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{
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"elements": [
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],
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"volume_molar": 5.86317020491468,
"formula_full": "H84 Os4 C36 N4 O28",
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"formula_anonymous": "ABC7D9E21",
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"updated_at": "2021-11-28T01:35:28.640000Z",
"spacegroup": 14
},
{
"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
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"formula_full": "Mg8 H72 Se8 O68",
"formula_reduced": "Mg2H18Se2O17",
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"updated_at": "2021-11-28T01:36:27.272000Z",
"spacegroup": 14
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.196230390489083,
"density_atomic": 0.08759023282701099,
"volume": 1781.0204969782073,
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"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
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"energy": -1207.02044449,
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"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
"id": "mp-1179593",
"created_at": "2022-09-04T14:40:27.180237Z",
"structure_string": "Sr12 S24 O120\n1.0\n-6.526876 -11.304880 -0.000000\n-6.526876 11.304880 0.000000\n-0.000000 -0.000000 -18.324464\nSr S O\n12 24 120\ndirect\n0.001052 0.997849 0.666229 Sr\n0.002152 0.003203 0.332895 Sr\n0.996797 0.998948 0.999562 Sr\n0.002728 0.500637 0.664229 Sr\n0.499363 0.502091 0.330895 Sr\n0.497909 0.997272 0.997562 Sr\n0.997483 0.497261 0.997597 Sr\n0.502739 0.500223 0.664263 Sr\n0.499777 0.002517 0.330930 Sr\n0.998876 0.501639 0.328641 Sr\n0.498361 0.497237 0.995307 Sr\n0.502763 0.001124 0.661974 Sr\n0.308516 0.459268 0.161997 S\n0.540732 0.849248 0.828663 S\n0.150752 0.691484 0.495330 S\n0.189663 0.538388 0.162426 S\n0.461612 0.651275 0.829092 S\n0.348725 0.810337 0.495759 S\n0.848041 0.040887 0.167413 S\n0.959113 0.807154 0.834079 S\n0.192846 0.151959 0.500746 S\n0.650167 0.961585 0.165951 S\n0.038415 0.688582 0.832617 S\n0.311418 0.349833 0.499284 S\n0.462962 0.148738 0.829225 S\n0.851262 0.314224 0.495891 S\n0.685776 0.537038 0.162558 S\n0.540082 0.346389 0.828709 S\n0.653611 0.193693 0.495375 S\n0.806307 0.459918 0.162042 S\n0.036999 0.187377 0.832545 S\n0.812623 0.849622 0.499211 S\n0.150378 0.963001 0.165878 S\n0.959848 0.307945 0.832029 S\n0.692055 0.651903 0.498695 S\n0.348097 0.040152 0.165362 S\n0.381391 0.508470 0.228446 O\n0.491530 0.872920 0.895112 O\n0.127080 0.618609 0.561779 O\n0.379178 0.509665 0.094751 O\n0.490335 0.869514 0.761417 O\n0.130486 0.620822 0.428084 O\n0.234213 0.331740 0.161903 O\n0.668260 0.902472 0.828569 O\n0.097528 0.765787 0.495236 O\n0.114976 0.484829 0.096988 O\n0.515171 0.630147 0.763654 O\n0.369853 0.885024 0.430321 O\n0.120990 0.492714 0.230731 O\n0.507286 0.628276 0.897397 O\n0.371724 0.879010 0.564064 O\n0.262647 0.666008 0.159487 O\n0.333992 0.596639 0.826153 O\n0.403361 0.737353 0.492820 O\n0.872129 0.991214 0.101339 O\n0.008786 0.880915 0.768005 O\n0.119085 0.127871 0.434672 O\n0.868307 0.990753 0.234778 O\n0.009247 0.877554 0.901444 O\n0.122446 0.131693 0.568111 O\n0.901524 0.168375 0.167344 O\n0.831625 0.733149 0.834010 O\n0.266851 0.098476 0.500677 O\n0.628883 0.015932 0.230861 O\n0.984068 0.612951 0.897528 O\n0.387049 0.371117 0.564195 O\n0.627226 0.006189 0.097232 O\n0.993811 0.621036 0.763898 O\n0.378964 0.372774 0.430565 O\n0.595780 0.833990 0.169358 O\n0.166010 0.761790 0.836024 O\n0.238210 0.404220 0.502691 O\n0.508475 0.126547 0.897836 O\n0.873453 0.381928 0.564502 O\n0.618072 0.491524 0.231169 O\n0.517755 0.128872 0.763957 O\n0.871128 0.388883 0.430623 O\n0.611117 0.482245 0.097290 O\n0.335354 0.093270 0.825968 O\n0.906730 0.242084 0.492634 O\n0.757916 0.664646 0.159301 O\n0.488807 0.366007 0.761607 O\n0.633993 0.122801 0.428273 O\n0.877199 0.511193 0.094940 O\n0.490371 0.369475 0.895213 O\n0.630525 0.120896 0.561879 O\n0.879104 0.509629 0.228546 O\n0.667686 0.401428 0.828308 O\n0.598572 0.266258 0.494974 O\n0.733742 0.332314 0.161641 O\n0.990821 0.118646 0.764322 O\n0.881354 0.872175 0.430988 O\n0.127825 0.009179 0.097655 O\n0.982666 0.113471 0.898203 O\n0.886529 0.869195 0.564869 O\n0.130805 0.017334 0.231536 O\n0.164652 0.259188 0.835479 O\n0.740812 0.905464 0.502145 O\n0.094536 0.835348 0.168812 O\n0.011431 0.379338 0.898877 O\n0.620662 0.632093 0.565543 O\n0.367907 0.988569 0.232210 O\n0.008720 0.379958 0.765196 O\n0.620042 0.628761 0.431862 O\n0.371239 0.991280 0.098529 O\n0.832243 0.234944 0.832773 O\n0.765056 0.597298 0.499439 O\n0.402701 0.167757 0.166106 O\n0.865538 0.224618 0.315373 O\n0.775382 0.640920 0.982039 O\n0.359080 0.134462 0.648706 O\n0.277155 0.635786 0.683257 O\n0.364214 0.641368 0.349923 O\n0.358632 0.722845 0.016590 O\n0.277316 0.134376 0.682538 O\n0.865624 0.142940 0.349204 O\n0.857060 0.722684 0.015871 O\n0.141393 0.364765 0.644577 O\n0.635235 0.776628 0.311243 O\n0.223372 0.858607 0.977910 O\n0.874361 0.652280 0.349290 O\n0.347720 0.222082 0.015956 O\n0.777918 0.125639 0.682623 O\n0.876491 0.727795 0.307756 O\n0.272205 0.148696 0.974422 O\n0.851304 0.123509 0.641089 O\n0.719605 0.349851 0.978623 O\n0.650149 0.369755 0.645289 O\n0.630245 0.280395 0.311956 O\n0.149656 0.778633 0.017039 O\n0.221367 0.371024 0.683705 O\n0.628976 0.850344 0.350372 O\n0.219979 0.357066 0.977657 O\n0.642934 0.862913 0.644323 O\n0.137087 0.780021 0.310990 O\n0.634180 0.359066 0.351354 O\n0.640934 0.275114 0.018020 O\n0.724886 0.365820 0.684687 O\n0.137501 0.858351 0.349007 O\n0.141649 0.279150 0.015673 O\n0.720850 0.862499 0.682340 O\n0.365576 0.224713 0.310188 O\n0.775287 0.140863 0.976854 O\n0.859137 0.634424 0.643521 O\n0.647776 0.770439 0.018990 O\n0.229561 0.877338 0.685656 O\n0.122662 0.352224 0.352323 O\n0.724551 0.850216 0.981853 O\n0.149784 0.874335 0.648519 O\n0.125665 0.275449 0.315186 O\n0.351022 0.629826 0.644093 O\n0.370174 0.721196 0.310759 O\n0.278804 0.648978 0.977426 O\n0.780581 0.629574 0.683423 O\n0.370426 0.151007 0.350089 O\n0.848993 0.219419 0.016756 O\n",
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"elements": [
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"formula_full": "Sr12 S24 O120",
"formula_reduced": "Sr(SO5)2",
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"updated_at": "2021-11-28T01:35:04.384000Z",
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},
{
"id": "mp-605684",
"created_at": "2022-09-04T14:43:07.404981Z",
"structure_string": "Mg12 H52 C36 N4 O52\n1.0\n10.079335 0.000000 0.000000\n0.000000 11.565187 0.000000\n0.000000 11.189716 14.854977\nMg H C N O\n12 52 36 4 52\ndirect\n0.921234 0.380394 0.864339 Mg\n0.578766 0.380394 0.364339 Mg\n0.078766 0.619606 0.135661 Mg\n0.421234 0.619606 0.635661 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.611820 0.428610 0.809783 Mg\n0.888180 0.428610 0.309783 Mg\n0.388180 0.571390 0.190217 Mg\n0.111820 0.571390 0.690217 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.040541 0.799242 0.729534 H\n0.459459 0.799242 0.229534 H\n0.959459 0.200758 0.270466 H\n0.540541 0.200758 0.770466 H\n0.607277 0.480621 0.957703 H\n0.892723 0.480621 0.457703 H\n0.392723 0.519379 0.042297 H\n0.107277 0.519379 0.542297 H\n0.712347 0.007194 0.977516 H\n0.787653 0.007194 0.477516 H\n0.287653 0.992806 0.022484 H\n0.212347 0.992806 0.522484 H\n0.248397 0.471491 0.877341 H\n0.251603 0.471491 0.377341 H\n0.751603 0.528509 0.122659 H\n0.748397 0.528509 0.622659 H\n0.161440 0.235485 0.076714 H\n0.338560 0.235485 0.576714 H\n0.838560 0.764515 0.923286 H\n0.661440 0.764515 0.423286 H\n0.217816 0.257484 0.771631 H\n0.282184 0.257484 0.271631 H\n0.782184 0.742516 0.228369 H\n0.717816 0.742516 0.728369 H\n0.884221 0.024538 0.607188 H\n0.615779 0.024538 0.107188 H\n0.115779 0.975462 0.392812 H\n0.384221 0.975462 0.892812 H\n0.789183 0.964212 0.705580 H\n0.710817 0.964212 0.205580 H\n0.210817 0.035788 0.294420 H\n0.289183 0.035788 0.794420 H\n0.749809 0.131222 0.600747 H\n0.750191 0.131222 0.100747 H\n0.250191 0.868778 0.399253 H\n0.249809 0.868778 0.899253 H\n0.945983 0.248594 0.715313 H\n0.554017 0.248594 0.215313 H\n0.054017 0.751406 0.284687 H\n0.445983 0.751406 0.784687 H\n0.780733 0.244221 0.681337 H\n0.719267 0.244221 0.181337 H\n0.219267 0.755779 0.318663 H\n0.280733 0.755779 0.818663 H\n0.848713 0.087526 0.783604 H\n0.651287 0.087526 0.283604 H\n0.151287 0.912474 0.216396 H\n0.348713 0.912474 0.716396 H\n0.076642 0.112593 0.598616 H\n0.423358 0.112593 0.098616 H\n0.923358 0.887407 0.401384 H\n0.576642 0.887407 0.901384 H\n0.017237 0.689872 0.791308 C\n0.482763 0.689872 0.291308 C\n0.982763 0.310128 0.208692 C\n0.517237 0.310128 0.708692 C\n0.714188 0.470624 0.949214 C\n0.785812 0.470624 0.449214 C\n0.285812 0.529376 0.050786 C\n0.214188 0.529376 0.550786 C\n0.728915 0.125297 0.936054 C\n0.771085 0.125297 0.436054 C\n0.271085 0.874703 0.063946 C\n0.228915 0.874703 0.563946 C\n0.329496 0.486444 0.832383 C\n0.170504 0.486444 0.332383 C\n0.670504 0.513556 0.167617 C\n0.829496 0.513556 0.667617 C\n0.095470 0.227023 0.032500 C\n0.404530 0.227023 0.532500 C\n0.904530 0.772977 0.967500 C\n0.595470 0.772977 0.467500 C\n0.140216 0.236673 0.820133 C\n0.359784 0.236673 0.320133 C\n0.859784 0.763327 0.179867 C\n0.640216 0.763327 0.679867 C\n0.832102 0.059328 0.643014 C\n0.667898 0.059328 0.143014 C\n0.167898 0.940672 0.356986 C\n0.332102 0.940672 0.856986 C\n0.871636 0.180964 0.714067 C\n0.628364 0.180964 0.214067 C\n0.128364 0.819036 0.285933 C\n0.371636 0.819036 0.785933 C\n0.052952 0.153464 0.638113 C\n0.447048 0.153464 0.138113 C\n0.947048 0.846536 0.361887 C\n0.552952 0.846536 0.861887 C\n0.924098 0.133452 0.662954 N\n0.575902 0.133452 0.162954 N\n0.075902 0.866548 0.337046 N\n0.424098 0.866548 0.837046 N\n0.006934 0.589192 0.781369 O\n0.493066 0.589192 0.281369 O\n0.993066 0.410808 0.218631 O\n0.506934 0.410808 0.718631 O\n0.003836 0.673530 0.863717 O\n0.496164 0.673530 0.363717 O\n0.996164 0.326470 0.136283 O\n0.503836 0.326470 0.636283 O\n0.743575 0.450323 0.889853 O\n0.756425 0.450323 0.389853 O\n0.256425 0.549677 0.110147 O\n0.243575 0.549677 0.610147 O\n0.795705 0.478241 0.996933 O\n0.704295 0.478241 0.496933 O\n0.204295 0.521759 0.003067 O\n0.295705 0.521759 0.503067 O\n0.849324 0.165730 0.932516 O\n0.650676 0.165730 0.432516 O\n0.150676 0.834270 0.067484 O\n0.349324 0.834270 0.567484 O\n0.630719 0.207022 0.897143 O\n0.869281 0.207022 0.397143 O\n0.369281 0.792978 0.102857 O\n0.130719 0.792978 0.602857 O\n0.800158 0.445642 0.751295 O\n0.699842 0.445642 0.251295 O\n0.199842 0.554358 0.248705 O\n0.300158 0.554358 0.748705 O\n0.441658 0.436833 0.866859 O\n0.058342 0.436833 0.366859 O\n0.558342 0.563167 0.133141 O\n0.941658 0.563167 0.633141 O\n0.025272 0.340198 0.974981 O\n0.474728 0.340198 0.474981 O\n0.974728 0.659802 0.025019 O\n0.525272 0.659802 0.525019 O\n0.095163 0.110938 0.040931 O\n0.404837 0.110938 0.540931 O\n0.904837 0.889062 0.959069 O\n0.595163 0.889062 0.459069 O\n0.079291 0.349420 0.802334 O\n0.420709 0.349420 0.302334 O\n0.920709 0.650580 0.197666 O\n0.579291 0.650580 0.697666 O\n0.118300 0.108829 0.886126 O\n0.381700 0.108829 0.386126 O\n0.881700 0.891171 0.113874 O\n0.618300 0.891171 0.613874 O\n0.138453 0.210823 0.655379 O\n0.361547 0.210823 0.155379 O\n0.861547 0.789177 0.344621 O\n0.638453 0.789177 0.844621 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.5961154015220074,
"density_atomic": 0.09008823440473399,
"volume": 1731.635668417567,
"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
"formula_anonymous": "AB3C9D13E13",
"energy": -1015.81624213,
"energy_per_atom": -6.51164257775641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -978.64824213,
"band_gap": 4.0947,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
"id": "mp-1247676",
"created_at": "2022-09-04T14:41:48.094991Z",
"structure_string": "Sr12 Ca20 Mn32 O92\n1.0\n10.925037 -0.005407 -0.021689\n-0.007346 15.448903 -0.023600\n-0.020970 -0.016776 10.871774\nSr Ca Mn O\n12 20 32 92\ndirect\n0.008357 0.121699 0.501591 Sr\n0.007055 0.121167 0.995239 Sr\n0.011245 0.625735 0.498721 Sr\n0.498456 0.380602 0.996640 Sr\n0.489703 0.381268 0.505760 Sr\n0.490701 0.871630 0.992949 Sr\n0.240342 0.385592 0.254221 Sr\n0.234567 0.377579 0.742575 Sr\n0.232427 0.871553 0.243127 Sr\n0.240961 0.117845 0.258777 Sr\n0.262487 0.121625 0.740058 Sr\n0.263973 0.627739 0.251682 Sr\n0.019241 0.626492 0.994822 Ca\n0.523714 0.130848 0.509673 Ca\n0.530684 0.121463 0.972462 Ca\n0.521230 0.624748 0.496796 Ca\n0.519384 0.625338 0.995186 Ca\n0.482565 0.865461 0.518660 Ca\n0.967694 0.384605 0.998385 Ca\n0.979398 0.377912 0.503688 Ca\n0.980050 0.872306 0.005667 Ca\n0.972868 0.871434 0.503949 Ca\n0.227574 0.871777 0.751473 Ca\n0.745647 0.386880 0.250049 Ca\n0.734379 0.379280 0.748096 Ca\n0.746761 0.863926 0.250080 Ca\n0.732649 0.872240 0.746247 Ca\n0.272184 0.624974 0.755833 Ca\n0.776028 0.119740 0.252743 Ca\n0.769482 0.123943 0.756083 Ca\n0.766343 0.624544 0.253153 Ca\n0.767905 0.625923 0.754044 Ca\n0.995459 0.995119 0.251112 Mn\n0.995429 0.996139 0.754626 Mn\n0.999142 0.501185 0.248212 Mn\n0.999485 0.501295 0.750470 Mn\n0.514251 0.985735 0.241706 Mn\n0.501195 0.998158 0.746700 Mn\n0.502091 0.505196 0.249116 Mn\n0.502108 0.503985 0.748666 Mn\n0.251434 0.000416 0.999096 Mn\n0.236094 0.991171 0.510476 Mn\n0.249655 0.502952 0.000247 Mn\n0.249887 0.503414 0.502373 Mn\n0.752213 0.997272 0.997681 Mn\n0.745184 0.999019 0.501342 Mn\n0.749924 0.504615 0.000729 Mn\n0.750544 0.501327 0.500891 Mn\n0.258195 0.246736 0.973584 Mn\n0.250280 0.250544 0.495852 Mn\n0.250848 0.749550 0.996990 Mn\n0.249599 0.750055 0.503586 Mn\n0.750085 0.249555 0.999791 Mn\n0.752299 0.249412 0.505870 Mn\n0.751701 0.749005 0.999871 Mn\n0.748242 0.749192 0.500120 Mn\n0.990619 0.252848 0.260320 Mn\n0.994399 0.252297 0.749103 Mn\n0.998612 0.748749 0.248539 Mn\n0.999761 0.750445 0.751577 Mn\n0.522989 0.256189 0.262413 Mn\n0.505463 0.250145 0.744653 Mn\n0.502930 0.747618 0.250734 Mn\n0.500940 0.747491 0.749672 Mn\n0.103310 0.262966 0.605946 O\n0.105245 0.765896 0.104046 O\n0.105930 0.773825 0.607767 O\n0.595519 0.248057 0.107511 O\n0.604028 0.261694 0.603655 O\n0.614743 0.770760 0.114415 O\n0.608332 0.764441 0.605623 O\n0.396349 0.222258 0.364270 O\n0.406499 0.235698 0.896501 O\n0.396782 0.731729 0.397069 O\n0.395517 0.729091 0.891828 O\n0.886451 0.235570 0.401029 O\n0.888624 0.237915 0.894583 O\n0.887210 0.735273 0.389165 O\n0.895039 0.731596 0.896218 O\n0.145353 0.244071 0.346829 O\n0.134323 0.236666 0.859389 O\n0.139587 0.737057 0.359092 O\n0.146604 0.732561 0.851299 O\n0.648901 0.218835 0.359307 O\n0.645221 0.229448 0.855237 O\n0.645102 0.728430 0.356767 O\n0.643438 0.729669 0.857676 O\n0.358645 0.259219 0.638244 O\n0.363331 0.765203 0.140219 O\n0.355235 0.769483 0.647443 O\n0.863246 0.273144 0.138705 O\n0.851374 0.272255 0.644809 O\n0.859733 0.768380 0.139428 O\n0.857065 0.770727 0.642684 O\n0.362267 0.491439 0.138906 O\n0.358937 0.489856 0.642482 O\n0.365818 0.999103 0.158331 O\n0.355520 0.979078 0.639889 O\n0.858839 0.482344 0.139749 O\n0.857328 0.480985 0.642450 O\n0.854579 0.979920 0.143757 O\n0.853606 0.976937 0.641762 O\n0.136421 0.005097 0.364123 O\n0.142052 0.015530 0.860506 O\n0.140376 0.515687 0.358079 O\n0.145144 0.515489 0.853893 O\n0.618776 0.031399 0.359287 O\n0.645249 0.016971 0.853222 O\n0.643353 0.518722 0.357852 O\n0.643060 0.522081 0.858718 O\n0.395128 0.017679 0.892875 O\n0.392952 0.519677 0.391453 O\n0.393348 0.515882 0.891517 O\n0.879191 0.017391 0.386141 O\n0.889185 0.011233 0.891027 O\n0.888501 0.513019 0.389271 O\n0.893939 0.517687 0.897341 O\n0.103830 0.484050 0.104357 O\n0.104148 0.482269 0.606878 O\n0.108132 0.983320 0.111682 O\n0.101712 0.977652 0.611721 O\n0.615054 0.487209 0.113040 O\n0.612257 0.489532 0.609791 O\n0.608253 0.992249 0.102715 O\n0.598557 0.983583 0.597936 O\n0.004322 0.376422 0.279750 O\n-0.000060 0.377176 0.786661 O\n0.994437 0.873427 0.285253 O\n0.007235 0.873177 0.791510 O\n0.500895 0.377099 0.267947 O\n0.510638 0.376177 0.770206 O\n0.506958 0.874822 0.296976 O\n0.513710 0.873273 0.771772 O\n0.497897 0.123539 0.719900 O\n0.500426 0.628162 0.211919 O\n0.492191 0.626332 0.712768 O\n0.999501 0.127677 0.224860 O\n0.987740 0.123400 0.726386 O\n0.989050 0.625061 0.214563 O\n0.986849 0.625872 0.722485 O\n0.246027 0.135896 0.036200 O\n0.259994 0.114604 0.506271 O\n0.237918 0.625060 0.024996 O\n0.242530 0.627859 0.538378 O\n0.752695 0.123379 0.033747 O\n0.747246 0.123620 0.542472 O\n0.741711 0.626486 0.038151 O\n0.747639 0.625803 0.536984 O\n0.259742 0.376700 0.477650 O\n0.255108 0.363489 0.005653 O\n0.268715 0.875526 0.467469 O\n0.258641 0.875697 0.970843 O\n0.748082 0.374685 0.464549 O\n0.743651 0.376007 0.967816 O\n0.751190 0.875265 0.462282 O\n0.753185 0.873463 0.963423 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.59989366758162,
"density_atomic": 0.08501712411812072,
"volume": 1834.9244533755034,
"volume_molar": 7.083444450123934,
"formula_full": "Sr12 Ca20 Mn32 O92",
"formula_reduced": "Sr3Ca5Mn8O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1195.50672123,
"energy_per_atom": -7.663504623269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1078.92672123,
"band_gap": 0.0,
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"total_magnetization": 104.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.633000Z",
"spacegroup": 1
},
{
"id": "mp-605659",
"created_at": "2022-09-04T14:41:55.036286Z",
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"nsites": 156,
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"elements": [
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],
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"density": 2.4101808080030835,
"density_atomic": 0.06609050406812406,
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"formula_full": "Hg4 H96 C32 I16 N8",
"formula_reduced": "HgH24C8(I2N)2",
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"updated_at": "2021-11-28T01:35:34.711000Z",
"spacegroup": 19
},
{
"id": "mp-600165",
"created_at": "2022-09-04T14:48:02.297012Z",
"structure_string": "Fe4 H96 C32 N8 Cl16\n1.0\n9.165871 0.000000 0.000000\n0.000000 12.543092 0.000000\n0.000000 0.000000 15.637046\nFe H C N Cl\n4 96 32 8 16\ndirect\n0.750000 0.255633 0.093040 Fe\n0.250000 0.244367 0.593040 Fe\n0.250000 0.744367 0.906960 Fe\n0.750000 0.755633 0.406960 Fe\n0.652361 0.604865 0.732219 H\n0.848552 0.859925 0.976294 H\n0.520411 0.857398 0.112548 H\n0.884357 0.977112 0.142892 H\n0.623018 0.361510 0.289327 H\n0.652361 0.104865 0.767781 H\n0.384357 0.022888 0.857108 H\n0.123018 0.138490 0.789327 H\n0.609803 0.880362 0.707746 H\n0.125212 0.593871 0.095083 H\n0.348188 0.795856 0.565578 H\n0.348188 0.295856 0.934422 H\n0.152361 0.895135 0.232219 H\n0.376982 0.638490 0.710673 H\n0.874788 0.906129 0.595083 H\n0.020411 0.642602 0.612548 H\n0.518920 0.493016 0.838361 H\n0.151448 0.140075 0.023706 H\n0.847827 0.148601 0.621167 H\n0.374788 0.093871 0.404917 H\n0.750000 0.203578 0.334460 H\n0.884357 0.477112 0.357108 H\n0.750000 0.066215 0.545005 H\n0.151448 0.640075 0.476294 H\n0.750000 0.991282 0.808994 H\n0.125212 0.093871 0.404917 H\n0.874788 0.406129 0.904917 H\n0.348552 0.640075 0.476294 H\n0.848552 0.359925 0.523706 H\n0.652173 0.148601 0.621167 H\n0.250000 0.796422 0.665540 H\n0.115643 0.522888 0.642892 H\n0.652173 0.648601 0.878833 H\n0.347827 0.351399 0.121167 H\n0.750000 0.703578 0.165540 H\n0.981080 0.993016 0.661639 H\n0.250000 0.433785 0.045005 H\n0.981080 0.493016 0.838361 H\n0.609803 0.380362 0.792254 H\n0.250000 0.296422 0.834460 H\n0.651812 0.704144 0.065578 H\n0.152173 0.351399 0.121167 H\n0.347639 0.395135 0.267781 H\n0.481080 0.006984 0.338361 H\n0.020411 0.142602 0.887452 H\n0.347639 0.895135 0.232219 H\n0.152361 0.395135 0.267781 H\n0.109803 0.619638 0.207746 H\n0.890197 0.880362 0.707746 H\n0.615643 0.977112 0.142892 H\n0.623018 0.861510 0.210673 H\n0.250000 0.522453 0.507662 H\n0.520411 0.357398 0.387452 H\n0.876982 0.861510 0.210673 H\n0.250000 0.933785 0.454995 H\n0.250000 0.008718 0.191006 H\n0.615643 0.477112 0.357108 H\n0.018920 0.506984 0.161639 H\n0.651448 0.859925 0.976294 H\n0.651812 0.204144 0.434422 H\n0.481080 0.506984 0.161639 H\n0.848188 0.204144 0.434422 H\n0.979589 0.357398 0.387452 H\n0.123018 0.638490 0.710673 H\n0.518920 0.993016 0.661639 H\n0.376982 0.138490 0.789327 H\n0.651448 0.359925 0.523706 H\n0.750000 0.566215 0.954995 H\n0.847639 0.104865 0.767781 H\n0.479589 0.142602 0.887452 H\n0.847827 0.648601 0.878833 H\n0.625212 0.406129 0.904917 H\n0.390197 0.119638 0.292254 H\n0.109803 0.119638 0.292254 H\n0.750000 0.491282 0.691006 H\n0.018920 0.006984 0.338361 H\n0.151812 0.795856 0.565578 H\n0.847639 0.604865 0.732219 H\n0.479589 0.642602 0.612548 H\n0.151812 0.295856 0.934422 H\n0.348552 0.140075 0.023706 H\n0.890197 0.380362 0.792254 H\n0.876982 0.361510 0.289327 H\n0.625212 0.906129 0.595083 H\n0.250000 0.508718 0.308994 H\n0.250000 0.022453 0.992338 H\n0.390197 0.619638 0.207746 H\n0.152173 0.851399 0.378833 H\n0.848188 0.704144 0.065578 H\n0.115643 0.022888 0.857108 H\n0.979589 0.857398 0.112548 H\n0.750000 0.477547 0.492338 H\n0.347827 0.851399 0.378833 H\n0.750000 0.977547 0.007662 H\n0.374788 0.593871 0.095083 H\n0.384357 0.522888 0.642892 H\n0.616218 0.442387 0.841550 C\n0.382837 0.610202 0.644504 C\n0.883782 0.942387 0.658450 C\n0.383782 0.557613 0.158450 C\n0.250000 0.444893 0.261313 C\n0.250000 0.109719 0.992021 C\n0.750000 0.555107 0.738687 C\n0.250000 0.268793 0.901125 C\n0.750000 0.055107 0.761313 C\n0.250000 0.899804 0.390229 C\n0.617163 0.889798 0.144504 C\n0.117163 0.610202 0.644504 C\n0.250000 0.609719 0.507979 C\n0.750000 0.100196 0.609771 C\n0.882837 0.389798 0.355496 C\n0.250000 0.768793 0.598875 C\n0.117163 0.110202 0.855496 C\n0.616218 0.942387 0.658450 C\n0.750000 0.890281 0.007979 C\n0.750000 0.600196 0.890229 C\n0.750000 0.731207 0.098875 C\n0.250000 0.399804 0.109771 C\n0.883782 0.442387 0.841550 C\n0.882837 0.889798 0.144504 C\n0.382837 0.110202 0.855496 C\n0.750000 0.231207 0.401125 C\n0.116218 0.057613 0.341550 C\n0.116218 0.557613 0.158450 C\n0.750000 0.390281 0.492021 C\n0.617163 0.389798 0.355496 C\n0.383782 0.057613 0.341550 C\n0.250000 0.944893 0.238687 C\n0.750000 0.850743 0.098662 N\n0.750000 0.509363 0.827467 N\n0.250000 0.149257 0.901338 N\n0.750000 0.009363 0.672533 N\n0.250000 0.990637 0.327467 N\n0.250000 0.649257 0.598662 N\n0.750000 0.350743 0.401338 N\n0.250000 0.490637 0.172533 N\n0.250000 0.314584 0.459894 Cl\n0.456869 0.800236 0.841515 Cl\n0.043131 0.300236 0.658485 Cl\n0.250000 0.564660 0.903025 Cl\n0.956869 0.699764 0.341515 Cl\n0.543131 0.699764 0.341515 Cl\n0.750000 0.685416 0.540106 Cl\n0.456869 0.300236 0.658485 Cl\n0.043131 0.800236 0.841515 Cl\n0.750000 0.935340 0.403025 Cl\n0.750000 0.185416 0.959894 Cl\n0.250000 0.064660 0.596975 Cl\n0.956869 0.199764 0.158485 Cl\n0.543131 0.199764 0.158485 Cl\n0.750000 0.435340 0.096975 Cl\n0.250000 0.814584 0.040106 Cl\n",
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},
{
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"structure_string": "Ca17 Ni19 P24 O96\n1.0\n0.037725 -10.089050 -0.005864\n-11.308641 -5.000737 1.991126\n-0.001200 -0.009851 -17.150282\nCa Ni P O\n17 19 24 96\ndirect\n0.112047 0.679425 0.068576 Ca\n0.791658 0.318590 0.432980 Ca\n0.887954 0.321480 0.931875 Ca\n0.206366 0.679603 0.564077 Ca\n0.510060 0.823024 0.891758 Ca\n0.333328 0.174811 0.607669 Ca\n0.489562 0.176524 0.108157 Ca\n0.665082 0.824013 0.391927 Ca\n0.103718 0.999013 0.252638 Ca\n0.896287 0.999197 0.748941 Ca\n0.536664 0.624523 0.066994 Ca\n0.162009 0.379581 0.434241 Ca\n0.461417 0.376604 0.933925 Ca\n0.838573 0.624492 0.565071 Ca\n0.039950 0.128836 0.088836 Ca\n0.829603 0.130678 0.589485 Ca\n0.960487 0.870656 0.911273 Ca\n0.145308 0.473256 0.226303 Ni\n0.617593 0.526787 0.275085 Ni\n0.854489 0.528612 0.774756 Ni\n0.383483 0.473060 0.725179 Ni\n0.674036 0.835047 0.048819 Ni\n0.508545 0.162973 0.450649 Ni\n0.325879 0.164957 0.951183 Ni\n0.490422 0.833432 0.548562 Ni\n0.577019 0.000259 0.251655 Ni\n0.420081 0.000271 0.750477 Ni\n0.733896 0.216040 0.236985 Ni\n0.949823 0.784605 0.264835 Ni\n0.266054 0.783388 0.759869 Ni\n0.049530 0.215776 0.735353 Ni\n0.894199 0.472443 0.131564 Ni\n0.366801 0.529787 0.369053 Ni\n0.106234 0.527716 0.868611 Ni\n0.634521 0.471893 0.631111 Ni\n0.173345 0.865822 0.405933 Ni\n0.696799 0.366272 0.100086 P\n0.063832 0.640697 0.400051 P\n0.302808 0.634339 0.900010 P\n0.936683 0.367559 0.600074 P\n0.349864 0.994421 0.404594 P\n0.353795 0.997837 0.097945 P\n0.646401 0.998411 0.597348 P\n0.646149 0.001898 0.902509 P\n0.818530 0.611520 0.976028 P\n0.429417 0.388588 0.523612 P\n0.181401 0.388625 0.024398 P\n0.571738 0.610138 0.476175 P\n0.280333 0.679545 0.228680 P\n0.958641 0.322714 0.275336 P\n0.719405 0.322892 0.775078 P\n0.042317 0.677012 0.724874 P\n0.716525 0.720847 0.213508 P\n0.436577 0.279836 0.286926 P\n0.283375 0.279265 0.786391 P\n0.563322 0.720510 0.713374 P\n0.833174 0.052267 0.379464 P\n0.884015 0.947020 0.123111 P\n0.169824 0.945536 0.614461 P\n0.116336 0.052717 0.876508 P\n0.874491 0.635054 0.187439 O\n0.508046 0.366986 0.313028 O\n0.125806 0.365577 0.812700 O\n0.491806 0.633136 0.687668 O\n0.824116 0.512435 0.021927 O\n0.335875 0.488063 0.478070 O\n0.176041 0.487617 0.978465 O\n0.665818 0.511037 0.521462 O\n0.625836 0.750947 0.141712 O\n0.375847 0.248712 0.358541 O\n0.374290 0.248726 0.858126 O\n0.624577 0.750685 0.641720 O\n0.655093 0.686846 0.969279 O\n0.341437 0.311920 0.529845 O\n0.344784 0.313068 0.031087 O\n0.659900 0.686256 0.469111 O\n0.960324 0.932103 0.342381 O\n0.888364 0.065326 0.165953 O\n0.046784 0.062304 0.659142 O\n0.112229 0.934714 0.832342 O\n0.863563 0.311666 0.077381 O\n0.172674 0.701409 0.420438 O\n0.136106 0.688329 0.922845 O\n0.823772 0.312854 0.577717 O\n0.649755 0.282583 0.138076 O\n0.930283 0.717071 0.361641 O\n0.349151 0.717922 0.861475 O\n0.066463 0.283862 0.637711 O\n0.895840 0.550973 0.892948 O\n0.447112 0.448506 0.606796 O\n0.104480 0.449403 0.107570 O\n0.554054 0.550382 0.392926 O\n0.728301 0.837645 0.258445 O\n0.564828 0.163810 0.242369 O\n0.270005 0.163045 0.741530 O\n0.433863 0.836533 0.757300 O\n0.672063 0.486420 0.156830 O\n0.160743 0.519391 0.344789 O\n0.328194 0.513791 0.843530 O\n0.841969 0.487501 0.656660 O\n0.401699 0.878631 0.441244 O\n0.285628 0.112127 0.059094 O\n0.600448 0.112894 0.558632 O\n0.714308 0.887597 0.941236 O\n0.827086 0.148505 0.329874 O\n0.975723 0.847213 0.169475 O\n0.177811 0.844880 0.660843 O\n0.024869 0.153793 0.831290 O\n0.461015 0.969377 0.334773 O\n0.440917 0.029069 0.164933 O\n0.529583 0.029079 0.664859 O\n0.559402 0.970634 0.835365 O\n0.869262 0.098527 0.460579 O\n0.966995 0.911765 0.041988 O\n0.128261 0.910637 0.530736 O\n0.034201 0.086233 0.957786 O\n0.325897 0.680307 0.143138 O\n0.000466 0.328865 0.361781 O\n0.671603 0.328735 0.861546 O\n0.000520 0.670710 0.638595 O\n0.614357 0.401274 0.026835 O\n0.021526 0.606021 0.475222 O\n0.384019 0.600200 0.973917 O\n0.984506 0.402453 0.526630 O\n0.883365 0.694786 0.020501 O\n0.575759 0.306187 0.478627 O\n0.116656 0.305318 0.979900 O\n0.425504 0.690840 0.521666 O\n0.230938 0.802170 0.281709 O\n0.033233 0.198341 0.226787 O\n0.770067 0.198294 0.726608 O\n0.967958 0.801305 0.773515 O\n0.648679 0.678615 0.277028 O\n0.326622 0.321627 0.223566 O\n0.351884 0.321034 0.722847 O\n0.672054 0.679912 0.777457 O\n0.195737 0.014470 0.378137 O\n0.229026 0.971276 0.129350 O\n0.797621 0.971671 0.628094 O\n0.770990 0.028670 0.871507 O\n0.687794 0.035096 0.379357 O\n0.724171 0.960874 0.120410 O\n0.314805 0.962204 0.616763 O\n0.276461 0.038666 0.879383 O\n0.399998 0.585247 0.267127 O\n0.985922 0.414724 0.233699 O\n0.601128 0.413614 0.733123 O\n0.015251 0.585373 0.766909 O\n0.350581 0.099325 0.466429 O\n0.456502 0.895890 0.033853 O\n0.645234 0.896535 0.533123 O\n0.543157 0.103958 0.966447 O\n0.148168 0.641132 0.220577 O\n0.788656 0.360002 0.281032 O\n0.851828 0.361174 0.781065 O\n0.212177 0.639902 0.719109 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.4530951259283666,
"density_atomic": 0.07959206315975659,
"volume": 1959.9944241535488,
"volume_molar": 7.566257891710137,
"formula_full": "Ca17 Ni19 P24 O96",
"formula_reduced": "Ca17Ni19(PO4)24",
"formula_anonymous": "A17B19C24D96",
"energy": -1162.62048746,
"energy_per_atom": -7.452695432435898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.38948746,
"band_gap": 3.4379,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.854000Z",
"spacegroup": 1
},
{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
}
]
}