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{
"id": "mp-686175",
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"structure_string": "Si4 Bi60 O100\n1.0\n15.372633 -7.245835 0.000000\n15.372633 7.245835 0.000000\n11.957334 0.000000 12.076511\nSi Bi O\n4 60 100\ndirect\n0.799669 0.799669 0.799669 Si\n0.600152 0.600152 0.600152 Si\n0.400011 0.400011 0.400011 Si\n0.200278 0.200278 0.200278 Si\n0.911527 0.719621 0.575024 Bi\n0.970271 0.798954 0.282894 Bi\n0.815533 0.511984 0.677259 Bi\n0.893903 0.560646 0.395477 Bi\n0.921074 0.787056 0.099409 Bi\n0.811557 0.311029 0.616728 Bi\n0.995997 0.496532 0.159500 Bi\n0.712758 0.519267 0.377982 Bi\n0.872668 0.015951 0.712794 Bi\n0.916107 0.213965 0.406838 Bi\n0.757307 0.599265 0.091768 Bi\n0.978492 0.311511 0.116367 Bi\n0.616624 0.314202 0.474428 Bi\n0.816421 0.009539 0.509573 Bi\n0.691344 0.360024 0.200544 Bi\n0.719621 0.575024 0.911527 Bi\n0.905932 0.077741 0.210996 Bi\n0.605336 0.113970 0.417581 Bi\n0.798954 0.282894 0.970271 Bi\n0.509637 0.321707 0.177962 Bi\n0.677259 0.815533 0.511984 Bi\n0.718558 0.024174 0.202468 Bi\n0.560646 0.395477 0.893903 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O\n0.287340 0.475524 0.474748 O\n0.055448 0.669312 0.431417 O\n0.033590 0.650037 0.272147 O\n0.158321 0.277328 0.515202 O\n0.068277 0.446944 0.327348 O\n0.087184 0.273761 0.276715 O\n",
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"density": 8.796086501160554,
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"volume": 2690.3462411534233,
"volume_molar": 9.879051071562694,
"formula_full": "Si4 Bi60 O100",
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"formula_anonymous": "AB15C25",
"energy": -1032.74971315,
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"updated_at": "2021-11-28T01:35:03.849000Z",
"spacegroup": 146
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{
"id": "mp-720657",
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"structure_string": "Na7 Li4 Yb5 C12 O37\n1.0\n5.094863 8.943054 0.000000\n-5.094863 8.943054 0.000000\n0.000000 5.810796 8.560945\nNa Li Yb C O\n7 4 5 12 37\ndirect\n0.883128 0.363092 0.881259 Na\n0.363092 0.883128 0.881259 Na\n0.365207 0.365207 0.891957 Na\n0.887647 0.887647 0.363213 Na\n0.119083 0.119083 0.626399 Na\n0.124080 0.628866 0.122947 Na\n0.628866 0.124080 0.122947 Na\n0.999395 0.999395 0.998814 Li\n0.003661 0.499627 0.997756 Li\n0.499627 0.003661 0.997756 Li\n0.371143 0.371143 0.356586 Li\n0.637652 0.121776 0.614530 Yb\n0.121776 0.637652 0.614530 Yb\n0.882227 0.366272 0.367938 Yb\n0.366272 0.882227 0.367938 Yb\n0.621554 0.621554 0.127590 Yb\n0.774648 0.774648 0.786252 C\n0.482714 0.482714 0.064635 C\n0.769126 0.172415 0.772932 C\n0.483055 0.059515 0.484004 C\n0.172415 0.769126 0.772932 C\n0.210875 0.210875 0.867386 C\n0.471667 0.471667 0.477882 C\n0.772814 0.772814 0.162547 C\n0.864845 0.215119 0.212866 C\n0.215119 0.864845 0.212866 C\n0.059515 0.483055 0.484004 C\n0.209858 0.209858 0.213156 C\n0.630277 0.850475 0.859561 O\n0.850475 0.630277 0.859561 O\n0.843027 0.843027 0.641339 O\n0.845494 0.161816 0.847129 O\n0.161816 0.845494 0.847129 O\n0.631367 0.154252 0.844252 O\n0.154252 0.631367 0.844252 O\n0.826118 0.200471 0.622402 O\n0.200471 0.826118 0.622402 O\n0.138066 0.356280 0.866703 O\n0.356280 0.138066 0.866703 O\n0.633407 0.633407 0.466875 O\n0.846630 0.846630 0.154009 O\n0.138914 0.138914 0.868266 O\n0.401119 0.401119 0.617503 O\n0.841974 0.623525 0.166118 O\n0.623525 0.841974 0.166118 O\n0.396256 0.615010 0.402982 O\n0.615010 0.396256 0.402982 O\n0.864175 0.145194 0.355740 O\n0.145194 0.864175 0.355740 O\n0.061203 0.416100 0.625493 O\n0.416100 0.061203 0.625493 O\n0.361857 0.860096 0.145656 O\n0.860096 0.361857 0.145656 O\n0.619353 0.077924 0.407119 O\n0.077924 0.619353 0.407119 O\n0.411237 0.053533 0.415111 O\n0.053533 0.411237 0.415111 O\n0.142301 0.871749 0.137708 O\n0.871749 0.142301 0.137708 O\n0.629124 0.413227 0.060915 O\n0.413227 0.629124 0.060915 O\n0.404338 0.404338 0.086463 O\n0.139755 0.139755 0.354892 O\n0.133748 0.354549 0.143497 O\n0.354549 0.133748 0.143497 O\n",
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"formula_full": "Na7 Li4 Yb5 C12 O37",
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"updated_at": "2021-11-28T01:35:04.563000Z",
"spacegroup": 8
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{
"id": "mp-1154719",
"created_at": "2022-09-04T14:40:40.776239Z",
"structure_string": "Ca1 Mn2 Si4 O12\n1.0\n5.175756 0.113148 1.139117\n1.364027 6.526013 0.605880\n0.167123 0.000469 6.692436\nCa Mn Si O\n1 2 4 12\ndirect\n0.250000 0.694198 0.305801 Ca\n0.750001 0.909372 0.090628 Mn\n0.250001 0.111249 0.888751 Mn\n0.270516 0.197744 0.383290 Si\n0.229484 0.616711 0.802256 Si\n0.779805 0.379594 0.198296 Si\n0.720195 0.801704 0.620405 Si\n0.495412 0.339760 0.351736 O\n0.004588 0.648264 0.660241 O\n0.493496 0.666763 0.632997 O\n0.006503 0.367003 0.333236 O\n0.207518 0.090191 0.606146 O\n0.292482 0.393853 0.909810 O\n0.812631 0.885420 0.385425 O\n0.687367 0.614575 0.114580 O\n0.879886 0.192391 0.034882 O\n0.620114 0.965119 0.807609 O\n0.373004 0.025213 0.198802 O\n0.126998 0.801198 0.974787 O\n",
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"formula_full": "Ca1 Mn2 Si4 O12",
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{
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"structure_string": "Cs2 Li1 Ir1 C6 N6\n1.0\n0.000000 5.429837 5.429837\n5.429837 0.000000 5.429837\n5.429837 5.429837 0.000000\nCs Li Ir C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.813847 0.186153 0.186153 C\n0.813847 0.186153 0.813847 C\n0.813847 0.813847 0.186153 C\n0.186153 0.813847 0.813847 C\n0.186153 0.186153 0.813847 C\n0.186153 0.813847 0.186153 C\n0.294298 0.705702 0.705702 N\n0.294298 0.294298 0.705702 N\n0.705702 0.705702 0.294298 N\n0.705702 0.294298 0.705702 N\n0.705702 0.294298 0.294298 N\n0.294298 0.705702 0.294298 N\n",
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],
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"formula_full": "Cs2 Li1 Ir1 C6 N6",
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"updated_at": "2021-11-28T01:35:05.640000Z",
"spacegroup": 225
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{
"id": "mp-976115",
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"structure_string": "K6 Rb2\n1.0\n4.799152 -8.312374 0.000000\n4.799152 8.312374 0.000000\n0.000000 0.000000 7.808540\nK Rb\n6 2\ndirect\n0.165220 0.330441 0.250000 K\n0.669559 0.834780 0.250000 K\n0.165220 0.834780 0.250000 K\n0.834780 0.669559 0.750000 K\n0.330441 0.165220 0.750000 K\n0.834780 0.165220 0.750000 K\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n",
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{
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"structure_string": "Cu8 As4 H8 O24\n1.0\n5.410322 0.000000 0.000000\n1.663381 8.910150 0.000000\n1.345039 2.435446 9.545393\nCu As H O\n8 4 8 24\ndirect\n0.766723 0.491853 0.746675 Cu\n0.233277 0.508147 0.253325 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.136344 0.104295 0.871646 Cu\n0.863656 0.895705 0.128354 Cu\n0.413208 0.001895 0.363736 Cu\n0.586792 0.998105 0.636264 Cu\n0.589777 0.247132 0.041332 As\n0.410223 0.752868 0.958668 As\n0.069871 0.246912 0.541004 As\n0.930129 0.753088 0.458996 As\n0.480625 0.314447 0.729731 H\n0.519375 0.685553 0.270269 H\n0.191478 0.532118 0.757992 H\n0.808522 0.467882 0.242008 H\n0.604025 0.069567 0.847275 H\n0.395975 0.930433 0.152725 H\n0.160700 0.154297 0.192065 H\n0.839300 0.845703 0.807935 H\n0.296901 0.253372 0.993063 O\n0.703099 0.746628 0.006937 O\n0.599387 0.235484 0.211382 O\n0.400613 0.764516 0.788618 O\n0.729753 0.410484 0.943754 O\n0.270247 0.589516 0.056246 O\n0.798440 0.091615 0.981396 O\n0.201560 0.908385 0.018604 O\n0.041516 0.267027 0.712274 O\n0.958484 0.732973 0.287726 O\n0.783558 0.258110 0.490189 O\n0.216442 0.741890 0.509811 O\n0.295869 0.080325 0.529177 O\n0.704131 0.919675 0.470823 O\n0.222561 0.406159 0.447794 O\n0.777439 0.593841 0.552206 O\n0.478927 0.428296 0.700811 O\n0.521073 0.571704 0.299189 O\n0.022538 0.573640 0.799725 O\n0.977462 0.426360 0.200275 O\n0.471752 0.096647 0.780299 O\n0.528248 0.903353 0.219701 O\n0.125180 0.071926 0.276597 O\n0.874820 0.928074 0.723403 O\n",
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"formula_full": "Cu8 As4 H8 O24",
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