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{
"id": "mp-1196351",
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"structure_string": "Mg4 B24 H56 O68\n1.0\n10.156318 0.000000 0.000000\n0.000000 11.423420 0.000000\n0.000000 4.412849 12.073211\nMg B H O\n4 24 56 68\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.627173 0.484919 0.225124 B\n0.127173 0.015081 0.774876 B\n0.372827 0.515081 0.774876 B\n0.872827 0.984919 0.225124 B\n0.617136 0.712085 0.082394 B\n0.117136 0.787915 0.917606 B\n0.382864 0.287915 0.917606 B\n0.882864 0.212085 0.082394 B\n0.404245 0.602992 0.185031 B\n0.904245 0.897008 0.814969 B\n0.595755 0.397008 0.814969 B\n0.095755 0.102992 0.185031 B\n0.449174 0.442964 0.368778 B\n0.949174 0.057036 0.631222 B\n0.550826 0.557036 0.631222 B\n0.050826 0.942964 0.368778 B\n0.425441 0.834924 0.106663 B\n0.925441 0.665076 0.893337 B\n0.574559 0.165076 0.893337 B\n0.074559 0.334924 0.106663 B\n0.825021 0.616904 0.174336 B\n0.325021 0.883096 0.825664 B\n0.174979 0.383096 0.825664 B\n0.674979 0.116904 0.174336 B\n0.678257 0.362430 0.141289 H\n0.178257 0.137570 0.858711 H\n0.321743 0.637570 0.858711 H\n0.821743 0.862430 0.141289 H\n0.280241 0.507421 0.109697 H\n0.780241 0.992579 0.890303 H\n0.719759 0.492579 0.890303 H\n0.219759 0.007421 0.109697 H\n0.676207 0.696719 0.934283 H\n0.176207 0.803281 0.065717 H\n0.323793 0.303281 0.065717 H\n0.823793 0.196719 0.934283 H\n0.477518 0.336185 0.525123 H\n0.977518 0.163815 0.474877 H\n0.522482 0.663815 0.474877 H\n0.022482 0.836185 0.525123 H\n0.998051 0.700507 0.122645 H\n0.498051 0.799493 0.877355 H\n0.001949 0.299493 0.877355 H\n0.501949 0.200507 0.122645 H\n0.405645 0.023550 0.034874 H\n0.905645 0.476450 0.965126 H\n0.594355 0.976450 0.965126 H\n0.094355 0.523550 0.034874 H\n0.696456 0.973007 0.662558 H\n0.196456 0.526993 0.337442 H\n0.303544 0.026993 0.337442 H\n0.803544 0.473007 0.662558 H\n0.551450 0.950399 0.714432 H\n0.051450 0.549601 0.285568 H\n0.448550 0.049601 0.285568 H\n0.948550 0.450399 0.714432 H\n0.392948 0.756085 0.613315 H\n0.892948 0.743915 0.386685 H\n0.607052 0.243915 0.386685 H\n0.107052 0.256085 0.613315 H\n0.283002 0.854477 0.552166 H\n0.783002 0.645523 0.447834 H\n0.716998 0.145523 0.447834 H\n0.216998 0.354477 0.552166 H\n0.321832 0.063128 0.624353 H\n0.821832 0.436872 0.375647 H\n0.678168 0.936872 0.375647 H\n0.178168 0.563128 0.624353 H\n0.277746 0.138974 0.500945 H\n0.777746 0.361026 0.499055 H\n0.722254 0.861026 0.499055 H\n0.222254 0.638974 0.500945 H\n0.867005 0.680306 0.615720 H\n0.367005 0.819694 0.384280 H\n0.132995 0.319694 0.384280 H\n0.632995 0.180306 0.615720 H\n0.853715 0.779591 0.673988 H\n0.353715 0.720409 0.326012 H\n0.146285 0.220409 0.326012 H\n0.646285 0.279591 0.673988 H\n0.611089 0.423829 0.142098 O\n0.111089 0.076171 0.857902 O\n0.388911 0.576171 0.857902 O\n0.888911 0.923829 0.142098 O\n0.366935 0.549899 0.101247 O\n0.866935 0.950101 0.898753 O\n0.633065 0.450101 0.898753 O\n0.133065 0.049899 0.101247 O\n0.595512 0.680343 0.978878 O\n0.095512 0.819657 0.021122 O\n0.404488 0.319657 0.021122 O\n0.904488 0.180343 0.978878 O\n0.407860 0.386989 0.476542 O\n0.907860 0.113011 0.523458 O\n0.592140 0.613011 0.523458 O\n0.092140 0.886989 0.476542 O\n0.960525 0.624063 0.177753 O\n0.460525 0.875937 0.822247 O\n0.039475 0.375937 0.822247 O\n0.539475 0.124063 0.177753 O\n0.362127 0.947539 0.085365 O\n0.862127 0.552461 0.914635 O\n0.637873 0.052461 0.914635 O\n0.137873 0.447539 0.085365 O\n0.554341 0.610027 0.178808 O\n0.054341 0.889973 0.821192 O\n0.445659 0.389973 0.821192 O\n0.945659 0.110027 0.178808 O\n0.766024 0.508991 0.240586 O\n0.266024 0.991009 0.759414 O\n0.233976 0.491009 0.759414 O\n0.733976 0.008991 0.240586 O\n0.756017 0.717208 0.105230 O\n0.256017 0.782792 0.894770 O\n0.243983 0.282792 0.894770 O\n0.743983 0.217208 0.105230 O\n0.551612 0.830775 0.069469 O\n0.051612 0.669225 0.930531 O\n0.448388 0.169225 0.930531 O\n0.948388 0.330775 0.069469 O\n0.354444 0.730440 0.164781 O\n0.854444 0.769560 0.835219 O\n0.645556 0.269560 0.835219 O\n0.145556 0.230440 0.164781 O\n0.364333 0.527992 0.297760 O\n0.864333 0.972008 0.702240 O\n0.635667 0.472008 0.702240 O\n0.135667 0.027992 0.297760 O\n0.568744 0.414117 0.332486 O\n0.068744 0.085883 0.667514 O\n0.431256 0.585883 0.667514 O\n0.931256 0.914117 0.332486 O\n0.602007 0.992107 0.644342 O\n0.102007 0.507893 0.355658 O\n0.397993 0.007893 0.355658 O\n0.897993 0.492107 0.644342 O\n0.354214 0.099707 0.546817 O\n0.854214 0.400293 0.453183 O\n0.645786 0.900293 0.453183 O\n0.145786 0.599707 0.546817 O\n0.372384 0.846099 0.583281 O\n0.872384 0.653901 0.416719 O\n0.627616 0.153901 0.416719 O\n0.127616 0.346099 0.583281 O\n0.861101 0.770729 0.600908 O\n0.361101 0.729271 0.399092 O\n0.138899 0.229271 0.399092 O\n0.638899 0.270729 0.600908 O\n",
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"elements": [
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"formula_full": "Mg4 B24 H56 O68",
"formula_reduced": "MgB6H14O17",
"formula_anonymous": "AB6C14D17",
"energy": -997.85015189,
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"updated_at": "2021-11-28T01:36:14.155000Z",
"spacegroup": 14
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{
"id": "mp-680432",
"created_at": "2022-09-04T14:41:55.727125Z",
"structure_string": "Sr40 Al24 O76\n1.0\n7.918401 0.000000 0.000000\n-0.008640 15.906865 0.000000\n-3.943631 -4.112825 16.964044\nSr Al O\n40 24 76\ndirect\n0.375240 0.323489 0.250580 Sr\n0.999788 0.882042 0.498207 Sr\n0.624600 0.172728 0.748951 Sr\n0.391570 0.832340 0.871133 Sr\n0.374564 0.828623 0.251751 Sr\n0.522002 0.667972 0.128295 Sr\n0.366725 0.562506 0.259258 Sr\n0.581203 0.925023 0.760895 Sr\n0.244676 0.025996 0.000021 Sr\n0.820585 0.575045 0.240174 Sr\n0.157165 0.750124 0.000148 Sr\n0.163949 0.477212 0.373326 Sr\n0.177241 0.424199 0.760015 Sr\n0.629605 0.437590 0.739306 Sr\n0.477809 0.333000 0.871946 Sr\n0.497576 0.382943 0.499134 Sr\n0.755890 0.974409 0.999354 Sr\n0.836937 0.522565 0.626103 Sr\n0.023547 0.347539 0.499508 Sr\n0.207623 0.977328 0.373524 Sr\n0.716176 0.750809 0.998215 Sr\n0.123667 0.671497 0.748460 Sr\n0.872664 0.822538 0.250587 Sr\n0.874609 0.328410 0.252693 Sr\n0.106825 0.936962 0.738182 Sr\n0.788684 0.022291 0.626907 Sr\n0.758475 0.528331 0.002321 Sr\n0.522906 0.150541 0.500468 Sr\n0.501543 0.618320 0.501577 Sr\n0.996330 0.118162 0.502455 Sr\n0.243068 0.472880 0.998244 Sr\n0.606069 0.168265 0.129229 Sr\n0.840896 0.249926 0.000146 Sr\n0.975068 0.650399 0.499605 Sr\n0.473686 0.849224 0.500635 Sr\n0.624510 0.676908 0.748885 Sr\n0.891264 0.062511 0.260314 Sr\n0.282492 0.249660 0.000505 Sr\n0.417011 0.074638 0.239525 Sr\n0.125313 0.176249 0.749176 Sr\n0.520820 0.911066 0.113062 Al\n0.914617 0.848747 0.852632 Al\n0.699923 0.462164 0.387844 Al\n0.785779 0.784900 0.642733 Al\n0.141948 0.715016 0.357382 Al\n0.935482 0.348819 0.852017 Al\n0.302344 0.262388 0.630213 Al\n0.685633 0.962136 0.387922 Al\n0.043637 0.433620 0.128193 Al\n0.855406 0.284625 0.642235 Al\n0.062594 0.651786 0.147639 Al\n0.212084 0.215367 0.357368 Al\n0.406813 0.589709 0.886607 Al\n0.312288 0.037909 0.611671 Al\n0.670900 0.237626 0.370828 Al\n0.953946 0.567157 0.871137 Al\n0.299288 0.538301 0.611780 Al\n0.696038 0.737662 0.370416 Al\n0.083312 0.151503 0.147941 Al\n0.478356 0.089819 0.886705 Al\n0.915042 0.066304 0.870729 Al\n0.326620 0.762772 0.629614 Al\n0.591975 0.410991 0.113121 Al\n0.083916 0.932532 0.128811 Al\n0.504667 0.878052 0.009963 O\n0.552631 0.771346 0.626987 O\n0.243702 0.485431 0.510609 O\n0.269663 0.985085 0.510717 O\n0.907248 0.462261 0.888199 O\n0.224798 0.713847 0.129123 O\n0.775030 0.286023 0.871544 O\n0.412059 0.316853 0.725935 O\n0.473130 0.472014 0.355295 O\n0.238745 0.819287 0.371000 O\n0.566795 0.329980 0.164004 O\n0.094045 0.785877 0.871146 O\n0.920751 0.073768 0.774139 O\n0.839682 0.866489 0.599447 O\n0.508839 0.007191 0.664163 O\n0.686655 0.181778 0.275284 O\n0.091548 0.360386 0.047018 O\n0.818270 0.433750 0.123352 O\n0.345048 0.151547 0.621463 O\n0.631002 0.015216 0.146673 O\n0.161357 0.134391 0.402271 O\n0.313098 0.817930 0.725671 O\n0.501824 0.375673 0.010646 O\n0.144014 0.166195 0.253345 O\n0.020538 0.037612 0.112757 O\n0.090597 0.538369 0.110439 O\n0.837582 0.669078 0.124787 O\n0.179027 0.568357 0.874475 O\n0.720956 0.348525 0.377605 O\n0.115231 0.029205 0.642937 O\n0.276036 0.651722 0.621279 O\n0.444048 0.230224 0.371983 O\n0.907109 0.639523 0.952906 O\n0.155761 0.508880 0.665309 O\n0.846836 0.490607 0.335354 O\n0.711823 0.832524 0.875819 O\n0.663137 0.710860 0.455257 O\n0.077742 0.923894 0.225004 O\n0.729437 0.014630 0.489175 O\n0.306475 0.931587 0.126147 O\n0.043038 0.139001 0.952397 O\n0.515444 0.514925 0.146794 O\n0.903988 0.213588 0.129076 O\n0.487379 0.990948 0.335024 O\n0.365732 0.986219 0.854136 O\n0.107128 0.665748 0.253151 O\n0.853926 0.833716 0.747220 O\n0.956010 0.860700 0.046125 O\n0.128644 0.319328 0.370755 O\n0.336497 0.291956 0.546614 O\n0.434115 0.670943 0.836449 O\n0.852274 0.574600 0.774528 O\n0.073743 0.270373 0.627637 O\n0.653881 0.848305 0.377504 O\n0.924616 0.729352 0.372987 O\n0.888297 0.332992 0.746364 O\n0.979193 0.962002 0.889213 O\n0.497418 0.124326 0.989851 O\n0.692187 0.067295 0.872931 O\n0.208407 0.791157 0.545890 O\n0.763141 0.366302 0.597665 O\n0.526988 0.529002 0.643319 O\n0.867431 0.680378 0.629686 O\n0.756233 0.515836 0.488719 O\n0.587674 0.681365 0.274667 O\n0.759305 0.180099 0.628484 O\n0.495490 0.624647 0.989242 O\n0.161104 0.332497 0.874376 O\n0.286400 0.168233 0.124496 O\n0.144665 0.426154 0.224764 O\n0.234737 0.633718 0.402311 O\n0.787574 0.210604 0.455248 O\n0.882266 0.971972 0.356636 O\n0.401744 0.170983 0.836457 O\n0.480863 0.485340 0.852204 O\n0.597368 0.829369 0.162751 O\n",
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"formula_full": "Sr40 Al24 O76",
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"updated_at": "2021-11-28T01:35:27.009000Z",
"spacegroup": 15
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:03.681000Z",
"spacegroup": 9
},
{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
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"formula_full": "Cu40 Si8 Sb16 O96",
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{
"id": "mp-1076675",
"created_at": "2022-09-04T14:48:29.338753Z",
"structure_string": "Sr8 Ca24 Co32 O80\n1.0\n0.087881 0.003046 10.686100\n11.146759 0.006797 0.090850\n-5.608222 15.354310 -5.384640\nSr Ca Co O\n8 24 32 80\ndirect\n0.309859 0.563805 0.611559 Sr\n0.806211 0.059210 0.611202 Sr\n0.197592 0.439824 0.890936 Sr\n0.057898 0.297395 0.610813 Sr\n0.058264 0.801110 0.611317 Sr\n0.556884 0.298509 0.611433 Sr\n0.446213 0.200707 0.888866 Sr\n0.943848 0.199827 0.383974 Sr\n0.305313 0.066662 0.110168 Ca\n0.308058 0.064580 0.605308 Ca\n0.304973 0.568083 0.112574 Ca\n0.802229 0.067326 0.108055 Ca\n0.806871 0.565018 0.110201 Ca\n0.805695 0.565385 0.608831 Ca\n0.195862 0.433715 0.388897 Ca\n0.198431 0.933989 0.389495 Ca\n0.197109 0.935666 0.893577 Ca\n0.694563 0.433372 0.389403 Ca\n0.700363 0.432464 0.892592 Ca\n0.692969 0.929745 0.389171 Ca\n0.693995 0.936280 0.890728 Ca\n0.055930 0.293706 0.110884 Ca\n0.056187 0.791581 0.110644 Ca\n0.555587 0.293766 0.111935 Ca\n0.554318 0.795326 0.111316 Ca\n0.558758 0.794511 0.608584 Ca\n0.444984 0.204617 0.388796 Ca\n0.448878 0.707950 0.390768 Ca\n0.445098 0.711573 0.892791 Ca\n0.947147 0.207015 0.892572 Ca\n0.945527 0.706315 0.388536 Ca\n0.947591 0.706051 0.892079 Ca\n0.005862 0.000936 0.001117 Co\n0.002177 0.997116 0.495004 Co\n0.006973 0.500281 0.003645 Co\n0.001600 0.499329 0.496160 Co\n0.506368 0.002226 0.004102 Co\n0.502745 0.997358 0.495967 Co\n0.506825 0.501911 0.003441 Co\n0.503075 0.497414 0.494236 Co\n0.255624 0.252076 0.003368 Co\n0.252208 0.247093 0.494049 Co\n0.256936 0.753123 0.004439 Co\n0.254942 0.749922 0.496653 Co\n0.757262 0.251348 0.003595 Co\n0.750598 0.247833 0.496206 Co\n0.756037 0.750658 0.000923 Co\n0.752097 0.745537 0.495226 Co\n0.108751 0.090751 0.244938 Co\n0.110594 0.092602 0.753927 Co\n0.108316 0.594982 0.250174 Co\n0.106821 0.599910 0.749973 Co\n0.604914 0.093424 0.249387 Co\n0.607677 0.091338 0.747808 Co\n0.606517 0.593088 0.247819 Co\n0.615370 0.601652 0.754433 Co\n0.358212 0.406562 0.250089 Co\n0.367314 0.410201 0.753871 Co\n0.358532 0.905615 0.250543 Co\n0.363377 0.905275 0.750198 Co\n0.857883 0.409397 0.249775 Co\n0.859335 0.409015 0.753038 Co\n0.857418 0.901587 0.246754 Co\n0.858892 0.902260 0.753965 Co\n0.128101 0.121920 0.488767 O\n0.124851 0.124368 0.990036 O\n0.123580 0.623391 0.482008 O\n0.123010 0.626624 0.991094 O\n0.621679 0.121264 0.483251 O\n0.627589 0.120498 0.990661 O\n0.627261 0.620029 0.486592 O\n0.628901 0.628294 0.989959 O\n0.132589 0.386439 0.016539 O\n0.129080 0.381986 0.503800 O\n0.141175 0.873108 0.013515 O\n0.131579 0.883929 0.505743 O\n0.642908 0.374392 0.014640 O\n0.630677 0.384218 0.507237 O\n0.631606 0.885673 0.014131 O\n0.630002 0.872108 0.507110 O\n0.368030 0.113801 0.482676 O\n0.377428 0.112468 0.993021 O\n0.378236 0.614620 0.486083 O\n0.373510 0.631545 0.992834 O\n0.873220 0.110988 0.488094 O\n0.868608 0.126255 0.989415 O\n0.874340 0.613215 0.486388 O\n0.877267 0.610950 0.988586 O\n0.385727 0.383298 0.017434 O\n0.377459 0.375450 0.503007 O\n0.386241 0.883497 0.017014 O\n0.381891 0.878382 0.509797 O\n0.885968 0.382224 0.016685 O\n0.874927 0.378975 0.507239 O\n0.883515 0.877351 0.014012 O\n0.877198 0.871665 0.502125 O\n0.088308 0.098398 0.137476 O\n0.082768 0.088358 0.642553 O\n0.087629 0.603399 0.142530 O\n0.075217 0.592192 0.637533 O\n0.588228 0.103884 0.142986 O\n0.578930 0.090633 0.637867 O\n0.587764 0.601391 0.140674 O\n0.586372 0.599878 0.643079 O\n0.445498 0.398247 0.358015 O\n0.449805 0.407785 0.863545 O\n0.444112 0.897835 0.358026 O\n0.451489 0.899920 0.859101 O\n0.944522 0.407285 0.358314 O\n0.942602 0.395951 0.859966 O\n0.944786 0.900663 0.356523 O\n0.946046 0.899357 0.863744 O\n0.337391 0.288942 0.144080 O\n0.336195 0.294248 0.645530 O\n0.339767 0.787718 0.144435 O\n0.335176 0.795833 0.640800 O\n0.840465 0.288422 0.144865 O\n0.829248 0.297536 0.643899 O\n0.836686 0.783912 0.140277 O\n0.831321 0.791567 0.644272 O\n0.188571 0.208043 0.351010 O\n0.191837 0.206995 0.860959 O\n0.195296 0.710151 0.355538 O\n0.195075 0.713663 0.857154 O\n0.685573 0.210684 0.355271 O\n0.692621 0.208947 0.854519 O\n0.690930 0.707436 0.353978 O\n0.702361 0.717520 0.861748 O\n0.423455 0.065867 0.248807 O\n0.425173 0.062205 0.743044 O\n0.425445 0.567014 0.249699 O\n0.438061 0.572774 0.758763 O\n0.925638 0.055672 0.239202 O\n0.932238 0.062976 0.758453 O\n0.925076 0.569574 0.248968 O\n0.926819 0.570039 0.751964 O\n0.175622 0.432151 0.249613 O\n0.186850 0.444119 0.751229 O\n0.175926 0.929872 0.248645 O\n0.186973 0.935897 0.759438 O\n0.674940 0.431406 0.249208 O\n0.682299 0.442029 0.759277 O\n0.676616 0.932230 0.250024 O\n0.675666 0.929551 0.751083 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.382949349624328,
"density_atomic": 0.07871444860407467,
"volume": 1829.3973032105544,
"volume_molar": 7.650616712429415,
"formula_full": "Sr8 Ca24 Co32 O80",
"formula_reduced": "SrCa3(Co2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -995.06162657,
"energy_per_atom": -6.910150184513889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -887.68562657,
"band_gap": 0.0163000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9501011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.461000Z",
"spacegroup": 1
},
{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Nd-O-Rb-Te",
"density": 5.166410963223149,
"density_atomic": 0.04579872276353485,
"volume": 3580.8858872932924,
"volume_molar": 13.14914564559616,
"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
"formula_anonymous": "A7B11C12D16E36",
"energy": -994.5970351,
"energy_per_atom": -6.064616067682927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.0450351,
"band_gap": 3.1181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.715000Z",
"spacegroup": 140
},
{
"id": "mp-1197479",
"created_at": "2022-09-04T14:44:29.315310Z",
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{
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"nsites": 192,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.9068687425307241,
"density_atomic": 0.10994698500417036,
"volume": 1746.2961807703714,
"volume_molar": 5.477313233984157,
"formula_full": "B40 H120 C24 N8",
"formula_reduced": "B5H15C3N",
"formula_anonymous": "AB3C5D15",
"energy": -993.64719224,
"energy_per_atom": -5.175245792916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -990.75919224,
"band_gap": 4.0901,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.019143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.444000Z",
"spacegroup": 14
}
]
}