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{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
"structure_string": "U4 P8 H144 C48 Br8 N24 O16\n1.0\n10.825770 0.000000 0.000000\n0.000000 10.825770 0.000000\n0.000000 -0.000000 24.987677\nU P H C Br N O\n4 8 144 48 8 24 16\ndirect\n0.523846 0.476154 0.750000 U\n0.476154 0.523846 0.250000 U\n0.976154 0.976154 0.500000 U\n0.023846 0.023846 -0.000000 U\n0.282883 0.215739 0.762747 P\n0.717117 0.784261 0.262747 P\n0.715739 0.217117 0.512747 P\n0.284261 0.782883 0.012747 P\n0.784261 0.717117 0.737253 P\n0.215739 0.282883 0.237253 P\n0.217117 0.715739 0.487253 P\n0.782883 0.284261 0.987253 P\n0.239074 0.359679 0.675175 H\n0.760926 0.640321 0.175175 H\n0.859679 0.260926 0.425175 H\n0.140321 0.739074 0.925175 H\n0.640321 0.760926 0.824825 H\n0.359679 0.239074 0.324825 H\n0.260926 0.859679 0.574825 H\n0.739074 0.140321 0.074825 H\n0.091107 0.287519 0.667641 H\n0.908893 0.712481 0.167641 H\n0.787519 0.408893 0.417641 H\n0.212481 0.591107 0.917641 H\n0.712481 0.908893 0.832359 H\n0.287519 0.091107 0.332359 H\n0.408893 0.787519 0.582359 H\n0.591107 0.212481 0.082359 H\n0.215521 0.244827 0.624779 H\n0.784479 0.755173 0.124779 H\n0.744827 0.284479 0.374779 H\n0.255173 0.715521 0.874779 H\n0.755173 0.784479 0.875221 H\n0.244827 0.215521 0.375221 H\n0.284479 0.744827 0.625221 H\n0.715521 0.255173 0.125221 H\n0.222819 0.983319 0.716733 H\n0.777181 0.016681 0.216733 H\n0.483319 0.277181 0.466733 H\n0.516681 0.722819 0.966733 H\n0.016681 0.777181 0.783267 H\n0.983319 0.222819 0.283267 H\n0.277181 0.483319 0.533267 H\n0.722819 0.516681 0.033267 H\n0.236957 0.029246 0.648299 H\n0.763043 0.970754 0.148299 H\n0.529246 0.263043 0.398299 H\n0.470754 0.736957 0.898299 H\n0.970754 0.763043 0.851701 H\n0.029246 0.236957 0.351701 H\n0.263043 0.529246 0.601701 H\n0.736957 0.470754 0.101701 H\n0.093056 0.045433 0.681403 H\n0.906944 0.954567 0.181403 H\n0.545433 0.406944 0.431403 H\n0.454567 0.593056 0.931403 H\n0.954567 0.906944 0.818597 H\n0.045433 0.093056 0.318597 H\n0.406944 0.545433 0.568597 H\n0.593056 0.454567 0.068597 H\n0.282941 0.385515 0.844114 H\n0.717059 0.614485 0.344114 H\n0.885515 0.217059 0.594114 H\n0.114485 0.782941 0.094114 H\n0.614485 0.717059 0.655886 H\n0.385515 0.282941 0.155886 H\n0.217059 0.885515 0.405886 H\n0.782941 0.114485 0.905886 H\n0.178009 0.299004 0.884942 H\n0.821991 0.700996 0.384942 H\n0.799004 0.321991 0.634942 H\n0.200996 0.678009 0.134942 H\n0.700996 0.821991 0.615058 H\n0.299004 0.178009 0.115058 H\n0.321991 0.799004 0.365058 H\n0.678009 0.200996 0.865058 H\n0.122838 0.422847 0.843654 H\n0.877162 0.577153 0.343654 H\n0.922847 0.377162 0.593654 H\n0.077153 0.622838 0.093654 H\n0.577153 0.877162 0.656346 H\n0.422847 0.122838 0.156346 H\n0.377162 0.922847 0.406346 H\n0.622838 0.077153 0.906346 H\n0.036688 0.141909 0.766943 H\n0.963312 0.858091 0.266943 H\n0.641909 0.463312 0.516943 H\n0.358091 0.536688 0.016943 H\n0.858091 0.963312 0.733057 H\n0.141909 0.036688 0.233057 H\n0.463312 0.641909 0.483057 H\n0.536688 0.358091 0.983057 H\n0.975720 0.279618 0.795102 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H\n0.561698 0.962378 0.539189 H\n0.438302 0.037622 0.039189 H\n0.938302 0.462378 0.710811 H\n0.061698 0.537622 0.210811 H\n0.962378 0.561698 0.460811 H\n0.037622 0.438302 0.960811 H\n0.220932 0.066725 0.853285 H\n0.779068 0.933275 0.353285 H\n0.566725 0.279068 0.603285 H\n0.433275 0.720932 0.103285 H\n0.933275 0.779068 0.646715 H\n0.066725 0.220932 0.146715 H\n0.279068 0.566725 0.396715 H\n0.720932 0.433275 0.896715 H\n0.380225 0.050014 0.869442 H\n0.619775 0.949986 0.369442 H\n0.550014 0.119775 0.619442 H\n0.449986 0.880225 0.119442 H\n0.949986 0.619775 0.630558 H\n0.050014 0.380225 0.130558 H\n0.119775 0.550014 0.380558 H\n0.880225 0.449986 0.880558 H\n0.301899 0.931798 0.832790 H\n0.698101 0.068202 0.332790 H\n0.431798 0.198101 0.582790 H\n0.568202 0.801899 0.082790 H\n0.068202 0.698101 0.667210 H\n0.931798 0.301899 0.167210 H\n0.198101 0.431798 0.417210 H\n0.801899 0.568202 0.917210 H\n0.191977 0.272759 0.665871 C\n0.808023 0.727241 0.165871 C\n0.772759 0.308023 0.415871 C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
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"elements": [
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"H",
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"N",
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],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
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"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
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"total_magnetization": 0.0004275,
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"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1235631",
"created_at": "2022-09-04T14:46:42.834909Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
"nsites": 14,
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"elements": [
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"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.665226800481723,
"density_atomic": 0.06856324083163767,
"volume": 204.19104800454343,
"volume_molar": 8.783337378680555,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.91931696,
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"updated_at": "2021-11-28T01:37:50.294000Z",
"spacegroup": 6
},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
"nsites": 84,
"nelements": 7,
"elements": [
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"Ru",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Ru-S",
"density": 2.0127441614043313,
"density_atomic": 0.08879718831075545,
"volume": 945.9758985389586,
"volume_molar": 6.7819047816298665,
"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
"formula_anonymous": "ABC4D6E8F9G13",
"energy": -511.75915352,
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"formation_energy": null,
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"energy_uncorrected": -489.56315352,
"band_gap": 1.9685,
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"updated_at": "2021-11-28T01:36:02.690000Z",
"spacegroup": 9
},
{
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{
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"id": "mp-560359",
"created_at": "2022-09-04T14:43:16.610064Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.573695 0.000000 0.000000\n-2.978974 10.441969 0.000000\n-2.464395 -3.387639 17.834545\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.294747 0.985438 0.144100 Te\n0.705253 0.014562 0.855900 Te\n0.364420 0.129850 0.602512 Te\n0.767434 0.960415 0.138099 Te\n0.627072 0.353538 0.058441 Te\n0.662350 0.373172 0.391488 Te\n0.895566 0.261240 0.618045 Te\n0.104434 0.738760 0.381955 Te\n0.232566 0.039585 0.861901 Te\n0.372928 0.646462 0.941559 Te\n0.337650 0.626828 0.608512 Te\n0.635580 0.870150 0.397488 Te\n0.871336 0.710888 0.622970 Te\n0.128664 0.289112 0.377030 Te\n0.143367 0.456640 0.131352 S\n0.856633 0.543360 0.868648 S\n0.536895 0.373824 0.754137 Xe\n0.463105 0.626176 0.245863 Xe\n0.096558 0.320833 0.040810 Cl\n0.903442 0.679167 0.959190 Cl\n0.873591 0.423799 0.883456 O\n0.360886 0.234851 0.699525 O\n0.676256 0.990664 0.050023 O\n0.903353 0.627437 0.532339 O\n0.126409 0.576201 0.116544 O\n0.828566 0.371007 0.443636 O\n0.171434 0.628993 0.556364 O\n0.730770 0.549268 0.827094 O\n0.269230 0.450732 0.172906 O\n0.020028 0.576829 0.407085 O\n0.979972 0.423171 0.592915 O\n0.587388 0.188152 0.997897 O\n0.555086 0.956210 0.902337 O\n0.639114 0.765149 0.300475 O\n0.096647 0.372563 0.467661 O\n0.323744 0.009336 0.949977 O\n0.444914 0.043790 0.097663 O\n0.412612 0.811848 0.002103 O\n0.942447 0.742813 0.328184 F\n0.448326 0.333355 0.068710 F\n0.319310 0.957693 0.796622 F\n0.133182 0.070915 0.777946 F\n0.057553 0.257187 0.671816 F\n0.462808 0.280603 0.573288 F\n0.602898 0.911682 0.765748 F\n0.833115 0.794229 0.710524 F\n0.139082 0.125866 0.921049 F\n0.767066 0.553650 0.644544 F\n0.387360 0.549342 0.523398 F\n0.204481 0.156547 0.563061 F\n0.230808 0.123646 0.122403 F\n0.190718 0.609025 0.947839 F\n0.022641 0.695286 0.683024 F\n0.866818 0.929085 0.222054 F\n0.420142 0.791840 0.589199 F\n0.332281 0.476458 0.886402 F\n0.864608 0.349672 0.707095 F\n0.860918 0.874134 0.078951 F\n0.902283 0.117609 0.145672 F\n0.034695 0.393736 0.176276 F\n0.360674 0.201247 0.865194 F\n0.303203 0.705072 0.698302 F\n0.274966 0.743211 0.429292 F\n0.282674 0.267446 0.430077 F\n0.366638 0.030873 0.511719 F\n0.633362 0.969127 0.488281 F\n0.496424 0.368604 0.336789 F\n0.166885 0.205771 0.289476 F\n0.696797 0.294928 0.301698 F\n0.551674 0.666645 0.931290 F\n0.639326 0.798753 0.134806 F\n0.232934 0.446350 0.355456 F\n0.717326 0.732554 0.569923 F\n0.918890 0.160460 0.531913 F\n0.397102 0.088318 0.234252 F\n0.475993 0.897306 0.355239 F\n0.097717 0.882391 0.854328 F\n0.725034 0.256789 0.570708 F\n0.398543 0.576197 0.028652 F\n0.680690 0.042307 0.203378 F\n0.818112 0.122941 0.942861 F\n0.667719 0.523542 0.113598 F\n0.266380 0.983578 0.634696 F\n0.847632 0.066842 0.805624 F\n0.349562 0.842782 0.168611 F\n0.769192 0.876354 0.877597 F\n0.965305 0.606264 0.823724 F\n0.135392 0.650328 0.292905 F\n0.612640 0.450658 0.476602 F\n0.181888 0.877059 0.057139 F\n0.537192 0.719397 0.426712 F\n0.661960 0.299087 0.149528 F\n0.579858 0.208160 0.410801 F\n0.650438 0.157218 0.831389 F\n0.029924 0.125082 0.390675 F\n0.271949 0.461386 0.633508 F\n0.977359 0.304714 0.316976 F\n0.081110 0.839540 0.468087 F\n0.809282 0.390975 0.052161 F\n0.524007 0.102694 0.644761 F\n0.733620 0.016422 0.365304 F\n0.728051 0.538614 0.366492 F\n0.186792 0.894740 0.352137 F\n0.813208 0.105260 0.647863 F\n0.601457 0.423803 0.971348 F\n0.338040 0.700913 0.850472 F\n0.152368 0.933158 0.194376 F\n0.795519 0.843453 0.436939 F\n0.970076 0.874918 0.609325 F\n0.503576 0.631396 0.663211 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Sb",
"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.443511483641424,
"density_atomic": 0.056878326539090314,
"volume": 1969.1155984173806,
"volume_molar": 10.587760094983123,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.20528033,
"energy_per_atom": -4.680404288660715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.57528033,
"band_gap": 1.5847000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.051000Z",
"spacegroup": 2
}
]
}