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{
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"elements": [
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{
"id": "mp-667363",
"created_at": "2022-09-04T14:42:42.614742Z",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:24.415000Z",
"spacegroup": 34
},
{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
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],
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"formula_full": "K20 Na12 Ta8 Nb24 O80",
"formula_reduced": "K5Na3Ta2Nb6O20",
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"updated_at": "2021-11-28T01:34:57.306000Z",
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},
{
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{
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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": [
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"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,
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"total_magnetization": 103.6583931,
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"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 1
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
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"elements": [
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"density": 4.058966966251043,
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"formula_full": "Sr4 Ca28 Mn32 O84",
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},
{
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"nelements": 4,
"elements": [
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"S",
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],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
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"energy": -1143.7968969,
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"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
},
{
"id": "mp-1247691",
"created_at": "2022-09-04T14:42:24.583848Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.768090725100312,
"density_atomic": 0.07336318660440144,
"volume": 1962.8373120771812,
"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1144.26745219,
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"band_gap": 0.0131999999999998,
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"total_magnetization": 103.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
}
]
}