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{
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{
"id": "mp-755791",
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"structure_string": "Mn6 O7 F5\n1.0\n4.621239 0.000000 0.000000\n0.135906 5.631253 0.000000\n0.067045 0.511562 7.719631\nMn O F\n6 7 5\ndirect\n0.492951 0.497672 0.997816 Mn\n0.511687 0.825828 0.649474 Mn\n0.506590 0.178338 0.356683 Mn\n0.994050 0.332507 0.671722 Mn\n0.976694 0.650755 0.318297 Mn\n0.007645 0.004098 0.004882 Mn\n0.797623 0.363946 0.444886 O\n0.817166 0.711239 0.092131 O\n0.683656 0.539230 0.765162 O\n0.709274 0.879155 0.429395 O\n0.311245 0.124596 0.567148 O\n0.310702 0.460201 0.235207 O\n0.184407 0.291465 0.902648 O\n0.790366 0.031104 0.780527 F\n0.703485 0.194665 0.124549 F\n0.295482 0.809282 0.876723 F\n0.184916 0.634704 0.548317 F\n0.222062 0.971217 0.234433 F\n",
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{
"id": "mp-760279",
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"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.257645 0.000000 0.000000\n-0.032742 -9.099815 0.000000\n2.494624 4.451094 10.150347\nLi Fe B O\n5 8 8 24\ndirect\n0.028663 0.030848 0.400750 Li\n0.487141 0.509776 0.664286 Li\n0.525375 0.528936 0.394004 Li\n0.988422 0.009650 0.667217 Li\n0.758156 0.746425 0.157807 Li\n0.021353 0.352344 0.370884 Fe\n0.273428 0.937727 0.888835 Fe\n0.470346 0.157209 0.630772 Fe\n0.238917 0.553736 0.127127 Fe\n0.771845 0.436497 0.885267 Fe\n0.522582 0.849270 0.380878 Fe\n0.970397 0.658103 0.631420 Fe\n0.746308 0.067374 0.126605 Fe\n0.025538 0.683337 0.376707 B\n0.262083 0.601752 0.874188 B\n0.478014 0.816029 0.626859 B\n0.237186 0.890605 0.130274 B\n0.519236 0.192506 0.381279 B\n0.765898 0.101703 0.874611 B\n0.972940 0.314199 0.622365 B\n0.730764 0.403119 0.136207 B\n0.012112 0.070181 0.856307 O\n0.136627 0.717668 0.837961 O\n0.132352 0.510781 0.919601 O\n0.080746 0.170790 0.608447 O\n0.086666 0.421665 0.583000 O\n0.247268 0.848666 0.671534 O\n0.266565 0.659668 0.347479 O\n0.512914 0.574231 0.858990 O\n0.642099 0.220428 0.840899 O\n0.414524 0.079883 0.415601 O\n0.387678 0.323699 0.381562 O\n0.635227 0.014435 0.922366 O\n0.348828 0.985313 0.079421 O\n0.583889 0.671723 0.609805 O\n0.597700 0.928307 0.595523 O\n0.394667 0.785490 0.168667 O\n0.485771 0.404711 0.149666 O\n0.748033 0.350450 0.671567 O\n0.766930 0.175622 0.349874 O\n0.915008 0.573369 0.415548 O\n0.892267 0.810087 0.366249 O\n0.831736 0.503707 0.083836 O\n0.902210 0.305217 0.180270 O\n0.983741 0.901730 0.143446 O\n",
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"volume": 485.6291096102032,
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"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
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"energy": -352.40864157,
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{
"id": "mp-1367753",
"created_at": "2022-09-04T14:39:22.158903Z",
"structure_string": "Li4 V4 O3 F9\n1.0\n5.149351 0.000000 0.000000\n-2.545579 4.963844 0.000000\n-0.068869 -2.918301 8.613904\nLi V O F\n4 4 3 9\ndirect\n0.321988 0.770514 0.147428 Li\n0.768571 0.994820 0.401229 Li\n0.298027 0.201783 0.631920 Li\n0.779371 0.485149 0.908307 Li\n0.984330 0.512404 0.501163 V\n0.058610 0.027119 0.997572 V\n0.511406 0.271739 0.254623 V\n0.490321 0.779025 0.760647 V\n0.240190 0.943565 0.809509 O\n0.393468 0.187526 0.067991 O\n0.612829 0.289486 0.436467 O\n0.099764 0.897363 0.371074 F\n0.262124 0.470416 0.298847 F\n0.396645 0.698725 0.562141 F\n0.121963 0.392107 0.872061 F\n0.918691 0.630335 0.115356 F\n0.628278 0.807623 0.952259 F\n0.717762 0.558105 0.708555 F\n0.735762 0.038020 0.192498 F\n0.890342 0.120274 0.625572 F\n",
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"density_atomic": 0.09083628158437654,
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"formula_full": "Li4 V4 O3 F9",
"formula_reduced": "Li4V4(OF3)3",
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},
{
"id": "mp-777337",
"created_at": "2022-09-04T14:39:22.207898Z",
"structure_string": "V6 O6 F12\n1.0\n5.186032 0.000000 0.000000\n-0.064516 5.387307 0.000000\n-2.537826 -2.229280 11.363828\nV O F\n6 6 12\ndirect\n0.855277 0.811419 0.664064 V\n0.696367 0.688816 0.335867 V\n0.517831 0.527036 0.997438 V\n0.355977 0.346686 0.668988 V\n0.029845 0.024441 0.004116 V\n0.184532 0.195095 0.330419 V\n0.959432 0.887975 0.356836 O\n0.617355 0.551799 0.689876 O\n0.294447 0.222925 0.028916 O\n0.692732 0.770218 0.976085 O\n0.359791 0.438223 0.309160 O\n0.094451 0.610769 0.641939 O\n0.976963 0.090625 0.167122 F\n0.885247 0.387108 0.371876 F\n0.675198 0.557669 0.166895 F\n0.652144 0.756440 0.499752 F\n0.762044 0.264356 0.961325 F\n0.427999 0.929877 0.292780 F\n0.215002 0.718212 0.035302 F\n0.557062 0.048446 0.696100 F\n0.341982 0.228259 0.499329 F\n0.315757 0.413517 0.833897 F\n0.027565 0.115939 0.637646 F\n0.005001 0.914149 0.834274 F\n",
"nsites": 24,
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"density": 3.293065330745603,
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"formula_full": "V6 O6 F12",
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"spacegroup": 1
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{
"id": "mp-1234838",
"created_at": "2022-09-04T14:39:22.221877Z",
"structure_string": "Er2 Mg1 Tl2 W4 O16\n1.0\n4.250396 5.213514 -3.515627\n4.482728 -5.439373 -3.566438\n0.150105 -0.038465 -7.506801\nEr Mg Tl W O\n2 1 2 4 16\ndirect\n0.232279 0.792689 0.738016 Er\n0.765106 0.209530 0.249515 Er\n0.009555 0.521352 0.609175 Mg\n0.756312 0.146327 0.780203 Tl\n0.253903 0.868300 0.173634 Tl\n0.309899 0.313349 0.697363 W\n0.708344 0.679855 0.302434 W\n0.678889 0.695897 0.808730 W\n0.300147 0.311527 0.204583 W\n0.377669 0.249709 0.950792 O\n0.623412 0.746642 0.071988 O\n0.772115 0.607599 0.559846 O\n0.223094 0.392558 0.445046 O\n0.642531 0.936944 0.623269 O\n0.353013 0.077074 0.382467 O\n0.027767 0.334393 0.887514 O\n0.965391 0.671806 0.106317 O\n0.397620 0.613359 0.555571 O\n0.616108 0.381053 0.445133 O\n0.358927 0.594624 0.969028 O\n0.619993 0.408528 0.044725 O\n0.251897 0.049398 0.791946 O\n0.742615 0.938888 0.226306 O\n0.975847 0.733026 0.696940 O\n0.029235 0.242241 0.304461 O\n",
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"elements": [
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"Tl",
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],
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"density": 8.506620172918632,
"density_atomic": 0.07281098856537867,
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"formula_full": "Er2 Mg1 Tl2 W4 O16",
"formula_reduced": "Er2MgTl2(WO4)4",
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{
"id": "mp-1222589",
"created_at": "2022-09-04T14:39:22.318246Z",
"structure_string": "Li1 Mg1 H14 Cl3 O7\n1.0\n6.676147 0.000000 0.000000\n0.214932 6.686138 0.000000\n0.219674 0.214896 6.887453\nLi Mg H Cl O\n1 1 14 3 7\ndirect\n0.561412 0.561635 0.564154 Li\n0.153452 0.153971 0.153191 Mg\n0.496075 0.933714 0.237657 H\n0.236981 0.495214 0.940603 H\n0.937498 0.234206 0.490439 H\n0.226249 0.922399 0.821016 H\n0.817418 0.229743 0.926376 H\n0.919758 0.813665 0.226308 H\n0.487317 0.111964 0.383292 H\n0.388962 0.490057 0.113100 H\n0.113914 0.385899 0.484539 H\n0.352908 0.117563 0.808023 H\n0.801275 0.359173 0.114219 H\n0.113920 0.804153 0.351511 H\n0.872817 0.708736 0.704941 H\n0.699305 0.872205 0.715703 H\n0.638313 0.210380 0.647121 Cl\n0.638585 0.631566 0.231293 Cl\n0.209368 0.645464 0.642391 Cl\n0.429595 0.064477 0.263917 O\n0.267265 0.428643 0.065769 O\n0.066505 0.264276 0.424974 O\n0.726470 0.726668 0.715332 O\n0.239639 0.054443 0.878073 O\n0.872795 0.243479 0.055291 O\n0.051364 0.873566 0.240027 O\n",
"nsites": 26,
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],
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"density": 1.4243576388152088,
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"formula_full": "Li1 Mg1 H14 Cl3 O7",
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{
"id": "mp-849631",
"created_at": "2022-09-04T14:39:22.378586Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.965771 0.000000 0.000000\n-0.134098 5.879320 0.000000\n-0.001405 -0.148249 16.215824\nMn O F\n12 2 22\ndirect\n0.985844 0.829652 0.406861 Mn\n0.986975 0.144234 0.249915 Mn\n0.982767 0.818981 0.088728 Mn\n0.002081 0.830595 0.750427 Mn\n0.996887 0.167050 0.581432 Mn\n0.003712 0.170901 0.922069 Mn\n0.492210 0.673312 0.581251 Mn\n0.495080 0.671016 0.918294 Mn\n0.530712 0.669812 0.247380 Mn\n0.502381 0.353396 0.089221 Mn\n0.504160 0.330826 0.414789 Mn\n0.505877 0.328543 0.750078 Mn\n0.781866 0.883834 0.298237 O\n0.704367 0.612971 0.144764 O\n0.766451 0.895993 0.641151 F\n0.778021 0.891431 0.976096 F\n0.773699 0.117881 0.138146 F\n0.765150 0.102080 0.471966 F\n0.774169 0.105983 0.809101 F\n0.743681 0.381838 0.307244 F\n0.735146 0.606152 0.472684 F\n0.729863 0.397004 0.638982 F\n0.730312 0.606024 0.809345 F\n0.721219 0.393896 0.976495 F\n0.255828 0.602875 0.027219 F\n0.264800 0.385726 0.202772 F\n0.304117 0.625702 0.352616 F\n0.270864 0.392642 0.523500 F\n0.267731 0.394342 0.859586 F\n0.271152 0.604125 0.692764 F\n0.232872 0.893817 0.193101 F\n0.217535 0.887128 0.519513 F\n0.219351 0.115625 0.358518 F\n0.239008 0.113465 0.033974 F\n0.231870 0.898388 0.861384 F\n0.232240 0.102764 0.690395 F\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Mn12 O2 F22",
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{
"id": "mp-990432",
"created_at": "2022-09-04T14:39:22.392284Z",
"structure_string": "H24 Pb4 C4 I12 N4\n1.0\n9.136631 0.000000 0.000000\n-0.021515 9.150882 0.000000\n-0.015281 -0.010818 13.006010\nH Pb C I N\n24 4 4 12 4\ndirect\n0.421568 0.924889 0.708452 H\n0.613727 0.964683 0.712646 H\n0.399450 0.028640 0.880978 H\n0.574341 0.076290 0.882432 H\n0.532212 0.900142 0.882792 H\n0.925635 0.420982 0.707784 H\n0.115137 0.470639 0.711861 H\n0.896855 0.519205 0.879198 H\n0.070917 0.579495 0.883390 H\n0.031986 0.400441 0.880385 H\n0.891736 0.490725 0.208080 H\n0.065029 0.401331 0.211905 H\n0.936024 0.584669 0.380806 H\n0.104112 0.510323 0.382474 H\n0.957255 0.403898 0.380439 H\n0.426044 0.921201 0.208378 H\n0.614633 0.976118 0.211888 H\n0.397000 0.015960 0.380899 H\n0.570034 0.079521 0.384652 H\n0.534219 0.900099 0.381066 H\n0.055797 0.598361 0.209400 H\n0.975885 0.610046 0.709354 H\n0.481086 0.110583 0.710011 H\n0.471632 0.111154 0.211266 H\n0.998659 0.000227 0.001364 Pb\n0.497833 0.499733 0.501267 Pb\n0.002580 0.999561 0.501208 Pb\n0.500372 0.498940 0.001205 Pb\n0.503856 0.002525 0.237687 C\n0.004904 0.501077 0.736737 C\n0.003922 0.497986 0.236932 C\n0.504916 0.000192 0.737575 C\n0.000305 0.000139 0.250325 I\n0.500582 0.500065 0.750290 I\n0.000098 0.000214 0.750297 I\n0.499660 0.500240 0.250293 I\n0.221849 0.722605 0.006667 I\n0.723539 0.223432 0.506189 I\n0.275851 0.220587 0.006049 I\n0.777669 0.722828 0.505823 I\n0.776267 0.276913 0.005740 I\n0.277848 0.777673 0.506765 I\n0.720243 0.776034 0.006372 I\n0.221942 0.278495 0.506389 I\n0.500980 0.999526 0.352127 N\n0.000926 0.500183 0.851079 N\n0.000398 0.499526 0.351276 N\n0.501823 0.000682 0.851965 N\n",
"nsites": 48,
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],
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"formula_full": "H24 Pb4 C4 I12 N4",
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{
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{
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{
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{
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"structure_string": "Na16 Sn8 C16 S4 O64\n1.0\n10.022732 0.000000 0.000000\n-4.988389 8.765220 0.000000\n-4.521503 -3.073552 17.087982\nNa Sn C S O\n16 8 16 4 64\ndirect\n0.325547 0.414430 0.834245 Na\n0.075668 0.792014 0.964200 Na\n0.285562 0.653528 0.539920 Na\n0.290179 0.116647 0.542289 Na\n0.923105 0.428015 0.840888 Na\n0.917102 0.996890 0.838728 Na\n0.920951 0.494348 0.344918 Na\n0.343352 0.222208 0.037831 Na\n0.678623 0.089935 0.660343 Na\n0.323818 0.913317 0.330669 Na\n0.678217 0.888441 0.463890 Na\n0.910419 0.684780 0.540626 Na\n0.918063 0.216417 0.042132 Na\n0.921823 0.922839 0.336946 Na\n0.334003 0.626900 0.039874 Na\n0.682386 0.598897 0.162184 Na\n0.513470 0.004378 0.998771 Sn\n0.497448 0.249681 0.751864 Sn\n0.008784 0.755614 0.743645 Sn\n0.495193 0.477773 0.495951 Sn\n0.004548 0.253781 0.249676 Sn\n0.496343 0.747859 0.750661 Sn\n0.486892 0.748112 0.244090 Sn\n0.502188 0.250684 0.249953 Sn\n0.290267 0.093421 0.863159 C\n0.665788 0.083835 0.849302 C\n0.350068 0.423594 0.651696 C\n0.706518 0.603842 0.824999 C\n0.718286 0.119150 0.326450 C\n0.695159 0.409390 0.640859 C\n0.713320 0.796505 0.645249 C\n0.734843 0.303331 0.150170 C\n0.267255 0.192009 0.351719 C\n0.276190 0.688140 0.857451 C\n0.264608 0.576771 0.356249 C\n0.668455 0.575553 0.358035 C\n0.295182 0.899330 0.667316 C\n0.284235 0.378169 0.169783 C\n0.349044 0.936743 0.139030 C\n0.739368 0.934939 0.148811 C\n0.878581 0.189520 0.561862 S\n0.122394 0.311703 0.938615 S\n0.874351 0.683948 0.061495 S\n0.122270 0.812012 0.438346 S\n0.409958 0.159679 0.924804 O\n0.933485 0.217040 0.649837 O\n0.693985 0.088450 0.536598 O\n0.302896 0.145294 0.794669 O\n0.701998 0.060117 0.917921 O\n0.929693 0.336749 0.531847 O\n0.936441 0.095860 0.529296 O\n0.381807 0.013962 0.209448 O\n0.580459 0.466005 0.819380 O\n0.357103 0.505851 0.712457 O\n0.654436 0.206612 0.836227 O\n0.352872 0.295951 0.661923 O\n0.686040 0.722895 0.820083 O\n0.699344 0.238919 0.319301 O\n0.422833 0.040244 0.678284 O\n0.060339 0.402552 0.968644 O\n0.071883 0.166124 0.972086 O\n0.846812 0.625555 0.835716 O\n0.339266 0.462921 0.585098 O\n0.851564 0.132139 0.319663 O\n0.695172 0.350470 0.707757 O\n0.578823 0.790021 0.652241 O\n0.611116 0.312323 0.158949 O\n0.302644 0.406564 0.962165 O\n0.056765 0.272608 0.850973 O\n0.138047 0.431225 0.345911 O\n0.273775 0.227092 0.421274 O\n0.151324 0.978079 0.860406 O\n0.281452 0.738020 0.925682 O\n0.571098 0.334618 0.580685 O\n0.836579 0.852771 0.706412 O\n0.862658 0.355783 0.211730 O\n0.368798 0.631911 0.424082 O\n0.147210 0.609312 0.801205 O\n0.137631 0.146632 0.292192 O\n0.862457 0.078229 0.153346 O\n0.707744 0.747021 0.577872 O\n0.819480 0.537865 0.641317 O\n0.725745 0.248019 0.084187 O\n0.693189 0.590831 0.037062 O\n0.934064 0.711703 0.149387 O\n0.419123 0.722400 0.848591 O\n0.391636 0.192004 0.338925 O\n0.271425 0.652198 0.299471 O\n0.153970 0.875338 0.644815 O\n0.686846 0.520723 0.420394 O\n0.151489 0.365441 0.177232 O\n0.931586 0.835406 0.032300 O\n0.938187 0.598173 0.027355 O\n0.611926 0.992807 0.339965 O\n0.316800 0.781426 0.677219 O\n0.680516 0.707705 0.355195 O\n0.306967 0.261330 0.178707 O\n0.335696 0.803827 0.137594 O\n0.384527 0.500862 0.150578 O\n0.636772 0.491476 0.288600 O\n0.648199 0.992987 0.788074 O\n0.065758 0.659229 0.465976 O\n0.050952 0.893499 0.468139 O\n0.337257 0.997435 0.077443 O\n0.743329 0.862859 0.206515 O\n0.301307 0.907518 0.467130 O\n0.064037 0.781657 0.350441 O\n0.619304 0.876753 0.086327 O\n",
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}