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{
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"structure_string": "Mg3 B2 P2 H18 O20\n1.0\n6.364843 0.000000 0.000000\n1.832356 6.098395 0.000000\n0.830462 0.820482 9.839264\nMg B P H O\n3 2 2 18 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.683094 0.657814 0.667926 Mg\n0.316906 0.342186 0.332074 Mg\n0.772807 0.121164 0.712086 B\n0.227193 0.878836 0.287914 B\n0.142999 0.756631 0.721521 P\n0.857001 0.243369 0.278479 P\n0.297382 0.694409 0.123233 H\n0.702618 0.305591 0.876767 H\n0.504402 0.910265 0.365926 H\n0.495598 0.089735 0.634074 H\n0.310234 0.682050 0.462084 H\n0.689766 0.317950 0.537916 H\n0.130747 0.349557 0.852301 H\n0.869253 0.650443 0.147699 H\n0.331817 0.138183 0.862408 H\n0.668183 0.861817 0.137592 H\n0.318608 0.344166 0.054819 H\n0.681392 0.655834 0.945181 H\n0.445113 0.661591 0.892721 H\n0.554887 0.338409 0.107279 H\n0.156959 0.159494 0.566692 H\n0.843041 0.840506 0.433308 H\n0.168924 0.389847 0.600140 H\n0.831076 0.610153 0.399860 H\n0.184418 0.772631 0.871386 O\n0.815582 0.227369 0.128614 O\n0.018148 0.582056 0.712406 O\n0.981852 0.417944 0.287594 O\n0.356038 0.708504 0.631440 O\n0.643962 0.291496 0.368560 O\n0.997513 0.988844 0.662791 O\n0.002487 0.011156 0.337209 O\n0.775991 0.151030 0.857666 O\n0.224009 0.848970 0.142334 O\n0.613048 0.997568 0.691410 O\n0.386952 0.002432 0.308590 O\n0.723230 0.333171 0.632360 O\n0.276770 0.666829 0.367640 O\n0.205750 0.223932 0.916159 O\n0.794250 0.776068 0.083841 O\n0.610049 0.597090 0.878817 O\n0.389951 0.402910 0.121183 O\n0.754149 0.734988 0.455848 O\n0.245851 0.265012 0.544152 O\n",
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{
"id": "mp-553891",
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"structure_string": "Mg8 B4 P12 H24 O56\n1.0\n7.182773 0.000000 0.000000\n0.000000 8.759587 0.000000\n0.000000 0.000000 16.480386\nMg B P H O\n8 4 12 24 56\ndirect\n0.818563 0.173461 0.305610 Mg\n0.179574 0.303253 0.208075 Mg\n0.318563 0.326539 0.694390 Mg\n0.181437 0.673461 0.194390 Mg\n0.679574 0.196747 0.791925 Mg\n0.820426 0.803253 0.291925 Mg\n0.681437 0.826539 0.805610 Mg\n0.320426 0.696747 0.708075 Mg\n0.654198 0.583522 0.417560 B\n0.845802 0.416478 0.917560 B\n0.345802 0.083522 0.082440 B\n0.154198 0.916478 0.582440 B\n0.012891 0.496032 0.361641 P\n0.512891 0.003968 0.638359 P\n0.864998 0.472232 0.083327 P\n0.048853 0.001023 0.734783 P\n0.635002 0.527768 0.583327 P\n0.987109 0.996032 0.138359 P\n0.364998 0.027768 0.916673 P\n0.451147 0.998977 0.234783 P\n0.135002 0.972232 0.416673 P\n0.548853 0.498977 0.265217 P\n0.487109 0.503968 0.861641 P\n0.951147 0.501023 0.765217 P\n0.689520 0.105431 0.461615 H\n0.692272 0.338179 0.166291 H\n0.587467 0.806335 0.418047 H\n0.266609 0.778266 0.043339 H\n0.733391 0.278266 0.456661 H\n0.703341 0.012914 0.091634 H\n0.310480 0.605431 0.038385 H\n0.203341 0.487086 0.908366 H\n0.810480 0.894569 0.961615 H\n0.296659 0.512914 0.408366 H\n0.307728 0.838179 0.333709 H\n0.189520 0.394569 0.538385 H\n0.796659 0.987086 0.591634 H\n0.233391 0.221734 0.543339 H\n0.912533 0.193665 0.918047 H\n0.807728 0.661821 0.666291 H\n0.087467 0.693665 0.581953 H\n0.791220 0.343305 0.632362 H\n0.412533 0.306335 0.081953 H\n0.291220 0.156695 0.367638 H\n0.208780 0.843305 0.867638 H\n0.766609 0.721734 0.956661 H\n0.708780 0.656695 0.132362 H\n0.192272 0.161821 0.833709 H\n0.764290 0.632619 0.077501 O\n0.660662 0.635459 0.233326 O\n0.167719 0.501698 0.430653 O\n0.832281 0.001698 0.069347 O\n0.160662 0.864541 0.766674 O\n0.215035 0.151869 0.896704 O\n0.332281 0.498302 0.930653 O\n0.527922 0.863870 0.693470 O\n0.062664 0.940705 0.503236 O\n0.026899 0.344523 0.315295 O\n0.284965 0.848131 0.396704 O\n0.353067 0.490581 0.226333 O\n0.526899 0.155477 0.684705 O\n0.022781 0.476613 0.144791 O\n0.473101 0.655477 0.815295 O\n0.264290 0.867381 0.922499 O\n0.693723 0.743627 0.401962 O\n0.153642 0.153553 0.746986 O\n0.791704 0.811150 0.922781 O\n0.735710 0.367381 0.577501 O\n0.839338 0.364541 0.733326 O\n0.437336 0.059295 0.003236 O\n0.937336 0.440705 0.996764 O\n0.669763 0.504353 0.913008 O\n0.472078 0.363870 0.806530 O\n0.806277 0.256373 0.901962 O\n0.522781 0.023387 0.855209 O\n0.667719 0.998302 0.569347 O\n0.973101 0.844523 0.184705 O\n0.562664 0.559295 0.496764 O\n0.291704 0.688850 0.077219 O\n0.193723 0.756373 0.598038 O\n0.477219 0.523387 0.644791 O\n0.027922 0.636130 0.306530 O\n0.653642 0.346447 0.253014 O\n0.708296 0.188850 0.422781 O\n0.346358 0.846447 0.246986 O\n0.169763 0.995647 0.086992 O\n0.646933 0.990581 0.273667 O\n0.513048 0.520484 0.359970 O\n0.784965 0.651869 0.603296 O\n0.339338 0.135459 0.266674 O\n0.715035 0.348131 0.103296 O\n0.972078 0.136130 0.193470 O\n0.977219 0.976613 0.355209 O\n0.486952 0.020484 0.140030 O\n0.306277 0.243627 0.098038 O\n0.830237 0.495647 0.413008 O\n0.146933 0.509419 0.726333 O\n0.846358 0.653553 0.753014 O\n0.208296 0.311150 0.577219 O\n0.986952 0.479516 0.859970 O\n0.330237 0.004353 0.586992 O\n0.235710 0.132619 0.422499 O\n0.013048 0.979516 0.640030 O\n0.853067 0.009419 0.773667 O\n",
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"elements": [
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"formula_full": "Mg8 B4 P12 H24 O56",
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"updated_at": "2021-11-28T01:36:38.971000Z",
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{
"id": "mp-542843",
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"structure_string": "Mg4 B8 P8 H32 O52\n1.0\n14.826326 0.000000 0.000000\n0.000000 7.807684 0.000000\n0.000000 0.066023 8.345217\nMg B P H O\n4 8 8 32 52\ndirect\n0.464316 0.249202 0.200046 Mg\n0.964316 0.750798 0.299954 Mg\n0.535684 0.750798 0.799954 Mg\n0.035684 0.249202 0.700046 Mg\n0.717311 0.916423 0.939238 B\n0.217311 0.083577 0.560762 B\n0.282689 0.083577 0.060762 B\n0.782689 0.916423 0.439238 B\n0.664335 0.416688 0.226699 B\n0.164335 0.583312 0.273301 B\n0.335665 0.583312 0.773301 B\n0.835665 0.416688 0.726699 B\n0.713045 0.566670 0.933943 P\n0.213045 0.433330 0.566057 P\n0.286955 0.433330 0.066057 P\n0.786955 0.566670 0.433943 P\n0.839035 0.065364 0.725216 P\n0.339035 0.934636 0.774784 P\n0.160965 0.934636 0.274784 P\n0.660965 0.065364 0.225216 P\n0.132854 0.959163 0.724699 H\n0.632854 0.040837 0.775301 H\n0.867146 0.040837 0.275301 H\n0.367146 0.959163 0.224699 H\n0.550291 0.548053 0.163867 H\n0.050291 0.451947 0.336133 H\n0.449709 0.451947 0.836133 H\n0.949709 0.548053 0.663867 H\n0.992817 0.244964 0.020707 H\n0.492817 0.755036 0.479293 H\n0.007183 0.755036 0.979293 H\n0.507183 0.244964 0.520707 H\n0.098062 0.209742 0.009063 H\n0.598062 0.790258 0.490937 H\n0.901938 0.790258 0.990937 H\n0.401938 0.209742 0.509063 H\n0.948838 0.276492 0.420072 H\n0.448838 0.723508 0.079928 H\n0.051162 0.723508 0.579928 H\n0.551162 0.276492 0.920072 H\n0.027806 0.145833 0.383341 H\n0.527806 0.854167 0.116659 H\n0.972194 0.854167 0.616659 H\n0.472194 0.145833 0.883341 H\n0.842124 0.230462 0.071993 H\n0.342124 0.769538 0.428007 H\n0.157876 0.769538 0.928007 H\n0.657876 0.230462 0.571993 H\n0.882716 0.358703 0.193530 H\n0.382716 0.641297 0.306470 H\n0.117284 0.641297 0.806470 H\n0.617284 0.358703 0.693530 H\n0.939569 0.044106 0.698125 O\n0.439569 0.955894 0.801875 O\n0.060431 0.955894 0.301875 O\n0.560431 0.044106 0.198125 O\n0.803159 0.545332 0.841404 O\n0.303159 0.454668 0.658596 O\n0.196841 0.454668 0.158596 O\n0.696841 0.545332 0.341404 O\n0.629145 0.548933 0.829944 O\n0.129145 0.451067 0.670056 O\n0.370855 0.451067 0.170056 O\n0.870855 0.548933 0.329944 O\n0.782165 0.046643 0.569040 O\n0.282165 0.953357 0.930960 O\n0.217835 0.953357 0.430960 O\n0.717835 0.046643 0.069040 O\n0.806167 0.935608 0.855256 O\n0.306167 0.064392 0.644744 O\n0.193833 0.064392 0.144744 O\n0.693833 0.935608 0.355256 O\n0.784455 0.433057 0.572959 O\n0.284455 0.566943 0.927041 O\n0.215545 0.566943 0.427041 O\n0.715545 0.433057 0.072959 O\n0.217506 0.253908 0.484958 O\n0.717506 0.746092 0.015042 O\n0.782494 0.746092 0.515042 O\n0.282494 0.253908 0.984958 O\n0.815088 0.245221 0.793660 O\n0.315088 0.754779 0.706340 O\n0.184912 0.754779 0.206340 O\n0.684912 0.245221 0.293660 O\n0.138820 0.068488 0.665485 O\n0.638820 0.931512 0.834515 O\n0.861180 0.931512 0.334515 O\n0.361180 0.068488 0.165485 O\n0.567581 0.433250 0.204662 O\n0.067581 0.566750 0.295338 O\n0.432419 0.566750 0.795338 O\n0.932419 0.433250 0.704662 O\n0.045017 0.241939 0.946271 O\n0.545017 0.758061 0.553729 O\n0.954983 0.758061 0.053729 O\n0.454983 0.241939 0.446271 O\n0.013027 0.256579 0.438247 O\n0.513027 0.743421 0.061753 O\n0.986973 0.743421 0.561753 O\n0.486973 0.256579 0.938247 O\n0.892984 0.244252 0.145977 O\n0.392984 0.755748 0.354023 O\n0.107016 0.755748 0.854023 O\n0.607016 0.244252 0.645977 O\n",
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{
"id": "mp-1182664",
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"structure_string": "Mg4 Be6 P6 H26 O38\n1.0\n10.314879 -0.154187 0.000000\n-5.288304 8.781794 0.000000\n0.000000 0.000000 8.445779\nMg Be P H O\n4 6 6 26 38\ndirect\n0.669259 0.328202 0.583336 Mg\n0.330741 0.671798 0.083336 Mg\n0.670163 0.335965 0.940380 Mg\n0.329837 0.664035 0.440380 Mg\n0.190908 0.095516 0.103233 Be\n0.895741 0.804612 0.106281 Be\n0.910161 0.098549 0.113145 Be\n0.809092 0.904484 0.603233 Be\n0.104259 0.195388 0.606281 Be\n0.089839 0.901451 0.613145 Be\n0.325824 0.158172 0.783503 P\n0.830522 0.682532 0.783987 P\n0.860691 0.181723 0.788449 P\n0.674176 0.841828 0.283503 P\n0.169478 0.317468 0.283987 P\n0.139309 0.818277 0.288449 P\n0.000073 0.000214 0.908015 H\n0.999927 0.999786 0.408015 H\n0.348923 0.055642 0.277937 H\n0.717053 0.636252 0.311142 H\n0.998635 0.998686 0.307757 H\n0.651077 0.944358 0.777937 H\n0.282947 0.363748 0.811142 H\n0.001365 0.001314 0.807757 H\n0.593383 0.138643 0.189230 H\n0.465383 0.387196 0.106077 H\n0.901306 0.550060 0.115311 H\n0.406617 0.861357 0.689230 H\n0.534617 0.612804 0.606077 H\n0.098694 0.449940 0.615311 H\n0.257328 0.407538 0.006517 H\n0.141282 0.585877 0.836812 H\n0.577605 0.899966 0.015830 H\n0.742672 0.592462 0.506517 H\n0.858718 0.414123 0.336812 H\n0.422395 0.100034 0.515830 H\n0.611006 0.541485 0.038233 H\n0.961221 0.457627 0.032727 H\n0.512620 0.036135 0.035156 H\n0.388994 0.458515 0.538233 H\n0.038779 0.542373 0.532727 H\n0.487380 0.963865 0.535156 H\n0.251877 0.260554 0.741598 O\n0.004072 0.776843 0.750873 O\n0.758094 0.997712 0.738722 O\n0.748123 0.739446 0.241598 O\n0.995928 0.223157 0.250873 O\n0.241906 0.002288 0.238722 O\n0.274961 0.095353 0.948782 O\n0.800233 0.714295 0.953981 O\n0.913902 0.187626 0.956407 O\n0.725039 0.904647 0.448782 O\n0.199767 0.285705 0.453981 O\n0.086098 0.812374 0.456407 O\n0.262129 0.032539 0.656317 O\n0.747971 0.732946 0.664330 O\n0.992308 0.249649 0.669077 O\n0.737871 0.967461 0.156317 O\n0.252029 0.267054 0.164330 O\n0.007692 0.750351 0.169077 O\n0.498600 0.257367 0.767261 O\n0.763194 0.509914 0.762685 O\n0.757913 0.245792 0.769889 O\n0.501400 0.742633 0.267261 O\n0.236806 0.490086 0.262685 O\n0.242087 0.754208 0.269889 O\n0.859458 0.439861 0.449631 O\n0.519245 0.131722 0.460329 O\n0.689451 0.515927 0.421708 O\n0.140542 0.560139 0.949631 O\n0.480755 0.868278 0.960329 O\n0.310549 0.484073 0.921708 O\n0.866010 0.443483 0.082055 O\n0.556866 0.142323 0.083513 O\n0.569860 0.433517 0.065982 O\n0.133990 0.556516 0.582055 O\n0.443134 0.857677 0.583513 O\n0.430140 0.566483 0.565982 O\n0.000018 0.995744 0.091807 O\n0.999982 0.004256 0.591807 O\n",
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"formula_full": "Mg4 Be6 P6 H26 O38",
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"updated_at": "2021-11-28T01:39:56.907000Z",
"spacegroup": 4
},
{
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"structure_string": "Mg2 Co2 H32 Cl8 O16\n1.0\n0.586983 6.305217 0.913866\n-6.037325 0.026654 8.393486\n6.173544 0.047489 8.831309\nMg Co H Cl O\n2 2 32 8 16\ndirect\n0.500006 0.000000 0.499996 Mg\n0.500000 0.500004 0.999996 Mg\n0.000000 0.499998 0.500000 Co\n0.999998 0.999998 0.999999 Co\n0.387941 0.080125 0.860877 H\n0.388177 0.581148 0.360286 H\n0.612058 0.919873 0.139124 H\n0.611823 0.418850 0.639715 H\n0.226713 0.192065 0.792135 H\n0.226425 0.693661 0.292930 H\n0.773286 0.807933 0.207866 H\n0.773574 0.306337 0.707070 H\n0.107580 0.086956 0.570648 H\n0.107212 0.586723 0.071314 H\n0.892417 0.913047 0.429352 H\n0.892787 0.413275 0.928686 H\n0.157149 0.969739 0.701093 H\n0.156399 0.468267 0.201181 H\n0.842852 0.030264 0.298906 H\n0.843601 0.531730 0.798818 H\n0.463526 0.259114 0.531537 H\n0.462397 0.758927 0.031556 H\n0.536474 0.740885 0.468465 H\n0.537606 0.241072 0.968445 H\n0.704609 0.233675 0.474466 H\n0.703646 0.733610 0.974642 H\n0.295393 0.766325 0.525534 H\n0.296357 0.266389 0.025359 H\n0.673921 0.964523 0.726837 H\n0.674976 0.464882 0.226447 H\n0.326079 0.035475 0.273163 H\n0.325023 0.535118 0.773552 H\n0.722723 0.833129 0.682043 H\n0.722685 0.333170 0.182086 H\n0.277276 0.166869 0.317958 H\n0.277313 0.666831 0.817913 H\n0.032366 0.299305 0.420342 Cl\n0.030699 0.798599 0.921452 Cl\n0.967624 0.700701 0.579662 Cl\n0.969304 0.201407 0.078549 Cl\n0.727813 0.101977 0.850522 Cl\n0.728557 0.602879 0.350066 Cl\n0.272178 0.898022 0.149484 Cl\n0.271454 0.397116 0.649933 Cl\n0.238761 0.094299 0.846006 O\n0.238475 0.595864 0.346704 O\n0.761238 0.905699 0.153997 O\n0.761524 0.404135 0.653298 O\n0.192232 0.003629 0.603615 O\n0.192469 0.503535 0.103753 O\n0.807768 0.996373 0.396384 O\n0.807533 0.496464 0.896246 O\n0.560828 0.193705 0.502518 O\n0.559781 0.693798 0.002208 O\n0.439173 0.806296 0.497479 O\n0.440221 0.306203 0.997789 O\n0.624277 0.910703 0.677757 O\n0.624552 0.410892 0.177795 O\n0.375723 0.089296 0.322243 O\n0.375449 0.589112 0.822201 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Mg",
"Co",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-Mg-O",
"density": 1.8509466903186231,
"density_atomic": 0.09058093553658951,
"volume": 662.3910389594446,
"volume_molar": 6.648353457960698,
"formula_full": "Mg2 Co2 H32 Cl8 O16",
"formula_reduced": "MgCoH16(ClO2)4",
"formula_anonymous": "ABC4D8E16",
"energy": -302.27994946,
"energy_per_atom": -5.0379991576666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.09994946,
"band_gap": 0.3551999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.447000Z",
"spacegroup": 2
},
{
"id": "mp-1043158",
"created_at": "2022-09-04T14:45:38.413915Z",
"structure_string": "Mg4 Co4 Ni4 P8 O36\n1.0\n6.232683 0.000000 0.000000\n0.000000 7.229431 0.000000\n0.000000 0.301627 14.222570\nMg Co Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.890956 0.276947 Mg\n0.750000 0.644795 0.770410 Mg\n0.250000 0.109044 0.723053 Mg\n0.250000 0.355205 0.229590 Mg\n0.750000 0.350680 0.380145 Co\n0.250000 0.649320 0.619855 Co\n0.250000 0.852973 0.122661 Co\n0.750000 0.147027 0.877339 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.250000 0.359298 0.434008 P\n0.750000 0.640702 0.565992 P\n0.750000 0.863832 0.071052 P\n0.250000 0.136168 0.928948 P\n0.750000 0.383132 0.197946 P\n0.250000 0.616868 0.802054 P\n0.250000 0.893403 0.304899 P\n0.750000 0.106597 0.695101 P\n0.462424 0.603879 0.858448 O\n0.962424 0.396121 0.141552 O\n0.537428 0.104618 0.638072 O\n0.037428 0.895382 0.361928 O\n0.537576 0.396121 0.141552 O\n0.037576 0.603879 0.858448 O\n0.462572 0.895382 0.361928 O\n0.962572 0.104618 0.638072 O\n0.250000 0.323109 0.979148 O\n0.750000 0.676891 0.020852 O\n0.750000 0.834359 0.518201 O\n0.250000 0.165641 0.481799 O\n0.750000 0.149006 0.447186 O\n0.250000 0.850994 0.552814 O\n0.250000 0.643281 0.047471 O\n0.750000 0.356719 0.952529 O\n0.750000 0.199805 0.258537 O\n0.250000 0.800195 0.741463 O\n0.250000 0.714244 0.244162 O\n0.750000 0.285756 0.755838 O\n0.060561 0.127777 0.857357 O\n0.560561 0.872223 0.142643 O\n0.938001 0.628295 0.638045 O\n0.438001 0.371705 0.361955 O\n0.939439 0.872223 0.142643 O\n0.439439 0.127777 0.857357 O\n0.061999 0.371705 0.361955 O\n0.561999 0.628295 0.638045 O\n0.750000 0.939650 0.768099 O\n0.250000 0.060350 0.231901 O\n0.250000 0.462580 0.724414 O\n0.750000 0.537420 0.275586 O\n0.750000 0.023870 0.001347 O\n0.250000 0.976130 0.998653 O\n0.250000 0.503594 0.507822 O\n0.750000 0.496406 0.492178 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Mg-Ni-O-P",
"density": 3.605566193892118,
"density_atomic": 0.08738377274561285,
"volume": 640.8512500716159,
"volume_molar": 6.891600775273627,
"formula_full": "Mg4 Co4 Ni4 P8 O36",
"formula_reduced": "MgCoNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -401.88233358,
"energy_per_atom": -7.176470242500001,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.43433358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5534055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.035000Z",
"spacegroup": 11
}
]
}