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{
"id": "mp-1227987",
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"structure_string": "Ba2 Al2 Ga2 O8\n1.0\n2.652625 4.647575 0.000000\n-2.652625 4.647575 0.000000\n0.000000 0.158992 9.089119\nBa Al Ga O\n2 2 2 8\ndirect\n0.003710 0.997031 0.753717 Ba\n0.002969 0.996290 0.246283 Ba\n0.345904 0.322771 0.947218 Al\n0.677229 0.654096 0.052782 Al\n0.671906 0.658284 0.447579 Ga\n0.341716 0.328094 0.552421 Ga\n0.699699 0.616574 0.246075 O\n0.383426 0.300301 0.753925 O\n0.330040 0.669960 0.500000 O\n0.669608 0.998269 0.483924 O\n0.001731 0.330392 0.516076 O\n0.645764 0.354236 0.000000 O\n0.368000 0.996704 0.011147 O\n0.003296 0.632000 0.988853 O\n",
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{
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"structure_string": "Li15 Mn21 O43\n1.0\n-5.892821 0.000000 0.000000\n-2.785085 -5.194815 0.000000\n-0.398234 -0.389538 29.283188\nLi Mn O\n15 21 43\ndirect\n0.130141 0.119762 0.982832 Li\n0.467132 0.454794 0.819298 Li\n0.159468 0.697702 0.912188 Li\n0.791933 0.788785 0.649496 Li\n0.114079 0.115380 0.483094 Li\n0.191204 0.190032 0.669055 Li\n0.162128 0.180595 0.853678 Li\n0.440891 0.442016 0.321863 Li\n0.507099 0.506992 0.690138 Li\n0.666886 0.666105 0.415610 Li\n0.826521 0.833150 0.146792 Li\n0.845757 0.844164 0.515667 Li\n0.191321 0.185620 0.354569 Li\n0.509252 0.502457 0.185602 Li\n0.837864 0.839213 0.019212 Li\n0.514296 0.518618 0.001281 Mn\n0.658348 0.669834 0.916240 Mn\n0.849653 0.835035 0.836888 Mn\n0.003989 0.999196 0.749992 Mn\n0.687304 0.158073 0.914349 Mn\n0.492043 0.016408 0.746842 Mn\n0.334917 0.333704 0.584619 Mn\n0.022569 0.485387 0.746894 Mn\n0.831105 0.354229 0.581252 Mn\n0.510994 0.513238 0.500392 Mn\n0.354898 0.829703 0.581346 Mn\n0.156479 0.695103 0.413240 Mn\n0.491762 0.017150 0.246756 Mn\n0.838824 0.841911 0.335832 Mn\n0.674078 0.162864 0.415520 Mn\n0.998472 0.996889 0.249748 Mn\n0.163659 0.168509 0.165711 Mn\n0.337907 0.339190 0.082581 Mn\n0.016627 0.491933 0.246911 Mn\n0.836916 0.339661 0.083701 Mn\n0.338445 0.838248 0.084112 Mn\n0.511975 0.483352 0.884008 O\n0.787961 0.356973 0.956431 O\n0.363191 0.786384 0.957517 O\n0.952982 0.543370 0.874617 O\n0.538148 0.975216 0.876028 O\n0.831192 0.824626 0.716956 O\n0.117515 0.679460 0.789802 O\n0.799152 0.850516 0.951093 O\n0.689371 0.108403 0.789518 O\n0.995613 0.994441 0.872185 O\n0.317033 0.862357 0.715970 O\n0.864567 0.313236 0.715999 O\n0.164203 0.163929 0.550399 O\n0.464104 0.016344 0.619818 O\n0.167908 0.163682 0.784479 O\n0.017792 0.463453 0.619543 O\n0.333897 0.335651 0.710118 O\n0.644664 0.212169 0.545794 O\n0.213316 0.644675 0.545580 O\n0.480107 0.489828 0.385142 O\n0.776610 0.333178 0.460227 O\n0.504675 0.502801 0.617808 O\n0.330411 0.780732 0.459163 O\n0.666297 0.666969 0.537597 O\n0.001999 0.547591 0.374611 O\n0.808136 0.809466 0.215684 O\n0.547319 0.999868 0.373765 O\n0.117913 0.683039 0.287847 O\n0.851055 0.839030 0.449230 O\n0.024983 0.994628 0.378132 O\n0.683308 0.119612 0.287787 O\n0.308036 0.875206 0.209872 O\n0.013692 0.023378 0.122229 O\n0.876239 0.306992 0.210111 O\n0.150472 0.205950 0.047292 O\n0.184469 0.183245 0.284799 O\n0.453172 0.022489 0.123839 O\n0.012960 0.459671 0.124635 O\n0.318506 0.321543 0.201497 O\n0.665438 0.213154 0.042138 O\n0.214933 0.659956 0.043232 O\n0.524236 0.467451 0.118516 O\n0.672089 0.660932 0.051113 O\n",
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"formula_full": "Li15 Mn21 O43",
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"energy": -591.43468662,
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},
{
"id": "mp-684969",
"created_at": "2022-09-04T14:42:58.257217Z",
"structure_string": "Sc4 S6\n1.0\n5.547553 3.204074 0.000000\n-5.547553 3.204074 0.000000\n0.000000 2.124698 6.014517\nSc S\n4 6\ndirect\n0.666166 0.333834 0.500000 Sc\n0.333834 0.666166 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.908492 0.584984 0.743292 S\n0.584984 0.908492 0.743292 S\n0.261394 0.261394 0.745636 S\n0.091508 0.415016 0.256708 S\n0.738606 0.738607 0.254364 S\n0.415016 0.091508 0.256708 S\n",
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"formula_full": "Sc4 S6",
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"spacegroup": 12
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{
"id": "mp-725514",
"created_at": "2022-09-04T14:42:58.260433Z",
"structure_string": "Na13 Zr7 Si5 P7 O48\n1.0\n9.277631 0.000000 0.000000\n-4.638003 -8.158932 0.000000\n0.006434 5.301424 -15.167957\nNa Zr Si P O\n13 7 5 7 48\ndirect\n0.027850 0.032485 0.009860 Na\n0.227395 0.302896 0.075787 Na\n0.498525 0.504448 0.371227 Na\n0.436317 0.153650 0.069385 Na\n0.971200 0.932997 0.181625 Na\n0.551993 0.131790 0.302255 Na\n0.058322 0.865150 0.440617 Na\n0.035885 0.502172 0.898835 Na\n0.009329 0.472549 0.125432 Na\n0.929274 0.124235 0.557880 Na\n0.442828 0.859795 0.694075 Na\n0.062317 0.125212 0.809343 Na\n0.532744 0.856772 0.936317 Na\n0.531945 0.713430 0.174892 Zr\n0.719051 0.292327 0.573371 Zr\n0.029495 0.704617 0.681001 Zr\n0.971564 0.294215 0.326381 Zr\n0.282287 0.706914 0.426217 Zr\n0.472770 0.310053 0.815753 Zr\n0.776252 0.697466 0.926459 Zr\n0.271781 0.785475 0.231547 Si\n0.837606 0.500750 0.375024 Si\n0.761060 0.204877 0.016243 Si\n0.774545 0.795951 0.730646 Si\n0.333954 0.500532 0.872230 Si\n0.730230 0.791071 0.480800 P\n0.675099 0.503878 0.123410 P\n0.227538 0.199224 0.275362 P\n0.267627 0.208498 0.521472 P\n0.223075 0.798764 0.975776 P\n0.161542 0.502973 0.623111 P\n0.730577 0.205914 0.771549 P\n0.379903 0.391586 0.256666 O\n0.332977 0.775422 0.063041 O\n0.201114 0.966385 0.141953 O\n0.644058 0.630607 0.136530 O\n0.332480 0.789803 0.318299 O\n0.431913 0.769870 0.223522 O\n0.747853 0.367200 0.460963 O\n0.719975 0.638457 0.286569 O\n0.665011 0.009290 0.102515 O\n0.718019 0.597592 0.497095 O\n0.554358 0.800605 0.463321 O\n0.514460 0.356452 0.112551 O\n0.025900 0.646212 0.387219 O\n0.878708 0.403392 0.752333 O\n0.936015 0.187113 0.029589 O\n0.781461 0.410744 0.003496 O\n0.812991 0.975926 0.396937 O\n0.843966 0.797099 0.560280 O\n0.796148 0.376743 0.207154 O\n0.717055 0.001243 0.643435 O\n0.143741 0.643105 0.633300 O\n0.770381 0.660417 0.042429 O\n0.841858 0.795494 0.817897 O\n0.929386 0.799853 0.710939 O\n0.086126 0.188508 0.301418 O\n0.149688 0.192459 0.196597 O\n0.236523 0.342217 0.953565 O\n0.855220 0.335698 0.374231 O\n0.295486 0.012997 0.359367 O\n0.225314 0.659304 0.781657 O\n0.167480 0.202551 0.441326 O\n0.188041 0.015531 0.604389 O\n0.201734 0.623644 0.979096 O\n0.051286 0.810131 0.968209 O\n0.125103 0.566461 0.261546 O\n0.980306 0.368991 0.610475 O\n0.523184 0.650209 0.886482 O\n0.450128 0.214746 0.536817 O\n0.267636 0.396303 0.504432 O\n0.303320 0.999636 0.893101 O\n0.260468 0.356086 0.705237 O\n0.239357 0.640338 0.539659 O\n0.577439 0.193511 0.787660 O\n0.680617 0.200145 0.691950 O\n0.357350 0.385162 0.846134 O\n0.800193 0.024806 0.856246 O\n0.639057 0.217979 0.927893 O\n0.610220 0.604475 0.743996 O\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n-4.136287 0.000000 0.000000\n1.885210 5.550233 0.000000\n-0.044679 -1.956563 -16.058577\nMg Si\n8 12\ndirect\n0.358365 0.723593 0.246476 Mg\n0.641635 0.276407 0.753524 Mg\n0.179638 0.361534 0.056743 Mg\n0.820362 0.638466 0.943257 Mg\n0.919387 0.839481 0.740632 Mg\n0.080613 0.160519 0.259368 Mg\n0.680616 0.359248 0.560917 Mg\n0.319384 0.640752 0.439083 Mg\n0.493246 0.985201 0.077463 Si\n0.096858 0.214790 0.883306 Si\n0.903142 0.785210 0.116694 Si\n0.506754 0.014799 0.922537 Si\n0.245783 0.499810 0.674390 Si\n0.754217 0.500190 0.325610 Si\n0.923628 0.847526 0.545322 Si\n0.076372 0.152474 0.454678 Si\n0.442310 0.891965 0.626059 Si\n0.557690 0.108035 0.373941 Si\n0.693192 0.392788 0.173015 Si\n0.306808 0.607212 0.826985 Si\n",
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{
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"structure_string": "Rh8 O12\n1.0\n2.783717 0.000000 0.000000\n0.000000 8.334099 0.000000\n0.000000 0.000000 10.114193\nRh O\n8 12\ndirect\n0.250000 0.012954 0.373298 Rh\n0.250000 0.487046 0.873298 Rh\n0.750000 0.987046 0.626702 Rh\n0.750000 0.512954 0.126702 Rh\n0.250000 0.333092 0.509882 Rh\n0.250000 0.166908 0.009882 Rh\n0.750000 0.666908 0.490118 Rh\n0.750000 0.833092 0.990118 Rh\n0.250000 0.345716 0.142083 O\n0.250000 0.154284 0.642083 O\n0.750000 0.654284 0.857917 O\n0.750000 0.845716 0.357917 O\n0.250000 0.793915 0.612822 O\n0.250000 0.706085 0.112822 O\n0.750000 0.206085 0.387178 O\n0.750000 0.293915 0.887178 O\n0.250000 0.961740 0.894297 O\n0.250000 0.538260 0.394297 O\n0.750000 0.038260 0.105703 O\n0.750000 0.461740 0.605703 O\n",
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{
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"structure_string": "Ho10 Ti10 O34\n1.0\n3.833305 0.000000 0.000000\n0.000000 5.450927 0.000000\n0.000000 0.000000 31.749361\nHo Ti O\n10 10 34\ndirect\n0.000000 0.178378 0.017974 Ho\n0.000000 0.736032 0.699186 Ho\n0.000000 0.269598 0.792987 Ho\n0.000000 0.322961 0.569885 Ho\n0.000000 0.795719 0.891179 Ho\n0.500000 0.263968 0.199186 Ho\n0.500000 0.821622 0.517974 Ho\n0.500000 0.730402 0.292987 Ho\n0.500000 0.677039 0.069885 Ho\n0.500000 0.204281 0.391179 Ho\n0.000000 0.753550 0.205613 Ti\n0.000000 0.257144 0.296549 Ti\n0.000000 0.757774 0.382242 Ti\n0.000000 0.283130 0.468807 Ti\n0.500000 0.774027 0.619484 Ti\n0.500000 0.246450 0.705613 Ti\n0.500000 0.742856 0.796549 Ti\n0.500000 0.242226 0.882242 Ti\n0.500000 0.716870 0.968807 Ti\n0.000000 0.225973 0.119484 Ti\n0.000000 0.198370 0.717215 O\n0.000000 0.694906 0.797030 O\n0.000000 0.207053 0.871301 O\n0.000000 0.452736 0.070364 O\n0.000000 0.959098 0.081802 O\n0.000000 0.754904 0.963783 O\n0.000000 0.545825 0.161382 O\n0.000000 0.073431 0.176817 O\n0.000000 0.959842 0.267303 O\n0.000000 0.453062 0.241662 O\n0.500000 0.888092 0.850782 O\n0.500000 0.396766 0.824972 O\n0.500000 0.449053 0.007776 O\n0.500000 0.947180 0.018116 O\n0.500000 0.016759 0.927631 O\n0.500000 0.537453 0.912676 O\n0.500000 0.273255 0.126534 O\n0.500000 0.801630 0.217215 O\n0.500000 0.305094 0.297030 O\n0.500000 0.792947 0.371301 O\n0.500000 0.245096 0.463783 O\n0.500000 0.547264 0.570364 O\n0.500000 0.040902 0.581802 O\n0.500000 0.454175 0.661382 O\n0.500000 0.926569 0.676817 O\n0.500000 0.546938 0.741662 O\n0.500000 0.040158 0.767303 O\n0.000000 0.111908 0.350782 O\n0.000000 0.603234 0.324972 O\n0.000000 0.983241 0.427631 O\n0.000000 0.462547 0.412676 O\n0.000000 0.550947 0.507776 O\n0.000000 0.052820 0.518116 O\n0.000000 0.726745 0.626534 O\n",
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{
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{
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{
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{
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}