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{
"id": "mp-1111348",
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{
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"spacegroup": 82
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{
"id": "mp-761262",
"created_at": "2022-09-04T14:46:57.459031Z",
"structure_string": "Li4 Cu4 F12\n1.0\n4.999326 0.000000 0.000000\n0.002244 5.264514 0.000000\n0.039889 0.005053 8.600494\nLi Cu F\n4 4 12\ndirect\n0.498524 0.998011 0.312151 Li\n0.999919 0.002836 0.330815 Li\n0.491607 0.516276 0.832167 Li\n0.996241 0.497306 0.801740 Li\n0.001306 0.998855 0.651462 Cu\n0.001699 0.999541 0.004752 Cu\n0.500982 0.498555 0.504039 Cu\n0.501491 0.498086 0.151310 Cu\n0.222425 0.860327 0.167030 F\n0.221883 0.855190 0.490449 F\n0.182251 0.820578 0.827162 F\n0.681894 0.674129 0.328183 F\n0.719652 0.648961 0.991452 F\n0.722308 0.640733 0.665617 F\n0.278236 0.358568 0.666251 F\n0.282495 0.351507 0.991768 F\n0.318543 0.324271 0.328452 F\n0.822205 0.172108 0.827778 F\n0.779590 0.144688 0.492197 F\n0.776695 0.139677 0.167368 F\n",
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"volume": 226.35658836777884,
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"formula_full": "Li4 Cu4 F12",
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"formula_anonymous": "ABC3",
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"spacegroup": 1
},
{
"id": "mp-5338",
"created_at": "2022-09-04T14:47:02.415014Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.351544 0.000000 0.000000\n0.000000 7.516500 0.000000\n0.000000 0.000000 12.076788\nZn Se O\n8 8 24\ndirect\n0.865928 0.391098 0.594977 Zn\n0.365928 0.608902 0.905023 Zn\n0.634072 0.891098 0.405023 Zn\n0.134072 0.108902 0.094977 Zn\n0.134072 0.608902 0.405023 Zn\n0.634072 0.391098 0.094977 Zn\n0.365928 0.108902 0.594977 Zn\n0.865928 0.891098 0.905023 Zn\n0.889211 0.962314 0.642933 Se\n0.389211 0.037686 0.857067 Se\n0.610789 0.462314 0.357067 Se\n0.110789 0.537686 0.142933 Se\n0.110789 0.037686 0.357067 Se\n0.610789 0.962314 0.142933 Se\n0.389211 0.537686 0.642933 Se\n0.889211 0.462314 0.857067 Se\n0.014913 0.656328 0.906420 O\n0.514913 0.343672 0.593580 O\n0.485087 0.156328 0.093580 O\n0.985087 0.843672 0.406420 O\n0.985087 0.343672 0.093580 O\n0.485087 0.656328 0.406420 O\n0.514913 0.843672 0.906420 O\n0.014913 0.156328 0.593580 O\n0.657811 0.472832 0.934619 O\n0.157811 0.527168 0.565381 O\n0.842189 0.972832 0.065381 O\n0.342189 0.027168 0.434619 O\n0.342189 0.527168 0.065381 O\n0.842189 0.472832 0.434619 O\n0.157811 0.027168 0.934619 O\n0.657811 0.972832 0.565381 O\n0.796821 0.034251 0.769007 O\n0.296821 0.965749 0.730993 O\n0.703179 0.534251 0.230993 O\n0.203179 0.465749 0.269007 O\n0.203179 0.965749 0.230993 O\n0.703179 0.034251 0.269007 O\n0.296821 0.465749 0.769007 O\n0.796821 0.534251 0.730993 O\n",
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"Se",
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"volume": 576.5625308359911,
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"formula_full": "Zn8 Se8 O24",
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"updated_at": "2021-11-28T01:37:54.166000Z",
"spacegroup": 61
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{
"id": "mp-1105724",
"created_at": "2022-09-04T14:46:53.752003Z",
"structure_string": "Ba4 Er2 Ga2 Te10\n1.0\n2.261864 -10.233648 0.000000\n2.261864 10.233648 0.000000\n0.000000 0.000000 14.365201\nBa Er Ga Te\n4 2 2 10\ndirect\n0.127867 0.872133 0.819499 Ba\n0.872133 0.127867 0.319499 Ba\n0.121029 0.878971 0.182245 Ba\n0.878971 0.121029 0.682245 Ba\n0.205323 0.794677 0.519730 Er\n0.794677 0.205323 0.019730 Er\n0.440507 0.559493 0.924387 Ga\n0.559493 0.440507 0.424387 Ga\n0.351594 0.648406 0.502342 Te\n0.648406 0.351594 0.002342 Te\n0.295842 0.704158 0.162560 Te\n0.704158 0.295842 0.662560 Te\n0.312549 0.687451 0.867325 Te\n0.687451 0.312549 0.367325 Te\n0.501757 0.498243 0.763410 Te\n0.498243 0.501757 0.263410 Te\n0.046319 0.953681 0.533144 Te\n0.953681 0.046319 0.033144 Te\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.7411749624021455,
"density_atomic": 0.02706660837603326,
"volume": 665.0260627385627,
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"formula_full": "Ba4 Er2 Ga2 Te10",
"formula_reduced": "Ba2ErGaTe5",
"formula_anonymous": "ABC2D5",
"energy": -81.550842,
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"spacegroup": 36
},
{
"id": "mp-1101993",
"created_at": "2022-09-04T14:46:58.461083Z",
"structure_string": "Pr4 P4 Au2 O2\n1.0\n0.000000 -4.271858 0.000000\n-7.671950 -2.135929 0.000000\n-1.117039 -2.135929 -7.606007\nPr P Au O\n4 4 2 2\ndirect\n0.132412 0.688121 0.047055 Pr\n0.867588 0.311879 0.952945 Pr\n0.172087 0.269959 0.385867 Pr\n0.827913 0.730041 0.614133 Pr\n0.548444 0.546537 0.356574 P\n0.451556 0.453463 0.643426 P\n0.147639 0.972134 0.732589 P\n0.852361 0.027866 0.267411 P\n0.411609 0.874601 0.302181 Au\n0.588391 0.125399 0.697819 Au\n0.278335 0.369930 0.073399 O\n0.721665 0.630070 0.926601 O\n",
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],
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"density": 7.417259669926412,
"density_atomic": 0.04813954194160483,
"volume": 249.2753257718255,
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{
"id": "mp-1197684",
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"structure_string": "Na20 Al4 H32 O32\n1.0\n9.463854 0.000000 0.000000\n0.000000 9.463854 0.000000\n0.000000 0.000000 9.660960\nNa Al H O\n20 4 32 32\ndirect\n0.377582 0.869351 0.483238 Na\n0.622418 0.130649 0.983238 Na\n0.369351 0.122418 0.733238 Na\n0.630649 0.877582 0.233238 Na\n0.130649 0.622418 0.016762 Na\n0.869351 0.377582 0.516762 Na\n0.122418 0.369351 0.266762 Na\n0.877582 0.630649 0.766762 Na\n0.114460 0.628209 0.527824 Na\n0.885540 0.371791 0.027824 Na\n0.128209 0.385540 0.777824 Na\n0.871791 0.614460 0.277824 Na\n0.371791 0.885540 0.972176 Na\n0.628209 0.114460 0.472176 Na\n0.385540 0.128209 0.222176 Na\n0.614460 0.871791 0.722176 Na\n0.876085 0.876085 0.500000 Na\n0.123915 0.123915 0.000000 Na\n0.376085 0.623915 0.750000 Na\n0.623915 0.376085 0.250000 Na\n0.130854 0.869146 0.250000 Al\n0.869146 0.130854 0.750000 Al\n0.369146 0.369146 0.500000 Al\n0.630854 0.630854 0.000000 Al\n0.892786 0.952902 0.203632 H\n0.107214 0.047098 0.703632 H\n0.452902 0.607214 0.453632 H\n0.547098 0.392786 0.953632 H\n0.047098 0.107214 0.296368 H\n0.952902 0.892786 0.796368 H\n0.607214 0.452902 0.546368 H\n0.392786 0.547098 0.046368 H\n0.362657 0.782783 0.193805 H\n0.637343 0.217217 0.693805 H\n0.282783 0.137343 0.443805 H\n0.717217 0.862657 0.943805 H\n0.217217 0.637343 0.306195 H\n0.782783 0.362657 0.806195 H\n0.137343 0.282783 0.556195 H\n0.862657 0.717217 0.056195 H\n0.131942 0.968993 0.481074 H\n0.868058 0.031007 0.981074 H\n0.468993 0.368058 0.731074 H\n0.531007 0.631942 0.231074 H\n0.031007 0.868058 0.018926 H\n0.968993 0.131942 0.518926 H\n0.368058 0.468993 0.268926 H\n0.631942 0.531007 0.768926 H\n0.635593 0.762532 0.460931 H\n0.364407 0.237468 0.960931 H\n0.262532 0.864407 0.710931 H\n0.737468 0.135593 0.210931 H\n0.237468 0.364407 0.039069 H\n0.762532 0.635593 0.539069 H\n0.864407 0.262532 0.289069 H\n0.135593 0.737468 0.789069 H\n0.924382 0.863523 0.242360 O\n0.075618 0.136477 0.742360 O\n0.363523 0.575618 0.492360 O\n0.636477 0.424382 0.992360 O\n0.136477 0.075618 0.257640 O\n0.863523 0.924382 0.757640 O\n0.575618 0.363523 0.507640 O\n0.424382 0.636477 0.007640 O\n0.336163 0.871115 0.239813 O\n0.663837 0.128885 0.739813 O\n0.371115 0.163837 0.489813 O\n0.628885 0.836163 0.989813 O\n0.128885 0.663837 0.260187 O\n0.871115 0.336163 0.760187 O\n0.163837 0.371115 0.510187 O\n0.836163 0.628885 0.010187 O\n0.129405 0.869808 0.454308 O\n0.870595 0.130192 0.954308 O\n0.369808 0.370595 0.704308 O\n0.630192 0.629405 0.204308 O\n0.130192 0.870595 0.045692 O\n0.869808 0.129405 0.545692 O\n0.370595 0.369808 0.295692 O\n0.629405 0.630192 0.795692 O\n0.620702 0.863260 0.477582 O\n0.379298 0.136740 0.977582 O\n0.363260 0.879298 0.727582 O\n0.636740 0.120702 0.227582 O\n0.136740 0.379298 0.022418 O\n0.863260 0.620702 0.522418 O\n0.879298 0.363260 0.272418 O\n0.120702 0.636740 0.772418 O\n",
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"volume": 865.2793662230645,
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"formula_full": "Na20 Al4 H32 O32",
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{
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"structure_string": "K1 Mg14 Fe1 O16\n1.0\n8.631700 0.000000 0.000000\n0.000000 8.590973 0.000000\n0.000000 0.000000 4.392838\nK Mg Fe O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.254027 0.500000 Mg\n0.000000 0.745973 0.500000 Mg\n0.500000 0.251550 0.500000 Mg\n0.500000 0.748450 0.500000 Mg\n0.252721 0.000000 0.500000 Mg\n0.252206 0.500000 0.500000 Mg\n0.747279 0.000000 0.500000 Mg\n0.747794 0.500000 0.500000 Mg\n0.255755 0.252531 0.000000 Mg\n0.255755 0.747469 0.000000 Mg\n0.744245 0.252531 0.000000 Mg\n0.744245 0.747469 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.248147 0.000000 0.000000 O\n0.274956 0.500000 0.000000 O\n0.751853 0.000000 0.000000 O\n0.725044 0.500000 0.000000 O\n0.249436 0.247919 0.500000 O\n0.249436 0.752081 0.500000 O\n0.750564 0.247919 0.500000 O\n0.750564 0.752081 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.221672 0.000000 O\n0.000000 0.778328 0.000000 O\n0.500000 0.242353 0.000000 O\n0.500000 0.757647 0.000000 O\n",
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{
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{
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"structure_string": "Mn16 Si16 O48\n1.0\n-5.957361 5.957361 5.880916\n5.957361 -5.957361 5.880916\n5.957361 5.957361 -5.880916\nMn Si O\n16 16 48\ndirect\n0.258134 0.625654 0.115013 Mn\n0.749032 0.749032 0.000000 Mn\n0.393121 0.008134 0.132480 Mn\n0.510641 0.143121 0.884987 Mn\n0.999032 0.499032 0.500000 Mn\n0.875654 0.260641 0.867520 Mn\n0.625000 0.375000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.374346 0.489359 0.632480 Mn\n0.250968 0.250968 0.000000 Mn\n0.739359 0.606879 0.615013 Mn\n0.856879 0.741866 0.367520 Mn\n0.500968 0.000968 0.500000 Mn\n0.991866 0.124346 0.384987 Mn\n0.758420 0.120719 0.109258 Si\n0.899162 0.508420 0.137701 Si\n0.011461 0.649162 0.890742 Si\n0.370719 0.761461 0.862299 Si\n0.625000 0.875000 0.750000 Si\n0.879281 0.988539 0.637701 Si\n0.125000 0.875000 0.750000 Si\n0.238539 0.100838 0.609258 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.875000 0.250000 Si\n0.125000 0.375000 0.250000 Si\n0.350838 0.241580 0.362299 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.491580 0.629281 0.390742 Si\n0.750000 0.250000 0.500000 Si\n0.655845 0.674588 0.148428 O\n0.708545 0.072067 0.917194 O\n0.619485 0.159030 0.119697 O\n0.768677 0.986365 0.158264 O\n0.749788 0.369485 0.960455 O\n0.013003 0.944005 0.136749 O\n0.941310 0.279521 0.243797 O\n0.041351 0.458545 0.136478 O\n0.757417 0.405845 0.481257 O\n0.860413 0.518677 0.282312 O\n0.924588 0.276160 0.518743 O\n0.947513 0.691310 0.161789 O\n0.526160 0.507417 0.851572 O\n0.194005 0.557256 0.431002 O\n0.828101 0.610413 0.841736 O\n0.039333 0.499788 0.880303 O\n0.126254 0.763003 0.568998 O\n0.035724 0.697513 0.756203 O\n0.236365 0.578101 0.717688 O\n0.807256 0.876254 0.863251 O\n0.154873 0.791351 0.082806 O\n0.322067 0.904873 0.863522 O\n0.529521 0.785724 0.838211 O\n0.840970 0.960667 0.460455 O\n0.409030 0.789333 0.039545 O\n0.720479 0.964276 0.661789 O\n0.927933 0.845127 0.636478 O\n0.095127 0.958649 0.417194 O\n0.442744 0.873746 0.636749 O\n0.013635 0.171899 0.782312 O\n0.214276 0.052487 0.743797 O\n0.123746 0.986997 0.931002 O\n0.210667 0.250212 0.619697 O\n0.421899 0.139587 0.658264 O\n0.055995 0.192744 0.068998 O\n0.723840 0.242583 0.648428 O\n0.302487 0.058690 0.338211 O\n0.325412 0.473840 0.981257 O\n0.389587 0.231323 0.217688 O\n0.492583 0.344155 0.018743 O\n0.208649 0.291455 0.363522 O\n0.308690 0.470479 0.256203 O\n0.236997 0.805995 0.363251 O\n0.500212 0.380515 0.539545 O\n0.481323 0.763635 0.341736 O\n0.630515 0.590970 0.380303 O\n0.541455 0.677933 0.582806 O\n0.594155 0.075412 0.351572 O\n",
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"formula_full": "Mn16 Si16 O48",
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{
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"created_at": "2022-09-04T14:47:18.301729Z",
"structure_string": "Zn1 Ga2 S4\n1.0\n-2.620248 2.620248 5.435493\n2.620248 -2.620248 5.435493\n2.620248 2.620248 -5.435493\nZn Ga S\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.640791 0.640791 0.525592 S\n0.884801 0.359209 0.000000 S\n0.115199 0.115199 0.474408 S\n0.359209 0.884801 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:46:59.612014Z",
"structure_string": "Ca1 Nd2 Ti2 Mn2 O12\n1.0\n5.372140 0.000000 0.000000\n0.041787 5.438814 0.000000\n0.009794 0.034025 7.672894\nCa Nd Ti Mn O\n1 2 2 2 12\ndirect\n0.996265 0.963071 0.249623 Ca\n0.010121 0.042712 0.749846 Nd\n0.510795 0.455154 0.250369 Nd\n0.006623 0.508700 0.983896 Ti\n0.500812 0.982047 0.513346 Ti\n0.003798 0.498079 0.499368 Mn\n0.502433 0.994570 0.001116 Mn\n0.941268 0.493281 0.746667 O\n0.779355 0.210664 0.036475 O\n0.788439 0.216463 0.463833 O\n0.719140 0.722796 0.046591 O\n0.722808 0.717865 0.454666 O\n0.565797 0.984781 0.752695 O\n0.434948 0.012426 0.246273 O\n0.273872 0.275802 0.529395 O\n0.275032 0.273734 0.971677 O\n0.201307 0.791191 0.525098 O\n0.207193 0.797176 0.975129 O\n0.070434 0.509106 0.254231 O\n",
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]
}