750000 O\n0.269798 0.941910 0.750000 O\n0.475872 0.068252 0.153332 O\n0.975872 0.431748 0.346668 O\n0.024128 0.568252 0.846668 O\n0.524128 0.931748 0.653332 O\n0.524128 0.931748 0.846668 O\n0.024128 0.568252 0.653332 O\n0.975872 0.431748 0.153332 O\n0.475872 0.068252 0.346668 O\n0.509033 0.347895 0.134884 O\n0.009033 0.152105 0.365116 O\n0.990967 0.847895 0.865116 O\n0.490967 0.652105 0.634884 O\n0.490967 0.652105 0.865116 O\n0.990967 0.847895 0.634884 O\n0.009033 0.152105 0.134884 O\n0.509033 0.347895 0.365116 O\n0.662874 0.156562 0.027180 O\n0.162874 0.343438 0.472820 O\n0.837126 0.656562 0.972820 O\n0.337126 0.843438 0.527180 O\n0.337126 0.843438 0.972820 O\n0.837126 0.656562 0.527180 O\n0.162874 0.343438 0.027180 O\n0.115120 0.681107 0.494738 O\n",
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],
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"formula_full": "Ho4 P20 O56",
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"spacegroup": 62
},
{
"id": "mp-1204779",
"created_at": "2022-09-04T14:41:51.922783Z",
"structure_string": "Al8 Bi28 Ru4 Br8 Cl32\n1.0\n14.763753 0.000000 0.000000\n0.000000 11.901421 0.000000\n0.000000 9.767079 15.324785\nAl Bi Ru Br Cl\n8 28 4 8 32\ndirect\n0.188685 0.469580 0.583488 Al\n0.311315 0.469580 0.083488 Al\n0.811315 0.530420 0.416512 Al\n0.688685 0.530420 0.916512 Al\n0.532660 0.802736 0.194450 Al\n0.967340 0.802736 0.694450 Al\n0.467340 0.197264 0.805550 Al\n0.032660 0.197264 0.305550 Al\n0.133891 0.104973 0.910224 Bi\n0.366109 0.104973 0.410224 Bi\n0.866109 0.895027 0.089776 Bi\n0.633891 0.895027 0.589776 Bi\n0.005018 0.830293 0.964428 Bi\n0.494982 0.830293 0.464428 Bi\n0.994982 0.169707 0.035572 Bi\n0.505018 0.169707 0.535572 Bi\n0.959871 0.151781 0.747067 Bi\n0.540129 0.151781 0.247067 Bi\n0.040129 0.848219 0.252933 Bi\n0.459871 0.848219 0.752933 Bi\n0.788206 0.012209 0.856703 Bi\n0.711794 0.012209 0.356703 Bi\n0.211794 0.987791 0.143297 Bi\n0.288206 0.987791 0.643297 Bi\n0.777470 0.222842 0.906324 Bi\n0.722530 0.222842 0.406324 Bi\n0.222530 0.777158 0.093676 Bi\n0.277470 0.777158 0.593676 Bi\n0.944200 0.367673 0.792162 Bi\n0.555800 0.367673 0.292162 Bi\n0.055800 0.632327 0.207838 Bi\n0.444200 0.632327 0.707838 Bi\n0.775303 0.315688 0.705947 Bi\n0.724697 0.315688 0.205947 Bi\n0.224697 0.684312 0.294053 Bi\n0.275303 0.684312 0.794053 Bi\n0.943281 0.081624 0.924933 Ru\n0.556719 0.081624 0.424933 Ru\n0.056719 0.918376 0.075067 Ru\n0.443281 0.918376 0.575067 Ru\n0.163783 0.917990 0.849129 Br\n0.336217 0.917990 0.349129 Br\n0.836217 0.082010 0.150871 Br\n0.663783 0.082010 0.650871 Br\n0.837492 0.688266 0.053980 Br\n0.662508 0.688266 0.553980 Br\n0.162508 0.311734 0.946020 Br\n0.337492 0.311734 0.446020 Br\n0.166501 0.445287 0.709386 Cl\n0.333499 0.445287 0.209386 Cl\n0.833499 0.554713 0.290614 Cl\n0.666501 0.554713 0.790614 Cl\n0.329433 0.520366 0.548640 Cl\n0.170567 0.520366 0.048640 Cl\n0.670567 0.479634 0.451360 Cl\n0.829433 0.479634 0.951360 Cl\n0.110660 0.639104 0.486949 Cl\n0.389340 0.639104 0.986949 Cl\n0.889340 0.360896 0.513051 Cl\n0.610660 0.360896 0.013051 Cl\n0.145519 0.291296 0.592039 Cl\n0.354481 0.291296 0.092039 Cl\n0.854481 0.708704 0.407961 Cl\n0.645519 0.708704 0.907961 Cl\n0.598358 0.725933 0.125155 Cl\n0.901642 0.725933 0.625155 Cl\n0.401642 0.274067 0.874845 Cl\n0.098358 0.274067 0.374845 Cl\n0.634588 0.856917 0.256085 Cl\n0.865412 0.856917 0.756085 Cl\n0.365412 0.143083 0.743915 Cl\n0.134588 0.143083 0.243915 Cl\n0.450308 0.974122 0.110784 Cl\n0.049692 0.974122 0.610784 Cl\n0.549692 0.025878 0.889216 Cl\n0.950308 0.025878 0.389216 Cl\n0.449707 0.647443 0.297827 Cl\n0.050293 0.647443 0.797827 Cl\n0.550293 0.352557 0.702173 Cl\n0.949707 0.352557 0.202173 Cl\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Al",
"Bi",
"Ru",
"Br",
"Cl"
],
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"density": 5.08470997324526,
"density_atomic": 0.029709819123811043,
"volume": 2692.7124553203257,
"volume_molar": 20.26986679018027,
"formula_full": "Al8 Bi28 Ru4 Br8 Cl32",
"formula_reduced": "Al2Bi7Ru(BrCl4)2",
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"spacegroup": 14
},
{
"id": "mp-768966",
"created_at": "2022-09-04T14:41:53.321867Z",
"structure_string": "Li40 B8 O32\n1.0\n8.592444 0.000000 0.000000\n0.000000 8.702936 0.000000\n0.000000 0.000000 8.945750\nLi B O\n40 8 32\ndirect\n0.407296 0.177196 0.129279 Li\n0.907296 0.177196 0.370721 Li\n0.569393 0.087236 0.596741 Li\n0.069393 0.087236 0.903259 Li\n0.365753 0.144456 0.858709 Li\n0.865753 0.144456 0.641291 Li\n0.185939 0.123661 0.409299 Li\n0.685939 0.123661 0.090701 Li\n0.140134 0.082832 0.653779 Li\n0.640134 0.082832 0.846221 Li\n0.140134 0.417168 0.153779 Li\n0.640134 0.417168 0.346221 Li\n0.185939 0.376339 0.909299 Li\n0.685939 0.376339 0.590701 Li\n0.365753 0.355544 0.358709 Li\n0.865753 0.355544 0.141291 Li\n0.069393 0.412764 0.403259 Li\n0.569393 0.412764 0.096741 Li\n0.907296 0.322804 0.870721 Li\n0.407296 0.322804 0.629279 Li\n0.092704 0.677196 0.129279 Li\n0.592704 0.677196 0.370721 Li\n0.930607 0.587236 0.596741 Li\n0.430607 0.587236 0.903259 Li\n0.634247 0.644456 0.641291 Li\n0.134247 0.644456 0.858709 Li\n0.314061 0.623661 0.409299 Li\n0.814061 0.623661 0.090701 Li\n0.359866 0.582832 0.653779 Li\n0.859866 0.582832 0.846221 Li\n0.359866 0.917168 0.153779 Li\n0.859866 0.917168 0.346221 Li\n0.314061 0.876339 0.909299 Li\n0.814061 0.876339 0.590701 Li\n0.634247 0.855544 0.141291 Li\n0.134247 0.855544 0.358709 Li\n0.930607 0.912764 0.096741 Li\n0.430607 0.912764 0.403259 Li\n0.092704 0.822804 0.629279 Li\n0.592704 0.822804 0.870721 Li\n0.133045 0.143776 0.142378 B\n0.633045 0.143776 0.357622 B\n0.133045 0.356224 0.642378 B\n0.633045 0.356224 0.857622 B\n0.366955 0.643776 0.142378 B\n0.866955 0.643776 0.357622 B\n0.366955 0.856224 0.642378 B\n0.866955 0.856224 0.857622 B\n0.038954 0.035391 0.242536 O\n0.538954 0.035391 0.257464 O\n0.240747 0.052664 0.034673 O\n0.740747 0.052664 0.465327 O\n0.228694 0.244720 0.241548 O\n0.728694 0.244720 0.258452 O\n0.533896 0.251241 0.956842 O\n0.033896 0.251241 0.543158 O\n0.033896 0.248759 0.043158 O\n0.533896 0.248759 0.456842 O\n0.228694 0.255280 0.741548 O\n0.728694 0.255280 0.758452 O\n0.240747 0.447336 0.534673 O\n0.740747 0.447336 0.965327 O\n0.538954 0.464609 0.757464 O\n0.038954 0.464609 0.742536 O\n0.461046 0.535391 0.242536 O\n0.961046 0.535391 0.257464 O\n0.259253 0.552664 0.034673 O\n0.759253 0.552664 0.465327 O\n0.271306 0.744720 0.241548 O\n0.771306 0.744720 0.258452 O\n0.466104 0.751241 0.543158 O\n0.966104 0.751241 0.956842 O\n0.966104 0.748759 0.456842 O\n0.466104 0.748759 0.043158 O\n0.271306 0.755280 0.741548 O\n0.771306 0.755280 0.758452 O\n0.259253 0.947336 0.534673 O\n0.759253 0.947336 0.965327 O\n0.461046 0.964609 0.742536 O\n0.961046 0.964609 0.757464 O\n",
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],
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"formula_full": "Li40 B8 O32",
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{
"id": "mp-3538",
"created_at": "2022-09-04T14:41:53.262303Z",
"structure_string": "Hg24 Te8 O48\n1.0\n-6.948270 6.948270 6.948270\n6.948270 -6.948270 6.948270\n6.948270 6.948270 -6.948270\nHg Te O\n24 8 48\ndirect\n0.172520 0.825219 0.747398 Hg\n0.922179 0.674781 0.847301 Hg\n0.327480 0.074878 0.652699 Hg\n0.425122 0.752602 0.577821 Hg\n0.752602 0.577821 0.425122 Hg\n0.747398 0.172520 0.825219 Hg\n0.674781 0.847301 0.922179 Hg\n0.652699 0.327480 0.074878 Hg\n0.825219 0.747398 0.172520 Hg\n0.847301 0.922179 0.674781 Hg\n0.074878 0.652699 0.327480 Hg\n0.577821 0.425122 0.752602 Hg\n0.827480 0.174781 0.252602 Hg\n0.077821 0.325219 0.152699 Hg\n0.672520 0.925122 0.347301 Hg\n0.574878 0.247398 0.422179 Hg\n0.247398 0.422179 0.574878 Hg\n0.252602 0.827480 0.174781 Hg\n0.325219 0.152699 0.077821 Hg\n0.347301 0.672520 0.925122 Hg\n0.174781 0.252602 0.827480 Hg\n0.152699 0.077821 0.325219 Hg\n0.925122 0.347301 0.672520 Hg\n0.422179 0.574878 0.247398 Hg\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.496389 0.855574 0.856122 O\n0.000547 0.644426 0.140814 O\n0.003611 0.859733 0.359186 O\n0.640267 0.643878 0.499453 O\n0.643878 0.499453 0.640267 O\n0.856122 0.496389 0.855574 O\n0.644426 0.140814 0.000547 O\n0.359186 0.003611 0.859733 O\n0.855574 0.856122 0.496389 O\n0.140814 0.000547 0.644426 O\n0.859733 0.359186 0.003611 O\n0.499453 0.640267 0.643878 O\n0.503611 0.144426 0.143878 O\n0.999453 0.355574 0.859186 O\n0.996389 0.140267 0.640814 O\n0.359733 0.356122 0.500547 O\n0.356122 0.500547 0.359733 O\n0.143878 0.503611 0.144426 O\n0.355574 0.859186 0.999453 O\n0.501834 0.645526 0.140347 O\n0.640814 0.996389 0.140267 O\n0.859186 0.999453 0.355574 O\n0.140267 0.640814 0.996389 O\n0.500547 0.359733 0.356122 O\n0.140347 0.501834 0.645526 O\n0.143693 0.998166 0.138513 O\n0.359653 0.005180 0.361487 O\n0.494820 0.854474 0.356307 O\n0.854474 0.356307 0.494820 O\n0.645526 0.140347 0.501834 O\n0.998166 0.138513 0.143693 O\n0.361487 0.359653 0.005180 O\n0.643693 0.505180 0.145526 O\n0.994820 0.638513 0.640347 O\n0.861487 0.856307 0.001834 O\n0.498166 0.354474 0.859653 O\n0.638513 0.640347 0.994820 O\n0.001834 0.861487 0.856307 O\n0.354474 0.859653 0.498166 O\n0.145526 0.643693 0.505180 O\n0.505180 0.145526 0.643693 O\n0.640347 0.994820 0.638513 O\n0.856307 0.001834 0.861487 O\n0.859653 0.498166 0.354474 O\n0.356307 0.494820 0.854474 O\n0.005180 0.361487 0.359653 O\n0.138513 0.143693 0.998166 O\n0.144426 0.143878 0.503611 O\n",
"nsites": 80,
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"elements": [
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"density": 8.171387759895662,
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"volume": 1341.806989687149,
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"formula_full": "Hg24 Te8 O48",
"formula_reduced": "Hg3TeO6",
"formula_anonymous": "AB3C6",
"energy": -351.83079856,
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{
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{
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}