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{
"id": "mp-759958",
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"structure_string": "As6 H18 C6 S18 F36\n1.0\n8.212893 0.000000 0.000000\n-2.874464 11.470055 0.000000\n-2.438719 -5.441548 13.977532\nAs H C S F\n6 18 6 18 36\ndirect\n0.000000 0.500000 0.000000 As\n0.352057 0.809717 0.690386 As\n0.000000 0.000000 0.000000 As\n0.340840 0.292397 0.647504 As\n0.659160 0.707603 0.352496 As\n0.647943 0.190283 0.309614 As\n0.997879 0.530768 0.260175 H\n0.141109 0.832675 0.169458 H\n0.333194 0.788044 0.903873 H\n0.352409 0.850761 0.432908 H\n0.066226 0.068873 0.400527 H\n0.259291 0.504448 0.499232 H\n0.254866 0.281367 0.240024 H\n0.375898 0.142708 0.834533 H\n0.615624 0.563120 0.939299 H\n0.384376 0.436880 0.060701 H\n0.624102 0.857292 0.165467 H\n0.745134 0.718633 0.759976 H\n0.740709 0.495552 0.500768 H\n0.933774 0.931127 0.599473 H\n0.647591 0.149239 0.567092 H\n0.666806 0.211956 0.096127 H\n0.858891 0.167325 0.830542 H\n0.002121 0.469232 0.739825 H\n0.185258 0.917017 0.333411 C\n0.163626 0.436327 0.333095 C\n0.477722 0.264995 0.996603 C\n0.522278 0.735005 0.003397 C\n0.836374 0.563673 0.666905 C\n0.814742 0.082983 0.666589 C\n0.061882 0.548371 0.353197 S\n0.259297 0.932123 0.449058 S\n0.408124 0.836577 0.999674 S\n0.230215 0.811706 0.243095 S\n0.146209 0.344792 0.218812 S\n0.061475 0.005231 0.308542 S\n0.344015 0.244708 0.890902 S\n0.274033 0.410180 0.425777 S\n0.498392 0.610965 0.902666 S\n0.501608 0.389035 0.097334 S\n0.725967 0.589820 0.574223 S\n0.655985 0.755292 0.109098 S\n0.938525 0.994769 0.691458 S\n0.853791 0.655208 0.781188 S\n0.769785 0.188294 0.756905 S\n0.591876 0.163423 0.000326 S\n0.740703 0.067877 0.550942 S\n0.938118 0.451629 0.646803 S\n0.134115 0.945924 0.927064 F\n0.063896 0.509997 0.895245 F\n0.042968 0.355570 0.978515 F\n0.144352 0.829520 0.666318 F\n0.077106 0.933830 0.082316 F\n0.281976 0.722442 0.762222 F\n0.425187 0.949391 0.792945 F\n0.275624 0.669121 0.587961 F\n0.187166 0.312207 0.716631 F\n0.423408 0.895724 0.619299 F\n0.166273 0.204419 0.543198 F\n0.218274 0.580434 0.068908 F\n0.341085 0.432032 0.627183 F\n0.558523 0.787288 0.713853 F\n0.340870 0.152866 0.668383 F\n0.171391 0.142121 0.063922 F\n0.507240 0.728891 0.422674 F\n0.514238 0.380573 0.751344 F\n0.485762 0.619427 0.248656 F\n0.492760 0.271109 0.577326 F\n0.828609 0.857879 0.936078 F\n0.659130 0.847134 0.331617 F\n0.441477 0.212712 0.286147 F\n0.658915 0.567968 0.372817 F\n0.781726 0.419566 0.931092 F\n0.833727 0.795581 0.456802 F\n0.576592 0.104276 0.380701 F\n0.812834 0.687793 0.283369 F\n0.724376 0.330879 0.412039 F\n0.574813 0.050609 0.207055 F\n0.718024 0.277558 0.237778 F\n0.922894 0.066170 0.917684 F\n0.855648 0.170480 0.333682 F\n0.957032 0.644430 0.021485 F\n0.936104 0.490003 0.104755 F\n0.865885 0.054076 0.072936 F\n",
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"formula_full": "As6 H18 C6 S18 F36",
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},
{
"id": "mp-1173602",
"created_at": "2022-09-04T14:39:23.714983Z",
"structure_string": "Na4 Mg12 Si16 H4 O48\n1.0\n10.596464 0.820183 1.575050\n0.620157 8.597391 4.769076\n-0.530749 -0.041107 10.305008\nNa Mg Si H O\n4 12 16 4 48\ndirect\n0.000000 0.500000 0.000000 Na\n0.249918 0.729009 0.541792 Na\n0.500000 0.500000 0.000000 Na\n0.750082 0.270991 0.458208 Na\n0.000000 0.000000 0.000000 Mg\n0.004364 0.820179 0.360051 Mg\n0.249980 0.087779 0.824426 Mg\n0.249947 0.254820 0.489878 Mg\n0.250058 0.909846 0.180336 Mg\n0.500000 0.000000 0.000000 Mg\n0.504119 0.180792 0.639789 Mg\n0.495881 0.819208 0.360211 Mg\n0.749942 0.090154 0.819664 Mg\n0.750053 0.745180 0.510122 Mg\n0.750020 0.912221 0.175574 Mg\n0.995636 0.179821 0.639949 Mg\n0.112998 0.122970 0.339896 Si\n0.112305 0.458662 0.654481 Si\n0.133946 0.636451 0.170512 Si\n0.134832 0.806972 0.827962 Si\n0.366110 0.192645 0.171228 Si\n0.364925 0.364917 0.828594 Si\n0.387089 0.537244 0.339081 Si\n0.387582 0.887096 0.654073 Si\n0.612418 0.112904 0.345927 Si\n0.612911 0.462756 0.660919 Si\n0.635075 0.635083 0.171406 Si\n0.633890 0.807355 0.828772 Si\n0.865168 0.193028 0.172038 Si\n0.866054 0.363549 0.829488 Si\n0.887695 0.541338 0.345519 Si\n0.887002 0.877030 0.660104 Si\n0.125040 0.207324 0.998127 H\n0.374776 0.794829 0.997970 H\n0.625224 0.205171 0.002030 H\n0.874960 0.792676 0.001873 H\n0.017067 0.538051 0.241207 O\n0.112225 0.134521 0.490952 O\n0.021551 0.772179 0.756158 O\n0.147937 0.107040 0.998619 O\n0.105422 0.802549 0.172945 O\n0.102743 0.611317 0.498942 O\n0.145104 0.289056 0.652928 O\n0.140782 0.660878 0.999305 O\n0.102879 0.975552 0.825815 O\n0.229915 0.225271 0.247540 O\n0.138286 0.955097 0.340327 O\n0.226812 0.464760 0.752738 O\n0.270416 0.528047 0.245975 O\n0.358746 0.339501 0.000083 O\n0.354884 0.058088 0.652831 O\n0.273047 0.782847 0.752268 O\n0.394656 0.024438 0.173016 O\n0.352096 0.894200 0.998651 O\n0.361901 0.704307 0.340294 O\n0.387606 0.374564 0.489865 O\n0.397017 0.198814 0.825798 O\n0.483111 0.220447 0.241676 O\n0.397107 0.889997 0.498440 O\n0.478246 0.471481 0.757015 O\n0.521754 0.528519 0.242985 O\n0.602893 0.110003 0.501560 O\n0.516889 0.779553 0.758324 O\n0.647904 0.105800 0.001349 O\n0.602983 0.801186 0.174202 O\n0.612394 0.625436 0.510135 O\n0.638099 0.295693 0.659706 O\n0.641254 0.660499 0.999917 O\n0.605344 0.975562 0.826984 O\n0.726953 0.217153 0.247732 O\n0.645116 0.941912 0.347169 O\n0.729584 0.471953 0.754025 O\n0.773188 0.535240 0.247262 O\n0.859218 0.339122 0.000695 O\n0.861714 0.044903 0.659673 O\n0.770085 0.774729 0.752460 O\n0.897121 0.024448 0.174185 O\n0.852063 0.892960 0.001381 O\n0.854896 0.710944 0.347072 O\n0.897257 0.388683 0.501058 O\n0.894578 0.197451 0.827055 O\n0.978449 0.227821 0.243842 O\n0.887775 0.865479 0.509048 O\n0.982933 0.461949 0.758793 O\n",
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"elements": [
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"formula_full": "Na4 Mg12 Si16 H4 O48",
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{
"id": "mp-1198599",
"created_at": "2022-09-04T14:39:23.575501Z",
"structure_string": "Ba6 Ti6 Si18 O54\n1.0\n5.815152 -10.072139 0.000000\n5.815152 10.072139 0.000000\n0.000000 0.000000 9.890418\nBa Ti Si O\n6 6 18 54\ndirect\n0.000000 0.000000 0.499794 Ba\n0.000000 0.000000 0.999794 Ba\n0.333333 0.666667 0.526598 Ba\n0.666667 0.333333 0.026598 Ba\n0.666667 0.333333 0.525764 Ba\n0.333333 0.666667 0.025764 Ba\n0.667016 0.666572 0.517225 Ti\n0.333428 0.000443 0.517225 Ti\n0.999557 0.332984 0.517225 Ti\n0.666572 0.667016 0.017225 Ti\n0.000443 0.333428 0.017225 Ti\n0.332984 0.999557 0.017225 Ti\n0.283481 0.163430 0.762243 Si\n0.836570 0.120051 0.762243 Si\n0.879949 0.716519 0.762243 Si\n0.163430 0.283481 0.262243 Si\n0.120051 0.836570 0.262243 Si\n0.716519 0.879949 0.262243 Si\n0.502750 0.452533 0.769389 Si\n0.547467 0.050217 0.769389 Si\n0.949783 0.497250 0.769389 Si\n0.452533 0.502750 0.269389 Si\n0.050217 0.547467 0.269389 Si\n0.497250 0.949783 0.269389 Si\n0.831377 0.617451 0.269474 Si\n0.382549 0.213926 0.269474 Si\n0.786074 0.168623 0.269474 Si\n0.617451 0.831377 0.769474 Si\n0.213926 0.382549 0.769474 Si\n0.168623 0.786074 0.769474 Si\n0.956458 0.772163 0.274434 O\n0.227837 0.184294 0.274434 O\n0.815706 0.043542 0.274434 O\n0.772163 0.956458 0.774434 O\n0.184294 0.227837 0.774434 O\n0.043542 0.815706 0.774434 O\n0.377916 0.482321 0.766142 O\n0.517679 0.895594 0.766142 O\n0.104406 0.622084 0.766142 O\n0.482321 0.377916 0.266142 O\n0.895594 0.517679 0.266142 O\n0.622084 0.104406 0.266142 O\n0.438220 0.288895 0.760372 O\n0.711105 0.149325 0.760372 O\n0.850675 0.561780 0.760372 O\n0.288895 0.438220 0.260372 O\n0.149325 0.711105 0.260372 O\n0.561780 0.850675 0.260372 O\n0.597284 0.511305 0.636965 O\n0.488695 0.085979 0.636965 O\n0.914021 0.402716 0.636965 O\n0.511305 0.597284 0.136965 O\n0.085979 0.488695 0.136965 O\n0.402716 0.914021 0.136965 O\n0.586309 0.745956 0.630693 O\n0.254044 0.840354 0.630693 O\n0.159646 0.413691 0.630693 O\n0.745956 0.586309 0.130693 O\n0.840354 0.254044 0.130693 O\n0.413691 0.159646 0.130693 O\n0.243345 0.076888 0.623743 O\n0.923112 0.166457 0.623743 O\n0.833543 0.756655 0.623743 O\n0.076888 0.243345 0.123743 O\n0.166457 0.923112 0.123743 O\n0.756655 0.833543 0.123743 O\n0.180345 0.927767 0.396300 O\n0.072233 0.252578 0.396300 O\n0.747422 0.819655 0.396300 O\n0.927767 0.180345 0.896300 O\n0.252578 0.072233 0.896300 O\n0.819655 0.747422 0.896300 O\n0.500211 0.585508 0.410209 O\n0.414492 0.914703 0.410209 O\n0.085297 0.499789 0.410209 O\n0.585508 0.500211 0.910209 O\n0.914703 0.414492 0.910209 O\n0.499789 0.085297 0.910209 O\n0.739830 0.577323 0.404660 O\n0.422677 0.162507 0.404660 O\n0.837493 0.260170 0.404660 O\n0.577323 0.739830 0.904660 O\n0.162507 0.422677 0.904660 O\n0.260170 0.837493 0.904660 O\n",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.417476 0.000000 0.021592\n0.000000 6.100445 0.000000\n0.029809 0.000000 14.315625\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.996023 0.499501 0.667157 Li\n0.999522 0.000838 0.999121 Li\n0.999522 0.499162 0.999121 Li\n0.997078 0.998697 0.333818 Li\n0.997078 0.501303 0.333818 Li\n0.996023 0.000499 0.667157 Li\n0.503066 0.999812 0.500472 Li\n0.503066 0.500188 0.500472 Li\n0.501458 0.999894 0.165454 Li\n0.501458 0.500106 0.165454 Li\n0.503192 0.999712 0.833705 Li\n0.503192 0.500288 0.833705 Li\n0.218474 0.750000 0.159275 Mn\n0.219209 0.750000 0.494028 Mn\n0.281903 0.250000 0.660648 Mn\n0.281327 0.250000 0.326384 Mn\n0.217330 0.750000 0.826655 Fe\n0.282735 0.250000 0.990681 Fe\n0.718887 0.750000 0.008449 Fe\n0.719327 0.750000 0.342027 Fe\n0.722770 0.750000 0.671274 Co\n0.780861 0.250000 0.839427 Co\n0.776997 0.250000 0.504828 Co\n0.780975 0.250000 0.172335 Co\n0.093072 0.250000 0.807463 P\n0.092829 0.250000 0.137747 P\n0.090025 0.250000 0.472912 P\n0.409126 0.750000 0.305392 P\n0.408757 0.750000 0.640079 P\n0.405456 0.750000 0.971712 P\n0.598101 0.250000 0.360539 P\n0.595490 0.250000 0.026772 P\n0.599248 0.250000 0.694797 P\n0.901936 0.750000 0.860321 P\n0.902350 0.750000 0.194460 P\n0.901785 0.750000 0.528155 P\n0.040511 0.750000 0.235789 O\n0.039940 0.750000 0.569283 O\n0.040821 0.750000 0.900723 O\n0.095563 0.250000 0.580319 O\n0.097524 0.250000 0.914632 O\n0.097168 0.250000 0.245319 O\n0.163461 0.048497 0.092453 O\n0.163461 0.451503 0.092453 O\n0.160224 0.048014 0.427489 O\n0.160224 0.451986 0.427489 O\n0.163956 0.046977 0.762868 O\n0.163956 0.453023 0.762868 O\n0.339706 0.547947 0.594155 O\n0.339706 0.952053 0.594155 O\n0.339156 0.547623 0.260862 O\n0.339156 0.952377 0.260862 O\n0.334288 0.547204 0.927731 O\n0.334288 0.952796 0.927731 O\n0.404531 0.750000 0.412992 O\n0.402813 0.750000 0.079135 O\n0.401821 0.750000 0.747376 O\n0.460378 0.250000 0.403030 O\n0.456500 0.250000 0.067207 O\n0.460285 0.250000 0.735260 O\n0.547556 0.750000 0.264318 O\n0.543664 0.750000 0.930319 O\n0.548885 0.750000 0.600241 O\n0.600768 0.250000 0.253121 O\n0.600033 0.250000 0.919372 O\n0.602376 0.250000 0.586512 O\n0.665864 0.047670 0.072042 O\n0.669139 0.047735 0.405598 O\n0.668300 0.046803 0.739973 O\n0.668300 0.453197 0.739973 O\n0.665864 0.452330 0.072042 O\n0.669139 0.452265 0.405598 O\n0.832263 0.545442 0.904725 O\n0.832263 0.954558 0.904725 O\n0.832511 0.545272 0.238926 O\n0.831288 0.546742 0.573428 O\n0.832511 0.954728 0.238926 O\n0.831288 0.953258 0.573428 O\n0.899225 0.750000 0.752371 O\n0.901126 0.750000 0.420617 O\n0.900279 0.750000 0.086865 O\n0.954486 0.250000 0.767170 O\n0.953286 0.250000 0.098441 O\n0.950500 0.250000 0.433279 O\n",
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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{
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