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{
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"structure_string": "Ba6 Ca11 I34\n1.0\n11.575528 0.000000 0.000000\n4.663038 14.158329 0.000000\n4.953987 0.621302 14.194735\nBa Ca I\n6 11 34\ndirect\n0.341980 0.341056 0.026339 Ba\n0.234974 0.659538 0.322055 Ba\n0.401713 0.066766 0.773890 Ba\n0.598287 0.933234 0.226110 Ba\n0.765026 0.340462 0.677945 Ba\n0.658020 0.658944 0.973661 Ba\n0.000000 0.000000 0.500000 Ca\n0.194513 0.997693 0.185726 Ca\n0.105489 0.752100 0.014382 Ca\n0.276550 0.261653 0.380238 Ca\n0.192517 0.491411 0.703587 Ca\n0.312639 0.754946 0.695218 Ca\n0.687361 0.245054 0.304782 Ca\n0.807483 0.508589 0.296413 Ca\n0.723450 0.738347 0.619762 Ca\n0.894511 0.247900 0.985618 Ca\n0.805487 0.002307 0.814274 Ca\n0.166453 0.125344 0.006013 I\n0.105290 0.401406 0.261083 I\n0.101185 0.156449 0.530517 I\n0.352057 0.134829 0.204545 I\n0.049380 0.848731 0.197177 I\n0.074152 0.376289 0.885149 I\n0.177767 0.388601 0.550372 I\n0.345597 0.611428 0.069250 I\n0.448986 0.387507 0.257967 I\n0.043018 0.874826 0.677906 I\n0.524016 0.112699 0.417708 I\n0.169297 0.629206 0.848305 I\n0.274868 0.886111 0.364277 I\n0.314763 0.626642 0.541478 I\n0.459729 0.876189 0.074152 I\n0.747561 0.117917 0.133253 I\n0.437827 0.353971 0.758042 I\n0.562173 0.646029 0.241958 I\n0.252439 0.882083 0.866747 I\n0.540271 0.123811 0.925848 I\n0.685237 0.373358 0.458522 I\n0.725132 0.113889 0.635723 I\n0.830703 0.370794 0.151695 I\n0.475984 0.887301 0.582292 I\n0.956982 0.125174 0.322094 I\n0.551014 0.612493 0.742033 I\n0.654403 0.388572 0.930750 I\n0.822233 0.611399 0.449628 I\n0.925848 0.623711 0.114851 I\n0.950620 0.151269 0.802823 I\n0.647943 0.865171 0.795455 I\n0.898815 0.843551 0.469483 I\n0.894710 0.598594 0.738917 I\n0.833547 0.874656 0.993987 I\n",
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{
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"structure_string": "Cd17 I34\n1.0\n2.167223 -3.753741 0.000000\n2.167223 3.753741 0.000000\n0.000000 0.000000 127.154387\nCd I\n17 34\ndirect\n0.000000 0.000000 0.602965 Cd\n0.000000 0.000000 0.720570 Cd\n0.666667 0.333333 0.367674 Cd\n0.000000 0.000000 0.485282 Cd\n0.000000 0.000000 0.955858 Cd\n0.000000 0.000000 0.544146 Cd\n0.000000 0.000000 0.897035 Cd\n0.000000 0.000000 0.308811 Cd\n0.666667 0.333333 0.250008 Cd\n0.000000 0.000000 0.838227 Cd\n0.000000 0.000000 0.426467 Cd\n0.000000 0.000000 0.661768 Cd\n0.666667 0.333333 0.014722 Cd\n0.666667 0.333333 0.132361 Cd\n0.000000 0.000000 0.073522 Cd\n0.000000 0.000000 0.779403 Cd\n0.000000 0.000000 0.191175 Cd\n0.333333 0.666667 0.322376 I\n0.333333 0.666667 0.440033 I\n0.333333 0.666667 0.557707 I\n0.666667 0.333333 0.471712 I\n0.666667 0.333333 0.589393 I\n0.666667 0.333333 0.883471 I\n0.333333 0.666667 0.145927 I\n0.666667 0.333333 0.177610 I\n0.666667 0.333333 0.648212 I\n0.000000 0.000000 0.236451 I\n0.333333 0.666667 0.204742 I\n0.333333 0.666667 0.675329 I\n0.000000 0.000000 0.118797 I\n0.333333 0.666667 0.381235 I\n0.666667 0.333333 0.412896 I\n0.666667 0.333333 0.059959 I\n0.666667 0.333333 0.942297 I\n0.333333 0.666667 0.028290 I\n0.000000 0.000000 0.001156 I\n0.666667 0.333333 0.530582 I\n0.000000 0.000000 0.354114 I\n0.333333 0.666667 0.616526 I\n0.666667 0.333333 0.707009 I\n0.333333 0.666667 0.910609 I\n0.333333 0.666667 0.087090 I\n0.333333 0.666667 0.792967 I\n0.666667 0.333333 0.295247 I\n0.666667 0.333333 0.824667 I\n0.333333 0.666667 0.969427 I\n0.666667 0.333333 0.765855 I\n0.333333 0.666667 0.734121 I\n0.333333 0.666667 0.263569 I\n0.333333 0.666667 0.851784 I\n0.333333 0.666667 0.498843 I\n",
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},
{
"id": "mp-772622",
"created_at": "2022-09-04T14:45:26.428807Z",
"structure_string": "Li8 Ti6 Mn7 O30\n1.0\n2.504240 -4.337470 0.000000\n2.504240 4.337470 0.000000\n0.000000 0.000000 23.661333\nLi Ti Mn O\n8 6 7 30\ndirect\n0.000000 0.000000 0.920175 Li\n0.000000 0.000000 0.625845 Li\n0.000000 0.000000 0.372600 Li\n0.000000 0.000000 0.082306 Li\n0.666667 0.333333 0.472187 Li\n0.666667 0.333333 0.204590 Li\n0.333333 0.666667 0.793419 Li\n0.333333 0.666667 0.527141 Li\n0.666667 0.333333 0.588743 Ti\n0.333333 0.666667 0.891874 Ti\n0.333333 0.666667 0.410244 Ti\n0.000000 0.000000 0.800271 Ti\n0.000000 0.000000 0.499433 Ti\n0.000000 0.000000 0.197179 Ti\n0.666667 0.333333 0.707193 Mn\n0.666667 0.333333 0.993588 Mn\n0.666667 0.333333 0.106344 Mn\n0.333333 0.666667 0.009486 Mn\n0.333333 0.666667 0.292224 Mn\n0.666667 0.333333 0.304744 Mn\n0.333333 0.666667 0.694319 Mn\n0.263074 0.329377 0.848303 O\n0.038594 0.706776 0.450622 O\n0.387401 0.367931 0.654314 O\n0.348201 0.334607 0.254178 O\n0.972315 0.617932 0.047952 O\n0.331777 0.067787 0.150417 O\n0.330988 0.037789 0.549622 O\n0.019196 0.388219 0.345709 O\n0.333380 0.986096 0.745345 O\n0.620508 0.645070 0.955571 O\n0.354930 0.975438 0.955571 O\n0.932213 0.263990 0.150417 O\n0.369023 0.980804 0.345709 O\n0.013904 0.347284 0.745345 O\n0.706801 0.669012 0.549622 O\n0.293224 0.331819 0.450622 O\n0.986406 0.651799 0.254178 O\n0.632069 0.019470 0.654314 O\n0.066303 0.736926 0.848303 O\n0.645617 0.027685 0.047952 O\n0.382068 0.354383 0.047952 O\n0.665393 0.013594 0.254178 O\n0.980530 0.612599 0.654314 O\n0.668181 0.961406 0.450622 O\n0.670623 0.933697 0.848303 O\n0.024562 0.379492 0.955571 O\n0.652716 0.666620 0.745345 O\n0.611781 0.630977 0.345709 O\n0.962211 0.293199 0.549622 O\n0.736010 0.668223 0.150417 O\n",
"nsites": 51,
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"formula_full": "Li8 Ti6 Mn7 O30",
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{
"id": "mp-862893",
"created_at": "2022-09-04T14:45:17.864143Z",
"structure_string": "Th3 Nb12 O36\n1.0\n-2.801460 8.006678 8.453794\n2.801460 -8.006678 8.453794\n2.801460 8.006678 -8.453794\nTh Nb O\n3 12 36\ndirect\n0.000000 0.000000 0.000000 Th\n0.827802 0.327802 0.500000 Th\n0.172198 0.672198 0.500000 Th\n0.960384 0.826629 0.133755 Nb\n0.692874 0.826629 0.866245 Nb\n0.533636 0.157263 0.376374 Nb\n0.780889 0.157263 0.623626 Nb\n0.619730 0.500000 0.119730 Nb\n0.135758 0.500000 0.635758 Nb\n0.380270 0.500000 0.880270 Nb\n0.864242 0.500000 0.364242 Nb\n0.219111 0.842737 0.376374 Nb\n0.466364 0.842737 0.623626 Nb\n0.307126 0.173371 0.133755 Nb\n0.039616 0.173371 0.866245 Nb\n0.000000 0.500000 0.500000 O\n0.845873 0.845873 0.000000 O\n0.647766 0.492647 0.619351 O\n0.873296 0.028415 0.380649 O\n0.647766 0.028415 0.155119 O\n0.873296 0.492647 0.844881 O\n0.682070 0.182070 0.500000 O\n0.422653 0.170315 0.252338 O\n0.917976 0.170315 0.747662 O\n0.187683 0.327885 0.355100 O\n0.972785 0.327885 0.140202 O\n0.706595 0.336873 0.874139 O\n0.462734 0.336873 0.630278 O\n0.187683 0.832583 0.859798 O\n0.972785 0.832583 0.644900 O\n0.462734 0.832456 0.125861 O\n0.706595 0.832456 0.369722 O\n0.500000 0.500000 0.000000 O\n0.251700 0.500000 0.751700 O\n0.748300 0.500000 0.248300 O\n0.293405 0.167544 0.630278 O\n0.027215 0.167417 0.355100 O\n0.537266 0.663127 0.369722 O\n0.293405 0.663127 0.125861 O\n0.537266 0.167544 0.874139 O\n0.027215 0.672115 0.859798 O\n0.812317 0.167417 0.140202 O\n0.812317 0.672115 0.644900 O\n0.577347 0.829685 0.747662 O\n0.082024 0.829685 0.252338 O\n0.317930 0.817930 0.500000 O\n0.126704 0.507353 0.155119 O\n0.352234 0.507353 0.380649 O\n0.352234 0.971585 0.844881 O\n0.126704 0.971585 0.619351 O\n0.154127 0.154127 0.000000 O\n",
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"formula_full": "Th3 Nb12 O36",
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{
"id": "mp-760158",
"created_at": "2022-09-04T14:46:05.467317Z",
"structure_string": "Li3 Mn3 V3 P6 H6 O30\n1.0\n5.238221 0.000000 0.000000\n-1.746962 7.139120 0.000000\n-0.719059 -0.670805 14.407123\nLi Mn V P H O\n3 3 3 6 6 30\ndirect\n0.259191 0.035336 0.185529 Li\n0.406680 0.630649 0.480406 Li\n0.741724 0.962796 0.814015 Li\n0.999754 0.999715 0.999741 Mn\n0.333023 0.333017 0.332932 Mn\n0.664148 0.663312 0.666597 Mn\n0.664774 0.659986 0.166049 V\n0.002231 0.005594 0.499986 V\n0.335339 0.338556 0.833218 V\n0.595118 0.265434 0.041451 P\n0.741059 0.058888 0.291059 P\n0.925072 0.606519 0.375174 P\n0.070922 0.399289 0.624477 P\n0.259237 0.939723 0.708087 P\n0.404116 0.733159 0.958176 P\n0.102385 0.747023 0.094727 H\n0.214838 0.564479 0.231059 H\n0.451527 0.102435 0.435887 H\n0.562500 0.916478 0.572063 H\n0.783866 0.432686 0.768831 H\n0.896862 0.252245 0.905000 H\n0.771086 0.128927 0.058982 O\n0.321441 0.184847 0.074051 O\n0.405633 0.688454 0.063516 O\n0.725931 0.452275 0.099748 O\n0.020092 0.128803 0.262137 O\n0.977132 0.825307 0.108860 O\n0.569207 0.200096 0.272889 O\n0.367697 0.506616 0.229452 O\n0.735321 0.016204 0.397126 O\n0.593326 0.880117 0.230541 O\n0.930514 0.649152 0.269467 O\n0.297632 0.159228 0.436739 O\n0.097191 0.465670 0.393469 O\n0.646099 0.536570 0.404478 O\n0.072852 0.785596 0.436028 O\n0.937094 0.212018 0.566800 O\n0.343462 0.478892 0.590797 O\n0.899790 0.539114 0.608257 O\n0.687446 0.837421 0.558148 O\n0.074717 0.353503 0.729660 O\n0.405042 0.117626 0.769439 O\n0.267992 0.981946 0.602258 O\n0.630245 0.489366 0.770421 O\n0.433254 0.799491 0.726972 O\n0.021419 0.173692 0.890559 O\n0.978569 0.870289 0.735948 O\n0.273666 0.546505 0.900055 O\n0.593658 0.310443 0.936305 O\n0.678247 0.814172 0.925819 O\n0.228538 0.870043 0.940847 O\n",
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"formula_full": "Li3 Mn3 V3 P6 H6 O30",
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{
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"structure_string": "Zr30 Al18 O3\n1.0\n7.135929 -12.359791 0.000000\n7.135929 12.359791 0.000000\n0.000000 0.000000 5.646093\nZr Al O\n30 18 3\ndirect\n0.322977 0.983753 0.494706 Zr\n0.660776 0.677023 0.494706 Zr\n0.016247 0.339224 0.494706 Zr\n0.660776 0.983753 0.494706 Zr\n0.016247 0.677023 0.494706 Zr\n0.322977 0.339224 0.494706 Zr\n0.674615 0.016155 0.994855 Zr\n0.341540 0.325385 0.994855 Zr\n0.983845 0.658460 0.994855 Zr\n0.341540 0.016155 0.994855 Zr\n0.983845 0.325385 0.994855 Zr\n0.674615 0.658460 0.994855 Zr\n0.078548 0.921452 0.260768 Zr\n0.842903 0.921452 0.260768 Zr\n0.078548 0.157097 0.260768 Zr\n0.922745 0.077255 0.753576 Zr\n0.154510 0.077255 0.753576 Zr\n0.922745 0.845490 0.753576 Zr\n0.411401 0.588599 0.245740 Zr\n0.177198 0.588599 0.245740 Zr\n0.411401 0.822802 0.245740 Zr\n0.588706 0.411294 0.742156 Zr\n0.822588 0.411294 0.742156 Zr\n0.588706 0.177412 0.742156 Zr\n0.743946 0.256054 0.228571 Zr\n0.512108 0.256054 0.228571 Zr\n0.743946 0.487892 0.228571 Zr\n0.255733 0.744267 0.730017 Zr\n0.488533 0.744267 0.730017 Zr\n0.255733 0.511467 0.730017 Zr\n0.867334 0.132666 0.276774 Al\n0.265332 0.132666 0.276774 Al\n0.867334 0.734668 0.276774 Al\n0.132503 0.867497 0.786291 Al\n0.734995 0.867497 0.786291 Al\n0.132503 0.265005 0.786291 Al\n0.200619 0.799381 0.198026 Al\n0.598762 0.799381 0.198026 Al\n0.200619 0.401238 0.198026 Al\n0.799738 0.200262 0.697658 Al\n0.400524 0.200262 0.697658 Al\n0.799738 0.599476 0.697658 Al\n0.533635 0.466365 0.253341 Al\n0.932729 0.466365 0.253341 Al\n0.533635 0.067271 0.253341 Al\n0.466156 0.533844 0.753304 Al\n0.067689 0.533844 0.753304 Al\n0.466156 0.932311 0.753304 Al\n0.333333 0.666667 0.484863 O\n0.666667 0.333333 0.985165 O\n0.000000 0.000000 0.508327 O\n",
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{
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