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{
"id": "mp-720532",
"created_at": "2022-09-04T14:42:40.760042Z",
"structure_string": "H4 Os28 C80 O76\n1.0\n20.779344 0.000000 0.000000\n0.000000 9.958244 0.000000\n0.000000 0.289232 15.553646\nH Os C O\n4 28 80 76\ndirect\n0.434677 0.523996 0.397263 H\n0.065323 0.023996 0.897263 H\n0.565323 0.476004 0.602737 H\n0.934677 0.976004 0.102737 H\n0.360798 0.505800 0.344345 Os\n0.139202 0.005800 0.844345 Os\n0.639202 0.494200 0.655655 Os\n0.860798 0.994200 0.155655 Os\n0.300932 0.428109 0.104192 Os\n0.199068 0.928109 0.604192 Os\n0.699068 0.571891 0.895808 Os\n0.800932 0.071891 0.395808 Os\n0.388149 0.791542 0.279816 Os\n0.111851 0.291542 0.779816 Os\n0.611851 0.208458 0.720184 Os\n0.888149 0.708458 0.220184 Os\n0.229629 0.497558 0.262485 Os\n0.270371 0.997558 0.762485 Os\n0.770371 0.502442 0.737515 Os\n0.729629 0.002442 0.237515 Os\n0.291416 0.706202 0.150316 Os\n0.208584 0.206202 0.650316 Os\n0.708584 0.293798 0.849684 Os\n0.791416 0.793798 0.349684 Os\n0.491495 0.600442 0.314395 Os\n0.008505 0.100442 0.814395 Os\n0.508505 0.399558 0.685605 Os\n0.991495 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0.913997 C\n0.467876 0.332656 0.586003 C\n0.032124 0.832656 0.086003 C\n0.546300 0.693085 0.236061 C\n0.953700 0.193085 0.736061 C\n0.453700 0.306915 0.763939 C\n0.046300 0.806915 0.263939 C\n0.458804 0.404709 0.169628 C\n0.041196 0.904709 0.669628 C\n0.541196 0.595291 0.830372 C\n0.958804 0.095291 0.330372 C\n0.456057 0.643908 0.081840 C\n0.043943 0.143908 0.581840 C\n0.543943 0.356092 0.918160 C\n0.956057 0.856092 0.418160 C\n0.320736 0.525142 0.221673 C\n0.179264 0.025142 0.721673 C\n0.679264 0.474858 0.778327 C\n0.820736 0.974858 0.278327 C\n0.306270 0.496036 0.527936 O\n0.193730 0.996036 0.027936 O\n0.693730 0.503964 0.472064 O\n0.806270 0.003964 0.972064 O\n0.390988 0.209631 0.336743 O\n0.109012 0.709631 0.836743 O\n0.609012 0.790369 0.663257 O\n0.890988 0.290369 0.163257 O\n0.335566 0.136321 0.144302 O\n0.164434 0.636321 0.644302 O\n0.664434 0.863679 0.855698 O\n0.835566 0.363679 0.355698 O\n0.174852 0.324042 0.026425 O\n0.325148 0.824042 0.526425 O\n0.825148 0.675958 0.973575 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O\n0.185226 0.892766 0.216425 O\n0.314774 0.392766 0.716425 O\n0.814774 0.107234 0.783575 O\n0.685226 0.607234 0.283575 O\n0.198797 0.665116 0.999692 O\n0.301203 0.165116 0.499692 O\n0.801203 0.334884 0.000308 O\n0.698797 0.834884 0.500308 O\n0.573622 0.345938 0.324067 O\n0.926378 0.845938 0.824067 O\n0.426378 0.654062 0.675933 O\n0.073622 0.154062 0.175933 O\n0.557620 0.711535 0.473700 O\n0.942380 0.211535 0.973700 O\n0.442380 0.288465 0.526300 O\n0.057620 0.788465 0.026300 O\n0.579551 0.752796 0.189083 O\n0.920449 0.252796 0.689083 O\n0.420449 0.247204 0.810917 O\n0.079551 0.747204 0.310917 O\n0.486055 0.302753 0.165988 O\n0.013945 0.802753 0.665988 O\n0.513945 0.697247 0.834012 O\n0.986055 0.197247 0.334012 O\n0.483967 0.691147 0.023730 O\n0.016033 0.191147 0.523730 O\n0.516033 0.308853 0.976270 O\n0.983967 0.808853 0.476270 O\n",
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"nelements": 4,
"elements": [
"H",
"Os",
"C",
"O"
],
"chemical_system": "C-H-O-Os",
"density": 3.8733347321805085,
"density_atomic": 0.0584132059778552,
"volume": 3218.4502948061427,
"volume_molar": 10.309553566162812,
"formula_full": "H4 Os28 C80 O76",
"formula_reduced": "HOs7C20O19",
"formula_anonymous": "AB7C19D20",
"energy": -1598.38558294,
"energy_per_atom": -8.502050973085106,
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"updated_at": "2021-11-28T01:35:53.797000Z",
"spacegroup": 14
},
{
"id": "mp-680053",
"created_at": "2022-09-04T14:39:29.003791Z",
"structure_string": "Bi96 Ru12 Br80\n1.0\n14.184137 0.000000 0.000000\n0.000000 14.182394 0.000000\n0.000000 0.000000 33.167627\nBi Ru Br\n96 12 80\ndirect\n0.090300 0.845930 0.749590 Bi\n0.299998 0.398179 0.639871 Bi\n0.846403 0.090180 0.249463 Bi\n0.590540 0.153755 0.250465 Bi\n0.182174 0.397489 0.557129 Bi\n0.693891 0.911315 0.541225 Bi\n0.749798 0.249328 0.830908 Bi\n0.909460 0.153755 0.750465 Bi\n0.249956 0.249937 0.788153 Bi\n0.210096 0.789990 0.999934 Bi\n0.193891 0.411315 0.958775 Bi\n0.250202 0.749328 0.169092 Bi\n0.789904 0.289990 0.000066 Bi\n0.389612 0.315989 0.358267 Bi\n0.315902 0.102247 0.557412 Bi\n0.104848 0.199939 0.140031 Bi\n0.604848 0.699939 0.359969 Bi\n0.196871 0.104909 0.639973 Bi\n0.601860 0.803194 0.860139 Bi\n0.587101 0.806331 0.041762 Bi\n0.682174 0.897489 0.942871 Bi\n0.890162 0.685131 0.641610 Bi\n0.102766 0.182454 0.557176 Bi\n0.249564 0.750022 0.830958 Bi\n0.395152 0.199939 0.640031 Bi\n0.307901 0.088110 0.958467 Bi\n0.109838 0.185131 0.358390 Bi\n0.750044 0.749937 0.211847 Bi\n0.696871 0.604909 0.860027 Bi\n0.895152 0.699939 0.859969 Bi\n0.200002 0.398179 0.139871 Bi\n0.184098 0.102247 0.057412 Bi\n0.807901 0.588110 0.541533 Bi\n0.654264 0.409395 0.249595 Bi\n0.250436 0.750022 0.330958 Bi\n0.806109 0.911315 0.041225 Bi\n0.684512 0.890320 0.141887 Bi\n0.845736 0.409395 0.749595 Bi\n0.390162 0.185131 0.858390 Bi\n0.154264 0.909395 0.250405 Bi\n0.089949 0.192211 0.958963 Bi\n0.750202 0.249328 0.330908 Bi\n0.817826 0.897489 0.442871 Bi\n0.602140 0.815969 0.442616 Bi\n0.610388 0.815989 0.641733 Bi\n0.110388 0.315989 0.858267 Bi\n0.306109 0.411315 0.458775 Bi\n0.410051 0.192211 0.458963 Bi\n0.315488 0.390320 0.858113 Bi\n0.101860 0.303194 0.639861 Bi\n0.315321 0.110482 0.358434 Bi\n0.153597 0.590180 0.750537 Bi\n0.345736 0.909395 0.750405 Bi\n0.799998 0.898179 0.860129 Bi\n0.303129 0.104909 0.139973 Bi\n0.692099 0.588110 0.041533 Bi\n0.289904 0.789990 0.499934 Bi\n0.684679 0.610483 0.641566 Bi\n0.397234 0.182454 0.057176 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Bi\n0.412899 0.306331 0.958238 Bi\n0.184512 0.390320 0.358113 Bi\n0.192099 0.088110 0.458467 Bi\n0.710096 0.289990 0.500066 Bi\n0.184679 0.110482 0.858434 Bi\n0.250229 0.250106 0.417050 Ru\n0.750229 0.750106 0.082950 Ru\n0.250191 0.249868 0.004660 Ru\n0.249809 0.249868 0.504660 Ru\n0.749971 0.249739 0.249979 Ru\n0.249771 0.250106 0.917050 Ru\n0.749809 0.749868 0.995340 Ru\n0.249971 0.749739 0.250021 Ru\n0.749771 0.750106 0.582950 Ru\n0.250029 0.749739 0.750021 Ru\n0.750191 0.749868 0.495340 Ru\n0.750029 0.249739 0.749979 Ru\n0.823332 0.550368 0.257544 Br\n0.979700 0.370878 0.952337 Br\n0.374719 0.509786 0.951517 Br\n0.990090 0.121409 0.451123 Br\n0.571262 0.368485 0.660056 Br\n0.949743 0.676827 0.757179 Br\n0.568997 0.137000 0.342926 Br\n0.124797 0.979649 0.952233 Br\n0.550257 0.676827 0.257179 Br\n0.363409 0.568375 0.341690 Br\n0.479700 0.870878 0.547663 Br\n0.949852 0.823317 0.257537 Br\n0.520300 0.370878 0.452336 Br\n0.449743 0.176827 0.742821 Br\n0.067751 0.861696 0.658614 Br\n0.130613 0.571008 0.660032 Br\n0.509910 0.121409 0.951123 Br\n0.550148 0.823317 0.757537 Br\n0.677522 0.411292 0.950052 Br\n0.429367 0.631206 0.839731 Br\n0.676668 0.550368 0.757544 Br\n0.071262 0.868485 0.839944 Br\n0.630613 0.071008 0.839968 Br\n0.932249 0.361696 0.341386 Br\n0.068997 0.637000 0.157074 Br\n0.323339 0.449990 0.742843 Br\n0.361304 0.931613 0.842795 Br\n0.780179 0.137830 0.950343 Br\n0.676661 0.949990 0.257157 Br\n0.570633 0.131206 0.160269 Br\n0.177522 0.911292 0.549948 Br\n0.428738 0.868485 0.339944 Br\n0.567751 0.361696 0.841386 Br\n0.009910 0.621409 0.548877 Br\n0.070633 0.631206 0.339731 Br\n0.449852 0.323317 0.242463 Br\n0.490090 0.621409 0.048877 Br\n0.861304 0.431613 0.657205 Br\n0.322478 0.911292 0.049948 Br\n0.136591 0.568375 0.841690 Br\n0.632172 0.429192 0.339772 Br\n0.137927 0.780295 0.450144 Br\n0.863409 0.068375 0.158310 Br\n0.869387 0.071008 0.339968 Br\n0.588160 0.178625 0.549928 Br\n0.625281 0.009786 0.048483 Br\n0.862073 0.280295 0.549856 Br\n0.050257 0.176827 0.242821 Br\n0.088160 0.678625 0.950072 Br\n0.624797 0.479649 0.547767 Br\n0.431003 0.637000 0.657074 Br\n0.176668 0.050368 0.742456 Br\n0.432249 0.861696 0.158614 Br\n0.911840 0.178625 0.049928 Br\n0.375203 0.979649 0.452233 Br\n0.280179 0.637830 0.549657 Br\n0.822478 0.411292 0.450052 Br\n0.125281 0.509786 0.451517 Br\n0.369387 0.571008 0.160032 Br\n0.637927 0.280295 0.049856 Br\n0.875203 0.479649 0.047767 Br\n0.931003 0.137000 0.842926 Br\n0.411840 0.678625 0.450072 Br\n0.636591 0.068375 0.658310 Br\n0.928738 0.368485 0.160056 Br\n0.176661 0.449990 0.242843 Br\n0.132172 0.929192 0.160228 Br\n0.138696 0.931613 0.342795 Br\n0.367828 0.929192 0.660228 Br\n0.719821 0.137830 0.450343 Br\n0.874719 0.009786 0.548483 Br\n0.050148 0.323317 0.742463 Br\n0.362073 0.780295 0.950144 Br\n0.823339 0.949990 0.757157 Br\n0.219821 0.637830 0.049657 Br\n0.020300 0.870878 0.047663 Br\n0.867828 0.429192 0.839772 Br\n0.323332 0.050368 0.242456 Br\n0.638696 0.431613 0.157205 Br\n0.929367 0.131206 0.660269 Br\n",
"nsites": 188,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"Br"
],
"chemical_system": "Bi-Br-Ru",
"density": 6.885709133400088,
"density_atomic": 0.028176755592409827,
"volume": 6672.166331692315,
"volume_molar": 21.372725969991475,
"formula_full": "Bi96 Ru12 Br80",
"formula_reduced": "Bi24Ru3Br20",
"formula_anonymous": "A3B20C24",
"energy": -738.14213094,
"energy_per_atom": -3.926287930531915,
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"updated_at": "2021-11-28T01:34:37.091000Z",
"spacegroup": 33
},
{
"id": "mp-680291",
"created_at": "2022-09-04T14:40:33.078823Z",
"structure_string": "Ba60 Fe28 S100\n1.0\n9.616609 0.000000 0.000000\n0.000000 12.757111 0.000000\n0.000000 0.000000 42.303239\nBa Fe S\n60 28 100\ndirect\n0.250000 0.514784 0.586621 Ba\n0.750000 0.080338 0.314225 Ba\n0.015381 0.778037 0.784825 Ba\n0.250000 0.956199 0.476161 Ba\n0.974472 0.158558 0.014842 Ba\n0.515381 0.278037 0.715175 Ba\n0.530143 0.394079 0.315403 Ba\n0.530143 0.105921 0.815403 Ba\n0.987127 0.656518 0.891286 Ba\n0.015381 0.721963 0.284825 Ba\n0.496470 0.296629 0.906315 Ba\n0.469857 0.894079 0.184597 Ba\n0.030143 0.605921 0.684597 Ba\n0.484619 0.721963 0.284825 Ba\n0.750000 0.498832 0.225316 Ba\n0.512873 0.843482 0.391286 Ba\n0.987127 0.843482 0.391286 Ba\n0.525528 0.341442 0.514842 Ba\n0.503530 0.703371 0.093685 Ba\n0.750000 0.043801 0.523839 Ba\n0.003530 0.296629 0.906315 Ba\n0.012873 0.343482 0.108714 Ba\n0.250000 0.919662 0.685775 Ba\n0.996470 0.703371 0.093685 Ba\n0.750000 0.485216 0.413379 Ba\n0.750000 0.001168 0.725316 Ba\n0.487127 0.156518 0.608714 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"elements": [
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],
"chemical_system": "Ba-Fe-S",
"density": 4.162661882660914,
"density_atomic": 0.03622512856357851,
"volume": 5189.767640714988,
"volume_molar": 16.624208108552534,
"formula_full": "Ba60 Fe28 S100",
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"updated_at": "2021-11-28T01:34:56.672000Z",
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},
{
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"created_at": "2022-09-04T14:45:57.086670Z",
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H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
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"elements": [
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"H",
"C",
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"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
"formula_reduced": "CdH24C4(BrN2)6",
"formula_anonymous": "AB4C6D12E24",
"energy": -1023.49105344,
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"updated_at": "2021-11-28T01:37:11.893000Z",
"spacegroup": 14
},
{
"id": "mp-782105",
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{
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}