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{
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"results": [
{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
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"elements": [
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"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
"volume": 1990.3511092235285,
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
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"energy": -1158.42475697,
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"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
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{
"id": "mp-775785",
"created_at": "2022-09-04T14:39:14.090902Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.718457 0.000000 0.000000\n-2.910777 8.224353 0.000000\n-2.875325 -4.107908 7.143780\nHf N O\n16 16 8\ndirect\n0.726244 0.968843 0.755899 Hf\n0.510668 0.500127 0.498968 Hf\n0.241967 0.779222 0.529680 Hf\n0.755115 0.721928 0.967811 Hf\n0.955881 0.250236 0.213379 Hf\n0.462161 0.242773 0.704730 Hf\n0.505940 0.995882 0.009355 Hf\n0.785971 0.534310 0.250112 Hf\n0.206557 0.472820 0.747682 Hf\n0.990029 0.001796 0.487923 Hf\n0.030261 0.743840 0.789813 Hf\n0.541471 0.752083 0.284453 Hf\n0.251371 0.292718 0.036404 Hf\n0.749465 0.214116 0.463970 Hf\n0.012105 0.501988 0.002902 Hf\n0.286206 0.031205 0.255160 Hf\n0.045479 0.538739 0.274580 N\n0.733168 0.961849 0.008131 N\n0.229856 0.989348 0.460839 N\n0.769118 0.734971 0.720156 N\n0.969717 0.227505 0.956901 N\n0.722959 0.270534 0.233244 N\n0.771645 0.008869 0.543463 N\n0.533420 0.489780 0.266603 N\n0.272193 0.729537 0.758539 N\n0.951887 0.466424 0.727839 N\n0.764255 0.771076 0.227472 N\n0.018154 0.239850 0.465404 N\n0.482111 0.951493 0.223725 N\n0.273343 0.544013 0.031358 N\n0.544163 0.276754 0.515025 N\n0.032211 0.775367 0.045894 N\n0.720281 0.447904 0.963876 O\n0.517467 0.050992 0.772900 O\n0.261632 0.038581 0.987232 O\n0.452077 0.728249 0.494487 O\n0.228526 0.260597 0.269872 O\n0.242110 0.225650 0.776136 O\n0.465917 0.506106 0.742562 O\n0.986896 0.761929 0.535517 O\n",
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{
"id": "mp-1182211",
"created_at": "2022-09-04T14:39:14.161915Z",
"structure_string": "Ba2 Yb2 Co8 O14\n1.0\n6.335138 0.000000 0.000000\n-3.075524 5.570007 0.000000\n-0.057167 -0.033854 10.268417\nBa Yb Co O\n2 2 8 14\ndirect\n0.665154 0.356473 0.500046 Ba\n0.353242 0.672792 0.999186 Ba\n0.665766 0.334971 0.868851 Yb\n0.330482 0.665653 0.367412 Yb\n0.184988 0.336376 0.680971 Co\n0.337207 0.182861 0.183193 Co\n0.840943 0.662892 0.183214 Co\n0.009220 0.002702 0.942595 Co\n0.162683 0.810293 0.685919 Co\n0.665336 0.839751 0.681784 Co\n0.812694 0.160444 0.183424 Co\n0.992341 0.008581 0.443628 Co\n0.103516 0.789501 0.500067 O\n0.471126 0.982023 0.748669 O\n0.317242 0.225118 0.992395 O\n0.490034 0.983640 0.222721 O\n0.207207 0.317382 0.489752 O\n0.520147 0.508171 0.725949 O\n0.008381 0.998903 0.750588 O\n0.000856 0.492201 0.736278 O\n0.004468 0.475450 0.227731 O\n0.795879 0.117586 0.997588 O\n0.525137 0.499460 0.254574 O\n0.676463 0.886603 0.491969 O\n0.996331 0.003549 0.251153 O\n0.863158 0.686627 0.991749 O\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.424867 0.164983 -2.888169\n-2.532682 9.565303 -1.744844\n-0.366008 -0.569116 9.901206\nSr Mg Te O\n6 1 8 22\ndirect\n0.279552 0.004514 0.147775 Sr\n0.711386 0.938011 0.884174 Sr\n0.822778 0.050476 0.335455 Sr\n0.145192 0.882255 0.692804 Sr\n0.323417 0.547472 0.608731 Sr\n0.677966 0.495099 0.342987 Sr\n0.276337 0.192393 0.612403 Mg\n0.057462 0.305521 0.236769 Te\n0.915173 0.627678 0.768611 Te\n0.017048 0.194086 0.812054 Te\n0.974338 0.751781 0.229230 Te\n0.440658 0.687198 0.033432 Te\n0.559629 0.307569 0.934940 Te\n0.492863 0.822328 0.463754 Te\n0.629293 0.276044 0.575135 Te\n0.001185 0.593503 0.614586 O\n0.992501 0.461750 0.322651 O\n0.431409 0.632054 0.349738 O\n0.586912 0.461449 0.555119 O\n0.820030 0.169552 0.122336 O\n0.158417 0.761979 0.923098 O\n0.758616 0.106799 0.741542 O\n0.277211 0.879826 0.338179 O\n0.401561 0.803299 0.610444 O\n0.591007 0.190470 0.364902 O\n0.036311 0.111601 0.625590 O\n0.962040 0.842866 0.410708 O\n0.459300 0.326742 0.076293 O\n0.484601 0.722819 0.870839 O\n0.524965 0.877209 0.161319 O\n0.425342 0.117384 0.800645 O\n0.935370 0.897554 0.135254 O\n0.095245 0.058811 0.912337 O\n0.140521 0.240454 0.415029 O\n0.807431 0.773069 0.710856 O\n0.689853 0.640262 0.138748 O\n0.391525 0.379075 0.781258 O\n",
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{
"id": "mp-1076680",
"created_at": "2022-09-04T14:39:14.434742Z",
"structure_string": "Sr16 Ca16 Ti8 Mn24 O80\n1.0\n-0.004546 -0.011969 11.082246\n11.283434 0.002135 -0.004575\n-5.636247 15.608809 -5.555274\nSr Ca Ti Mn O\n16 16 8 24 80\ndirect\n0.309344 0.560740 0.610247 Sr\n0.807639 0.060284 0.608166 Sr\n0.809997 0.560045 0.609948 Sr\n0.196670 0.437056 0.388448 Sr\n0.192400 0.437383 0.889068 Sr\n0.697551 0.438950 0.387567 Sr\n0.699264 0.935817 0.386524 Sr\n0.695443 0.936205 0.888325 Sr\n0.060292 0.298799 0.609919 Sr\n0.060183 0.798951 0.609190 Sr\n0.558334 0.300248 0.609963 Sr\n0.559976 0.797094 0.610002 Sr\n0.446611 0.201159 0.386998 Sr\n0.440930 0.198891 0.886013 Sr\n0.947474 0.199418 0.388416 Sr\n0.948752 0.204883 0.889911 Sr\n0.300417 0.070893 0.109566 Ca\n0.305104 0.061294 0.605328 Ca\n0.304422 0.563467 0.112861 Ca\n0.803624 0.067376 0.108463 Ca\n0.802677 0.568619 0.114403 Ca\n0.194556 0.933310 0.391086 Ca\n0.196754 0.936645 0.892606 Ca\n0.698784 0.438372 0.894498 Ca\n0.055594 0.288191 0.109142 Ca\n0.051642 0.800369 0.112674 Ca\n0.548000 0.291058 0.108960 Ca\n0.554247 0.794311 0.109766 Ca\n0.447981 0.704269 0.391187 Ca\n0.443039 0.705542 0.891254 Ca\n0.947030 0.706933 0.392185 Ca\n0.943604 0.701900 0.893152 Ca\n0.003537 0.997866 0.998527 Ti\n0.006187 0.504834 0.009051 Ti\n0.501354 0.996586 0.000989 Ti\n0.503081 0.997610 0.497994 Ti\n0.503312 0.503051 0.001595 Ti\n0.253356 0.751854 0.004506 Ti\n0.751077 0.254132 0.002221 Ti\n0.755082 0.749358 0.001914 Ti\n0.006620 0.996803 0.498019 Mn\n0.004310 0.500765 0.498263 Mn\n0.503883 0.500841 0.498570 Mn\n0.255534 0.252139 0.001964 Mn\n0.254529 0.245951 0.499135 Mn\n0.255575 0.750165 0.498262 Mn\n0.753348 0.249235 0.497970 Mn\n0.755196 0.748028 0.497241 Mn\n0.105268 0.090968 0.246629 Mn\n0.113482 0.092282 0.750089 Mn\n0.109100 0.595981 0.249989 Mn\n0.115631 0.603281 0.754234 Mn\n0.604229 0.090851 0.242907 Mn\n0.607529 0.100748 0.749062 Mn\n0.609163 0.591923 0.246361 Mn\n0.612917 0.595721 0.754583 Mn\n0.355559 0.406845 0.248510 Mn\n0.366738 0.407054 0.752563 Mn\n0.356966 0.902081 0.247738 Mn\n0.360878 0.903668 0.749765 Mn\n0.856245 0.404814 0.246033 Mn\n0.858915 0.411169 0.756732 Mn\n0.862381 0.903296 0.245843 Mn\n0.865628 0.903594 0.750371 Mn\n0.127927 0.115790 0.490635 O\n0.123582 0.112577 0.993470 O\n0.121874 0.625428 0.485394 O\n0.124412 0.625957 0.988575 O\n0.622557 0.119835 0.490425 O\n0.628363 0.125438 0.993560 O\n0.621258 0.622676 0.487723 O\n0.629040 0.621346 0.987631 O\n0.131329 0.390532 0.015947 O\n0.134251 0.371733 0.504897 O\n0.142524 0.880616 0.018509 O\n0.137240 0.880200 0.506402 O\n0.642816 0.383368 0.019334 O\n0.630356 0.375498 0.502675 O\n0.641511 0.877964 0.016734 O\n0.630702 0.875770 0.504872 O\n0.370311 0.111824 0.486248 O\n0.378088 0.109297 0.990960 O\n0.375520 0.621324 0.488397 O\n0.379999 0.621030 0.987662 O\n0.876278 0.120739 0.494249 O\n0.877735 0.118194 0.993086 O\n0.873264 0.623703 0.488679 O\n0.876271 0.617633 0.987868 O\n0.394102 0.394037 0.017686 O\n0.380024 0.375360 0.503489 O\n0.392586 0.884362 0.018329 O\n0.383508 0.882694 0.509844 O\n0.887539 0.389444 0.017403 O\n0.879129 0.376195 0.503623 O\n0.891841 0.883675 0.017253 O\n0.884029 0.876879 0.504727 O\n0.082731 0.089642 0.132907 O\n0.080500 0.077818 0.632822 O\n0.080089 0.603235 0.128845 O\n0.072807 0.583012 0.632238 O\n0.584706 0.093199 0.128706 O\n0.574057 0.083656 0.625077 O\n0.586745 0.600251 0.127404 O\n0.572895 0.578530 0.630826 O\n0.434880 0.417684 0.364095 O\n0.461020 0.412461 0.877520 O\n0.445070 0.907047 0.369551 O\n0.454895 0.908287 0.876952 O\n0.934707 0.414790 0.361509 O\n0.944438 0.416287 0.872516 O\n0.948377 0.909397 0.367565 O\n0.954003 0.904009 0.876432 O\n0.335954 0.292464 0.137936 O\n0.326631 0.287814 0.630463 O\n0.332411 0.776056 0.126575 O\n0.320245 0.790801 0.627039 O\n0.836367 0.288641 0.130370 O\n0.825011 0.309433 0.641501 O\n0.836604 0.777737 0.126566 O\n0.823165 0.793939 0.627534 O\n0.184682 0.195614 0.361738 O\n0.190795 0.204808 0.864669 O\n0.203668 0.713773 0.369520 O\n0.207519 0.721206 0.877112 O\n0.682999 0.189185 0.358506 O\n0.699199 0.219103 0.878436 O\n0.698317 0.702424 0.367607 O\n0.711803 0.713662 0.876329 O\n0.422304 0.069299 0.238715 O\n0.420008 0.072049 0.744032 O\n0.422116 0.569177 0.247436 O\n0.432578 0.583034 0.759975 O\n0.923560 0.073192 0.239607 O\n0.938051 0.072436 0.751433 O\n0.922101 0.571336 0.249041 O\n0.934362 0.574029 0.761204 O\n0.171824 0.419056 0.239635 O\n0.185314 0.437647 0.752891 O\n0.170278 0.927966 0.247885 O\n0.181947 0.932568 0.760935 O\n0.672017 0.416554 0.238103 O\n0.682895 0.425924 0.760403 O\n0.674438 0.929041 0.239172 O\n0.686002 0.937646 0.752919 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.276086551791369,
"density_atomic": 0.07380079841802233,
"volume": 1951.1984028188353,
"volume_molar": 8.159994050320977,
"formula_full": "Sr16 Ca16 Ti8 Mn24 O80",
"formula_reduced": "Sr2Ca2TiMn3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1143.61706866,
"energy_per_atom": -7.941785199027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.62506866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.6583931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 1
},
{
"id": "mp-1173817",
"created_at": "2022-09-04T14:39:14.352461Z",
"structure_string": "Na1 Al1 H22 C10 N2 O12\n1.0\n7.336928 -0.216970 5.760749\n2.729349 7.010462 5.507747\n0.144279 -0.309367 9.804012\nNa Al H C N O\n1 1 22 10 2 12\ndirect\n0.028253 0.972090 0.026102 Na\n0.485168 0.521380 0.494624 Al\n0.186736 0.272848 0.153296 H\n0.333935 0.228988 0.391099 H\n0.189443 0.332965 0.844801 H\n0.363762 0.784329 0.190608 H\n0.773526 0.190746 0.354913 H\n0.159800 0.825257 0.669618 H\n0.624831 0.314491 0.809221 H\n0.839647 0.646334 0.209761 H\n0.944359 0.407286 0.700157 H\n0.619804 0.836793 0.889847 H\n0.826537 0.804548 0.467000 H\n0.821561 0.451744 0.897092 H\n0.267026 0.054601 0.326688 H\n0.026330 0.233040 0.534923 H\n0.944042 0.595747 0.684150 H\n0.209606 0.446627 0.263310 H\n0.541996 0.623740 0.837404 H\n0.706065 0.941613 0.918598 H\n0.452014 0.313736 0.147886 H\n0.570745 0.881725 0.553881 H\n0.817067 0.922141 0.697768 H\n0.854066 0.719775 0.890138 H\n0.234342 0.204554 0.259750 C\n0.308701 0.302273 0.268096 C\n0.231669 0.750422 0.315330 C\n0.298231 0.244477 0.753688 C\n0.747195 0.314861 0.238014 C\n0.235802 0.714871 0.758880 C\n0.709936 0.768323 0.249993 C\n0.746869 0.322338 0.669593 C\n0.683747 0.629543 0.718159 C\n0.749495 0.855005 0.848462 C\n0.693356 0.787535 0.571814 N\n0.857197 0.518609 0.750082 N\n0.079818 0.814400 0.300340 O\n0.267047 0.111049 0.789264 O\n0.247145 0.644970 0.468527 O\n0.450529 0.290994 0.615619 O\n0.824679 0.292575 0.087060 O\n0.640075 0.471815 0.265541 O\n0.350720 0.560440 0.721699 O\n0.205451 0.743270 0.885497 O\n0.542369 0.742110 0.364187 O\n0.729721 0.384373 0.527266 O\n0.732210 0.917611 0.185838 O\n0.925780 0.234435 0.664318 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"Al",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-Na-O",
"density": 1.3377983179927575,
"density_atomic": 0.0938020742571041,
"volume": 511.71576300579216,
"volume_molar": 6.420050737357669,
"formula_full": "Na1 Al1 H22 C10 N2 O12",
"formula_reduced": "NaAlH22C10(NO6)2",
"formula_anonymous": "ABC2D10E12F22",
"energy": -288.87443045000003,
"energy_per_atom": -6.018217301041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.90843045,
"band_gap": 0.0547999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.349000Z",
"spacegroup": 1
}
]
}