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{
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{
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"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.965979 2.867125 3.271177\n-0.000038 -5.733463 3.270418\n4.966008 2.867166 3.271219\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500036 0.499968 0.499963 Ti\n0.000041 0.999864 0.999499 Mn\n0.690154 0.662376 0.976990 H\n0.309996 0.337836 0.022992 H\n0.785641 0.236402 0.262884 H\n0.763583 0.737071 0.214291 H\n0.262960 0.785686 0.236469 H\n0.022888 0.309948 0.337763 H\n0.337777 0.022939 0.310041 H\n0.662225 0.976986 0.690283 H\n0.976969 0.690227 0.662379 H\n0.737080 0.214343 0.763754 H\n0.236364 0.262928 0.785723 H\n0.214318 0.763728 0.737057 H\n0.746362 0.785661 0.079360 O\n0.920661 0.253570 0.214441 O\n0.214490 0.920593 0.253655 O\n0.785572 0.079351 0.746581 O\n0.079349 0.746464 0.785634 O\n0.253608 0.214477 0.920666 O\n0.374006 0.548220 0.239106 F\n0.548174 0.238818 0.373613 F\n0.760904 0.625998 0.451839 F\n0.239024 0.373873 0.548157 F\n0.451799 0.760888 0.625935 F\n0.626016 0.451786 0.760924 F\n",
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{
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"created_at": "2022-09-04T14:46:11.031588Z",
"structure_string": "Ca2 Tl2 Cl10 O14\n1.0\n5.233401 7.516054 0.000000\n-5.233401 7.516054 0.000000\n0.000000 1.380072 9.468357\nCa Tl Cl O\n2 2 10 14\ndirect\n0.737671 0.737671 0.381992 Ca\n0.262329 0.262329 0.618008 Ca\n0.185750 0.814250 0.000000 Tl\n0.814250 0.185750 0.000000 Tl\n0.300728 0.950465 0.408244 Cl\n0.950465 0.300728 0.408244 Cl\n0.699272 0.049535 0.591756 Cl\n0.049535 0.699272 0.591756 Cl\n0.473541 0.194341 0.129586 Cl\n0.194341 0.473541 0.129586 Cl\n0.526459 0.805659 0.870414 Cl\n0.805659 0.526459 0.870414 Cl\n0.859944 0.859944 0.130460 Cl\n0.140056 0.140056 0.869540 Cl\n0.482311 0.842271 0.387693 O\n0.842271 0.482311 0.387693 O\n0.517689 0.157729 0.612307 O\n0.157729 0.517689 0.612307 O\n0.533661 0.394054 0.368074 O\n0.394054 0.533661 0.368074 O\n0.466339 0.605946 0.631926 O\n0.605946 0.466339 0.631926 O\n0.826512 0.826512 0.556049 O\n0.173488 0.173488 0.443951 O\n0.300380 0.300380 0.221694 O\n0.699620 0.699620 0.778306 O\n0.540754 0.540754 0.292984 O\n0.459246 0.459246 0.707016 O\n",
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"formula_full": "Ca2 Tl2 Cl10 O14",
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{
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"created_at": "2022-09-04T14:46:11.034302Z",
"structure_string": "Ba1 Mg6 Mn1 O8\n1.0\n8.891513 0.000000 0.000000\n0.000000 4.672865 0.000000\n0.000000 0.000000 4.672865\nBa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268580 0.000000 0.500000 Mg\n0.731420 0.000000 0.500000 Mg\n0.268580 0.500000 0.000000 Mg\n0.731420 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.260116 0.000000 0.000000 O\n0.739884 0.000000 0.000000 O\n0.283038 0.500000 0.500000 O\n0.716962 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.08240960758944338,
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"formula_full": "Ba1 Mg6 Mn1 O8",
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"formula_anonymous": "ABC6D8",
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{
"id": "mp-8884",
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"structure_string": "Zn2 Te2\n1.0\n2.182745 -3.780624 0.000000\n2.182745 3.780624 0.000000\n0.000000 0.000000 7.179232\nZn Te\n2 2\ndirect\n0.333333 0.666667 0.000482 Zn\n0.666667 0.333333 0.500482 Zn\n0.333333 0.666667 0.374518 Te\n0.666667 0.333333 0.874518 Te\n",
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{
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"structure_string": "Lu6 B2 C6\n1.0\n2.491764 -2.508847 0.000000\n2.491764 2.508847 0.000000\n0.000000 0.000000 15.707786\nLu B C\n6 2 6\ndirect\n0.583539 0.416461 0.395834 Lu\n0.416461 0.583539 0.895834 Lu\n0.416461 0.583539 0.604166 Lu\n0.583539 0.416461 0.104166 Lu\n0.910266 0.089734 0.750000 Lu\n0.089734 0.910266 0.250000 Lu\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.095509 0.904491 0.412308 C\n0.904491 0.095509 0.912308 C\n0.904491 0.095509 0.587692 C\n0.095509 0.904491 0.087692 C\n0.598086 0.401914 0.250000 C\n0.401914 0.598086 0.750000 C\n",
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{
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{
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"structure_string": "Mg2 Mo4 O8\n1.0\n1.559076 -5.176086 0.000000\n1.559076 5.176086 0.000000\n0.000000 0.000000 10.336547\nMg Mo O\n2 4 8\ndirect\n0.607957 0.392043 0.750000 Mg\n0.392043 0.607957 0.250000 Mg\n0.132356 0.867644 0.073774 Mo\n0.867644 0.132356 0.926226 Mo\n0.132356 0.867644 0.426226 Mo\n0.867644 0.132356 0.573774 Mo\n0.771607 0.228393 0.383643 O\n0.228393 0.771607 0.616357 O\n0.228393 0.771607 0.883643 O\n0.771607 0.228393 0.116357 O\n0.022802 0.977198 0.250000 O\n0.977198 0.022802 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr4 O40\n1.0\n6.844424 0.000000 0.000000\n0.000000 6.844424 0.000000\n0.000000 0.000000 11.979753\nSr O\n4 40\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.500000 0.619174 O\n0.000000 0.500000 0.119174 O\n0.500000 0.000000 0.380826 O\n0.500000 0.000000 0.880826 O\n0.000000 0.500000 0.854526 O\n0.000000 0.500000 0.354526 O\n0.500000 0.000000 0.145474 O\n0.500000 0.000000 0.645474 O\n0.745632 0.652284 0.598708 O\n0.745632 0.347716 0.098708 O\n0.754368 0.847716 0.401292 O\n0.245632 0.847716 0.901292 O\n0.254368 0.347716 0.598708 O\n0.254368 0.652284 0.098708 O\n0.245632 0.152284 0.401292 O\n0.754368 0.152284 0.901292 O\n0.652284 0.254368 0.401292 O\n0.347716 0.254368 0.901292 O\n0.152284 0.754368 0.598708 O\n0.847716 0.754368 0.098708 O\n0.347716 0.745632 0.401292 O\n0.652284 0.745632 0.901292 O\n0.847716 0.245632 0.598708 O\n0.152284 0.245632 0.098708 O\n0.744422 0.661120 0.396717 O\n0.744422 0.338880 0.896717 O\n0.755578 0.838880 0.603283 O\n0.244422 0.838880 0.103283 O\n0.255578 0.338880 0.396717 O\n0.255578 0.661120 0.896717 O\n0.244422 0.161120 0.603283 O\n0.755578 0.161120 0.103283 O\n0.661120 0.255578 0.603283 O\n0.338880 0.255578 0.103283 O\n0.161120 0.755578 0.396717 O\n0.838880 0.755578 0.896717 O\n0.338880 0.744422 0.603283 O\n0.661120 0.744422 0.103283 O\n0.838880 0.244422 0.396717 O\n0.161120 0.244422 0.896717 O\n",
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{
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{
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},
{
"id": "mp-1042208",
"created_at": "2022-09-04T14:46:10.273404Z",
"structure_string": "Ba1 Ta1 Cu1 O5\n1.0\n3.805335 0.000000 0.000000\n0.000000 3.805335 0.000000\n0.000000 0.000000 9.172854\nBa Ta Cu O\n1 1 1 5\ndirect\n0.500000 0.500000 0.029303 Ba\n0.000000 0.000000 0.708395 Ta\n0.000000 0.000000 0.275306 Cu\n0.500000 0.000000 0.663610 O\n0.000000 0.500000 0.663610 O\n0.500000 0.000000 0.235675 O\n0.000000 0.500000 0.235675 O\n0.000000 0.000000 0.912297 O\n",
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],
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"formula_full": "Ba1 Ta1 Cu1 O5",
"formula_reduced": "BaTaCuO5",
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]
}