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{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
"structure_string": "Na48 Tm16 Si48 O144\n1.0\n0.000000 0.000000 -15.131681\n0.000000 -15.223111 0.000000\n-15.312442 0.000000 0.000000\nNa Tm Si O\n48 16 48 144\ndirect\n0.890108 0.131116 0.152611 Na\n0.390108 0.868884 0.347389 Na\n0.109892 0.368884 0.652611 Na\n0.609892 0.631116 0.847389 Na\n0.127378 0.331518 0.117304 Na\n0.627378 0.668482 0.382696 Na\n0.872622 0.168482 0.617304 Na\n0.372622 0.831518 0.882696 Na\n0.138132 0.407981 0.392654 Na\n0.638132 0.592019 0.107346 Na\n0.861868 0.092019 0.892654 Na\n0.361868 0.907981 0.607346 Na\n0.496832 0.053059 0.447532 Na\n0.996832 0.946941 0.052468 Na\n0.503168 0.446941 0.947532 Na\n0.003168 0.553059 0.552468 Na\n0.397883 0.377053 0.161868 Na\n0.897883 0.622947 0.338132 Na\n0.602117 0.122947 0.661868 Na\n0.102117 0.877053 0.838132 Na\n0.347872 0.098467 0.120511 Na\n0.847872 0.901533 0.379489 Na\n0.652128 0.401533 0.620511 Na\n0.152128 0.598467 0.879489 Na\n0.852929 0.380738 0.149604 Na\n0.352929 0.619262 0.350396 Na\n0.147071 0.119262 0.649604 Na\n0.647071 0.880738 0.850396 Na\n0.995656 0.492690 0.004121 Na\n0.495656 0.507310 0.495879 Na\n0.004345 0.007310 0.504121 Na\n0.504344 0.992690 0.995879 Na\n0.629316 0.156023 0.098043 Na\n0.129316 0.843977 0.401957 Na\n0.370684 0.343977 0.598043 Na\n0.870684 0.656023 0.901957 Na\n0.701538 0.252083 0.294764 Na\n0.201538 0.747917 0.205236 Na\n0.298462 0.247917 0.794764 Na\n0.798462 0.752083 0.705236 Na\n0.879566 0.370960 0.411110 Na\n0.379566 0.629040 0.088890 Na\n0.120434 0.129040 0.911110 Na\n0.620434 0.870960 0.588890 Na\n0.249254 0.208470 0.289756 Na\n0.749254 0.791530 0.210244 Na\n0.750746 0.291530 0.789756 Na\n0.250746 0.708470 0.710244 Na\n0.866734 0.124986 0.377950 Tm\n0.366734 0.875014 0.122050 Tm\n0.133266 0.375014 0.877950 Tm\n0.633266 0.624986 0.622050 Tm\n0.613697 0.370175 0.128743 Tm\n0.113697 0.629825 0.371257 Tm\n0.386303 0.129825 0.628743 Tm\n0.886303 0.870175 0.871257 Tm\n0.359095 0.387122 0.379305 Tm\n0.859095 0.612878 0.120695 Tm\n0.640905 0.112878 0.879305 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Si\n0.777735 0.996982 0.716215 Si\n0.491497 0.224881 0.279270 Si\n0.991497 0.775119 0.220730 Si\n0.508503 0.275119 0.779270 Si\n0.008503 0.724881 0.720730 Si\n0.021678 0.249484 0.488892 Si\n0.521678 0.750516 0.011108 Si\n0.978322 0.250516 0.988892 Si\n0.478322 0.749484 0.511108 Si\n0.021917 0.472419 0.230071 Si\n0.521917 0.527581 0.269929 Si\n0.978083 0.027581 0.730071 Si\n0.478083 0.972419 0.769929 Si\n0.276749 0.259392 0.012694 Si\n0.776749 0.740608 0.487306 Si\n0.723251 0.240608 0.512694 Si\n0.223251 0.759392 0.987306 Si\n0.015314 0.266730 0.282713 Si\n0.515314 0.733270 0.217287 Si\n0.984686 0.233270 0.782713 Si\n0.484686 0.766730 0.717287 Si\n0.958596 0.014784 0.352256 O\n0.458596 0.985216 0.147744 O\n0.041404 0.485216 0.852256 O\n0.541404 0.514784 0.647744 O\n0.226463 0.207218 0.090396 O\n0.726463 0.792782 0.409604 O\n0.773537 0.292782 0.590396 O\n0.273537 0.707218 0.909604 O\n0.779587 0.237793 0.422737 O\n0.279587 0.762207 0.077263 O\n0.220413 0.262207 0.922737 O\n0.720413 0.737793 0.577263 O\n0.458747 0.338674 0.476061 O\n0.958747 0.661326 0.023939 O\n0.541253 0.161326 0.976061 O\n0.041253 0.838674 0.523939 O\n0.039666 0.288012 0.387623 O\n0.539666 0.711988 0.112377 O\n0.960334 0.211988 0.887623 O\n0.460334 0.788012 0.612377 O\n0.266033 0.425422 0.274212 O\n0.766033 0.574578 0.225788 O\n0.733967 0.074578 0.774212 O\n0.233967 0.925422 0.725788 O\n0.463759 0.125453 0.243281 O\n0.963759 0.874547 0.256719 O\n0.536241 0.374547 0.743281 O\n0.036241 0.625453 0.756719 O\n0.401847 0.283574 0.283910 O\n0.901847 0.716426 0.216090 O\n0.598153 0.216426 0.783910 O\n0.098153 0.783574 0.716090 O\n0.021525 0.170410 0.043670 O\n0.521525 0.829590 0.456330 O\n0.978475 0.329590 0.543670 O\n0.478475 0.670410 0.956330 O\n0.778007 0.485498 0.377521 O\n0.278007 0.514502 0.122479 O\n0.221993 0.014502 0.877521 O\n0.721993 0.985498 0.622479 O\n0.716670 0.280084 0.082715 O\n0.216670 0.719916 0.417285 O\n0.283330 0.219916 0.582715 O\n0.783330 0.780084 0.917285 O\n0.121881 0.469211 0.184333 O\n0.621881 0.530789 0.315667 O\n0.878119 0.030789 0.684333 O\n0.378119 0.969211 0.815667 O\n0.878827 0.268551 0.032159 O\n0.378827 0.731449 0.467841 O\n0.121173 0.231449 0.532159 O\n0.621173 0.768551 0.967841 O\n0.615928 0.049333 0.201007 O\n0.115928 0.950667 0.298993 O\n0.384072 0.450667 0.701007 O\n0.884072 0.549333 0.798993 O\n0.325740 0.490690 0.477875 O\n0.825740 0.509310 0.022125 O\n0.674260 0.009310 0.977875 O\n0.174260 0.990690 0.522125 O\n0.532706 0.207545 0.378998 O\n0.032706 0.792455 0.121002 O\n0.467294 0.292455 0.878998 O\n0.967294 0.707545 0.621002 O\n0.816378 0.026016 0.472433 O\n0.316378 0.973984 0.027567 O\n0.183622 0.473984 0.972433 O\n0.683622 0.526016 0.527567 O\n0.226188 0.066989 0.223065 O\n0.726188 0.933011 0.276935 O\n0.773812 0.433011 0.723065 O\n0.273812 0.566989 0.776935 O\n0.994247 0.366864 0.242552 O\n0.494247 0.633136 0.257448 O\n0.005753 0.133136 0.742552 O\n0.505753 0.866864 0.757448 O\n0.375141 0.212163 0.002978 O\n0.875141 0.787837 0.497022 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O\n0.730140 0.522639 0.873881 O\n0.140782 0.015723 0.027027 O\n0.640782 0.984277 0.472973 O\n0.859218 0.484277 0.527027 O\n0.359218 0.515723 0.972973 O\n0.247476 0.307033 0.429823 O\n0.747476 0.692967 0.070177 O\n0.752524 0.192967 0.929823 O\n0.252524 0.807033 0.570177 O\n0.505794 0.324439 0.044051 O\n0.005794 0.675561 0.455949 O\n0.494206 0.175561 0.544051 O\n0.994206 0.824439 0.955949 O\n0.569291 0.265307 0.218258 O\n0.069291 0.734693 0.281742 O\n0.430709 0.234693 0.718258 O\n0.930709 0.765307 0.781742 O\n0.767843 0.107477 0.272917 O\n0.267843 0.892523 0.227083 O\n0.232157 0.392523 0.772917 O\n0.732157 0.607477 0.727083 O\n0.923071 0.214432 0.278874 O\n0.423071 0.785568 0.221126 O\n0.076929 0.285568 0.778874 O\n0.576929 0.714432 0.721126 O\n0.451097 0.491010 0.338827 O\n0.951097 0.508990 0.161173 O\n0.548903 0.008990 0.838827 O\n0.048903 0.991010 0.661173 O\n0.098304 0.225526 0.230825 O\n0.598304 0.774474 0.269175 O\n0.901696 0.274474 0.730825 O\n0.401696 0.725526 0.769175 O\n",
"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Tm",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
"energy_per_atom": -7.455532444804687,
"energy_above_hull": null,
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"energy_uncorrected": -1809.68830587,
"band_gap": 4.228,
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"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
"id": "mp-1199833",
"created_at": "2022-09-04T14:44:20.509278Z",
"structure_string": "Cs40 Tl24 Si4 O16\n1.0\n11.754592 0.000000 0.000000\n0.000000 15.274484 0.000000\n0.000000 0.085166 19.636507\nCs Tl Si O\n40 24 4 16\ndirect\n0.037865 0.187889 0.244708 Cs\n0.537865 0.312111 0.755292 Cs\n0.962135 0.812111 0.755292 Cs\n0.462135 0.687889 0.244708 Cs\n0.321579 0.544139 0.745983 Cs\n0.821579 0.955861 0.254017 Cs\n0.678421 0.455861 0.254017 Cs\n0.178421 0.044139 0.745983 Cs\n0.718030 0.584455 0.753322 Cs\n0.218030 0.915545 0.246678 Cs\n0.281970 0.415545 0.246678 Cs\n0.781970 0.084455 0.753322 Cs\n0.673046 0.188258 0.254243 Cs\n0.173046 0.311742 0.745757 Cs\n0.326954 0.811742 0.745757 Cs\n0.826954 0.688258 0.254243 Cs\n0.189097 0.298838 0.426352 Cs\n0.689097 0.201162 0.573648 Cs\n0.810903 0.701162 0.573648 Cs\n0.310903 0.798838 0.426352 Cs\n0.821298 0.694377 0.934922 Cs\n0.321298 0.805623 0.065078 Cs\n0.178702 0.305623 0.065078 Cs\n0.678702 0.194377 0.934922 Cs\n0.851258 0.320114 0.405157 Cs\n0.351258 0.179886 0.594843 Cs\n0.148742 0.679886 0.594843 Cs\n0.648742 0.820114 0.405157 Cs\n0.159258 0.671673 0.903389 Cs\n0.659258 0.828327 0.096611 Cs\n0.840742 0.328327 0.096611 Cs\n0.340742 0.171673 0.903389 Cs\n0.960890 0.444198 0.621370 Cs\n0.460890 0.055802 0.378630 Cs\n0.039110 0.555802 0.378630 Cs\n0.539110 0.944198 0.621370 Cs\n0.033527 0.561900 0.124289 Cs\n0.533527 0.938100 0.875711 Cs\n0.966473 0.438100 0.875711 Cs\n0.466473 0.061900 0.124289 Cs\n0.514721 0.358208 0.433537 Tl\n0.014721 0.141792 0.566463 Tl\n0.485279 0.641792 0.566463 Tl\n0.985279 0.858208 0.433537 Tl\n0.492883 0.638447 0.928683 Tl\n0.992883 0.861553 0.071317 Tl\n0.507117 0.361553 0.071317 Tl\n0.007117 0.138447 0.928683 Tl\n0.331041 0.441573 0.565018 Tl\n0.831041 0.058427 0.434982 Tl\n0.668959 0.558427 0.434982 Tl\n0.168959 0.941573 0.565018 Tl\n0.647896 0.568200 0.076480 Tl\n0.147896 0.931800 0.923520 Tl\n0.352104 0.431800 0.923520 Tl\n0.852104 0.068200 0.076480 Tl\n0.599380 0.457697 0.567071 Tl\n0.099380 0.042303 0.432929 Tl\n0.400620 0.542303 0.432929 Tl\n0.900620 0.957697 0.567071 Tl\n0.382343 0.541674 0.056593 Tl\n0.882343 0.958326 0.943407 Tl\n0.617657 0.458326 0.943407 Tl\n0.117657 0.041674 0.056593 Tl\n0.974955 0.400402 0.249723 Si\n0.474955 0.099598 0.750277 Si\n0.025045 0.599598 0.750277 Si\n0.525045 0.900402 0.249723 Si\n0.863955 0.331057 0.250487 O\n0.363955 0.168943 0.749513 O\n0.136045 0.668943 0.749513 O\n0.636045 0.831057 0.250487 O\n0.056309 0.379198 0.317699 O\n0.556309 0.120802 0.682301 O\n0.943691 0.620802 0.682301 O\n0.443691 0.879198 0.317699 O\n0.948180 0.618461 0.820760 O\n0.448180 0.881539 0.179240 O\n0.051820 0.381539 0.179240 O\n0.551820 0.118461 0.820760 O\n0.931274 0.504295 0.250800 O\n0.431274 0.995705 0.749200 O\n0.068726 0.495705 0.749200 O\n0.568726 0.004295 0.250800 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-Tl",
"density": 4.987655485524905,
"density_atomic": 0.023825440669974073,
"volume": 3525.6430789068554,
"volume_molar": 25.276093917496272,
"formula_full": "Cs40 Tl24 Si4 O16",
"formula_reduced": "Cs10Tl6SiO4",
"formula_anonymous": "AB4C6D10",
"energy": -279.82217236,
"energy_per_atom": -3.331216337619048,
"energy_above_hull": null,
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"energy_uncorrected": -268.83017236,
"band_gap": 0.1922999999999999,
"is_gap_direct": true,
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"total_magnetization": 0.156184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.152000Z",
"spacegroup": 14
},
{
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{
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{
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{
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"created_at": "2022-09-04T14:40:25.791195Z",
"structure_string": "Mn16 Sn8 C80 Br8 O80\n1.0\n12.605288 0.000000 0.000000\n0.000000 16.794212 0.000000\n0.000000 5.408401 16.542480\nMn Sn C Br O\n16 8 80 8 80\ndirect\n0.171748 0.605690 0.339526 Mn\n0.943418 0.918225 0.337223 Mn\n0.443418 0.081775 0.162777 Mn\n0.828252 0.394310 0.660474 Mn\n0.328252 0.605690 0.839526 Mn\n0.161609 0.812631 0.078039 Mn\n0.697877 0.705306 0.320439 Mn\n0.802123 0.705306 0.820439 Mn\n0.338391 0.812631 0.578039 Mn\n0.197877 0.294694 0.179561 Mn\n0.838391 0.187369 0.921961 Mn\n0.302123 0.294694 0.679561 Mn\n0.556582 0.918225 0.837223 Mn\n0.671748 0.394310 0.160474 Mn\n0.056582 0.081775 0.662777 Mn\n0.661609 0.187369 0.421961 Mn\n0.623380 0.800137 0.764957 Sn\n0.055091 0.714310 0.213041 Sn\n0.876620 0.800137 0.264957 Sn\n0.123380 0.199863 0.735043 Sn\n0.944909 0.285690 0.786959 Sn\n0.444909 0.714310 0.713041 Sn\n0.376620 0.199863 0.235043 Sn\n0.555091 0.285690 0.286959 Sn\n0.054534 0.606541 0.403905 C\n0.401763 0.909132 0.588989 C\n0.170392 0.291338 0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 C\n0.274416 0.393488 0.163869 C\n0.225584 0.393488 0.663869 C\n0.045433 0.802701 0.014717 C\n0.573537 0.085485 0.210904 C\n0.224218 0.699832 0.360752 C\n0.425061 0.349369 0.640253 C\n0.954567 0.197299 0.985283 C\n0.098237 0.909132 0.088989 C\n0.889147 0.479303 0.693949 C\n0.485053 0.002254 0.117721 C\n0.758363 0.126326 0.006572 C\n0.759392 0.708433 0.921744 C\n0.073537 0.914515 0.289096 C\n0.781650 0.386421 0.233908 C\n0.259392 0.291567 0.578256 C\n0.099274 0.000546 0.757871 C\n0.574939 0.650631 0.359747 C\n0.901763 0.090868 0.911011 C\n0.545433 0.197299 0.485283 C\n0.768864 0.187953 0.348923 C\n0.240608 0.291567 0.078256 C\n0.074939 0.349369 0.140253 C\n0.554534 0.393459 0.096095 C\n0.426463 0.914515 0.789096 C\n0.135802 0.189499 0.205017 C\n0.692052 0.911837 0.880311 C\n0.364198 0.189499 0.705017 C\n0.670392 0.708662 0.213776 C\n0.246087 0.534199 0.422313 C\n0.724218 0.300168 0.139248 C\n0.926463 0.085485 0.710904 C\n0.241637 0.873674 0.993428 C\n0.725584 0.606512 0.836131 C\n0.945466 0.393459 0.596095 C\n0.014677 0.170931 0.574156 C\n0.275782 0.699832 0.860752 C\n0.207195 0.709772 0.071455 C\n0.985053 0.997746 0.382279 C\n0.258363 0.873674 0.493428 C\n0.925061 0.650631 0.859747 C\n0.307948 0.088163 0.119689 C\n0.014947 0.002254 0.617721 C\n0.485323 0.170931 0.074156 C\n0.740608 0.708433 0.421744 C\n0.817732 0.882304 0.119062 Br\n0.938225 0.621358 0.152284 Br\n0.317732 0.117696 0.380938 Br\n0.438225 0.378642 0.347716 Br\n0.182268 0.117696 0.880938 Br\n0.561775 0.621358 0.652284 Br\n0.061775 0.378642 0.847716 Br\n0.682268 0.882304 0.619062 Br\n0.003912 0.617647 0.885616 O\n0.725396 0.909305 0.410051 O\n0.905902 0.875134 0.777174 O\n0.225396 0.090695 0.089949 O\n0.486178 0.775482 0.981767 O\n0.621005 0.053084 0.684433 O\n0.703634 0.087120 0.057856 O\n0.016754 0.393986 0.553828 O\n0.490246 0.049307 0.910083 O\n0.234512 0.646791 0.063919 O\n0.647340 0.382199 0.777069 O\n0.423667 0.466072 0.786794 O\n0.986178 0.224518 0.518233 O\n0.594098 0.875134 0.277174 O\n0.818115 0.543384 0.347165 O\n0.378995 0.946916 0.315567 O\n0.405902 0.124866 0.722826 O\n0.121005 0.946916 0.815567 O\n0.352660 0.617801 0.222931 O\n0.765488 0.353209 0.936081 O\n0.681885 0.543384 0.847165 O\n0.758778 0.243282 0.123323 O\n0.094098 0.124866 0.222826 O\n0.266782 0.290691 0.014862 O\n0.647698 0.710652 0.149028 O\n0.655713 0.085856 0.240662 O\n0.181885 0.456616 0.652835 O\n0.265488 0.646791 0.563919 O\n0.147340 0.617801 0.722931 O\n0.977596 0.797293 0.972093 O\n0.923667 0.533928 0.713206 O\n0.160953 0.810687 0.694572 O\n0.203634 0.912880 0.442144 O\n0.939013 0.028822 0.908645 O\n0.983246 0.606014 0.446172 O\n0.516754 0.606014 0.946172 O\n0.522404 0.797293 0.472093 O\n0.706228 0.510362 0.524806 O\n0.734512 0.353209 0.436081 O\n0.509754 0.950693 0.089917 O\n0.076333 0.466072 0.286794 O\n0.996088 0.382353 0.114384 O\n0.741222 0.243282 0.623323 O\n0.318115 0.456616 0.152835 O\n0.206228 0.489638 0.975194 O\n0.147698 0.289348 0.350972 O\n0.009754 0.049307 0.410083 O\n0.296366 0.912880 0.942144 O\n0.503912 0.382353 0.614384 O\n0.990246 0.950693 0.589917 O\n0.878995 0.053084 0.184433 O\n0.852660 0.382199 0.277069 O\n0.796366 0.087120 0.557856 O\n0.483246 0.393986 0.053828 O\n0.344287 0.914144 0.759338 O\n0.241222 0.756718 0.876677 O\n0.439013 0.971178 0.591355 O\n0.576333 0.533928 0.213206 O\n0.733218 0.709309 0.985138 O\n0.513822 0.224518 0.018233 O\n0.352302 0.289348 0.850972 O\n0.793772 0.510362 0.024806 O\n0.844287 0.085856 0.740662 O\n0.496088 0.617647 0.385616 O\n0.022404 0.202707 0.027907 O\n0.560987 0.028822 0.408645 O\n0.274604 0.090695 0.589949 O\n0.477596 0.202707 0.527907 O\n0.233218 0.290691 0.514862 O\n0.258778 0.756718 0.376677 O\n0.660953 0.189313 0.805428 O\n0.339047 0.810687 0.194572 O\n0.013822 0.775482 0.481767 O\n0.155713 0.914144 0.259338 O\n0.774604 0.909305 0.910051 O\n0.852302 0.710652 0.649028 O\n0.060987 0.971178 0.091355 O\n0.766782 0.709309 0.485138 O\n0.293772 0.489638 0.475194 O\n0.839047 0.189313 0.305428 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.2327481895685652,
"density_atomic": 0.05482620764998812,
"volume": 3501.9748443250496,
"volume_molar": 10.98405492213778,
"formula_full": "Mn16 Sn8 C80 Br8 O80",
"formula_reduced": "Mn2SnC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1477.3976225600002,
"energy_per_atom": -7.694779284166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1391.47762256,
"band_gap": 2.9556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.299000Z",
"spacegroup": 14
},
{
"id": "mp-1184337",
"created_at": "2022-09-04T14:43:04.570413Z",
"structure_string": "Ba1 Mg149\n1.0\n13.905429 -8.028307 0.000000\n0.000000 16.056614 0.000000\n0.000000 0.000000 15.684440\nBa Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.600399 0.200798 0.000000 Mg\n0.798837 0.201162 0.000000 Mg\n0.402325 0.201162 0.000000 Mg\n0.209160 0.212797 0.000000 Mg\n0.003638 0.212798 0.000000 Mg\n0.799202 0.399601 0.000000 Mg\n0.600399 0.399601 0.000000 Mg\n0.000502 0.402773 0.000000 Mg\n0.402270 0.402773 0.000000 Mg\n0.202438 0.404876 0.000000 Mg\n0.597226 0.597729 0.000000 Mg\n0.000502 0.597729 0.000000 Mg\n0.798837 0.597675 0.000000 Mg\n0.399367 0.600634 0.000000 Mg\n0.201269 0.600634 0.000000 Mg\n0.787202 0.790840 0.000000 Mg\n0.003638 0.790840 0.000000 Mg\n0.202438 0.797562 0.000000 Mg\n0.595124 0.797562 0.000000 Mg\n0.399367 0.798732 0.000000 Mg\n0.787202 0.996362 0.000000 Mg\n0.209160 0.996362 0.000000 Mg\n0.597226 0.999497 0.000000 Mg\n0.402270 0.999498 0.000000 Mg\n0.868884 0.131115 0.164358 Mg\n0.262231 0.131116 0.164358 Mg\n0.868884 0.737769 0.164358 Mg\n0.666666 0.333333 0.166036 Mg\n0.667533 0.132891 0.166461 Mg\n0.465357 0.132891 0.166461 Mg\n0.465357 0.332467 0.166461 Mg\n0.867109 0.332467 0.166461 Mg\n0.667533 0.534643 0.166461 Mg\n0.867109 0.534643 0.166461 Mg\n0.267216 0.534431 0.167431 Mg\n0.267216 0.732784 0.167431 Mg\n0.465569 0.732784 0.167431 Mg\n0.066878 0.533439 0.167796 Mg\n0.466562 0.533439 0.167796 Mg\n0.466562 0.933122 0.167796 Mg\n0.268716 0.336923 0.168288 Mg\n0.068207 0.336923 0.168288 Mg\n0.663077 0.731284 0.168288 Mg\n0.068207 0.731284 0.168288 Mg\n0.268716 0.931793 0.168288 Mg\n0.663077 0.931793 0.168288 Mg\n0.070596 0.141191 0.175920 Mg\n0.858808 0.929404 0.175920 Mg\n0.070596 0.929404 0.175920 Mg\n0.800098 0.199902 0.332566 Mg\n0.399805 0.199902 0.332566 Mg\n0.800098 0.600195 0.332566 Mg\n0.600064 0.200129 0.332854 Mg\n0.600064 0.399936 0.332854 Mg\n0.799871 0.399936 0.332854 Mg\n0.400055 0.599945 0.333788 Mg\n0.199891 0.599946 0.333788 Mg\n0.400055 0.800110 0.333788 Mg\n0.599442 0.000208 0.333953 Mg\n0.400766 0.000208 0.333953 Mg\n0.400766 0.400557 0.333953 Mg\n0.999792 0.400557 0.333953 Mg\n0.599442 0.599234 0.333953 Mg\n0.999792 0.599234 0.333953 Mg\n0.200143 0.400287 0.334047 Mg\n0.200143 0.799856 0.334047 Mg\n0.599713 0.799857 0.334047 Mg\n-0.000000 -0.000000 0.334380 Mg\n0.798716 0.000539 0.335252 Mg\n0.201823 0.000539 0.335252 Mg\n0.201823 0.201283 0.335252 Mg\n0.999461 0.201284 0.335252 Mg\n0.999461 0.798177 0.335252 Mg\n0.798716 0.798177 0.335252 Mg\n0.066754 0.133507 0.500000 Mg\n0.267472 0.133737 0.500000 Mg\n0.866264 0.133737 0.500000 Mg\n0.667215 0.134269 0.500000 Mg\n0.467054 0.134269 0.500000 Mg\n0.865731 0.332785 0.500000 Mg\n0.467054 0.332785 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.067186 0.334049 0.500000 Mg\n0.266863 0.334049 0.500000 Mg\n0.667215 0.532946 0.500000 Mg\n0.865731 0.532946 0.500000 Mg\n0.466762 0.533237 0.500000 Mg\n0.066474 0.533238 0.500000 Mg\n0.266871 0.533743 0.500000 Mg\n0.866264 0.732528 0.500000 Mg\n0.665951 0.733137 0.500000 Mg\n0.067186 0.733137 0.500000 Mg\n0.466257 0.733129 0.500000 Mg\n0.266871 0.733129 0.500000 Mg\n0.266863 0.932813 0.500000 Mg\n0.665951 0.932813 0.500000 Mg\n0.866493 0.933247 0.500000 Mg\n0.066754 0.933247 0.500000 Mg\n0.466762 0.933526 0.500000 Mg\n0.798716 0.000539 0.664748 Mg\n0.201823 0.000539 0.664748 Mg\n0.201823 0.201283 0.664748 Mg\n0.999461 0.201284 0.664748 Mg\n0.999461 0.798177 0.664748 Mg\n0.798716 0.798177 0.664748 Mg\n-0.000000 -0.000000 0.665620 Mg\n0.200143 0.400287 0.665952 Mg\n0.200143 0.799856 0.665952 Mg\n0.599713 0.799857 0.665952 Mg\n0.599442 0.000208 0.666047 Mg\n0.400766 0.000208 0.666047 Mg\n0.400766 0.400557 0.666047 Mg\n0.999792 0.400557 0.666047 Mg\n0.599442 0.599234 0.666047 Mg\n0.999792 0.599234 0.666047 Mg\n0.400055 0.599945 0.666212 Mg\n0.199891 0.599946 0.666212 Mg\n0.400055 0.800110 0.666212 Mg\n0.600064 0.200129 0.667146 Mg\n0.600064 0.399936 0.667146 Mg\n0.799871 0.399936 0.667146 Mg\n0.800098 0.199902 0.667435 Mg\n0.399805 0.199902 0.667435 Mg\n0.800098 0.600195 0.667435 Mg\n0.070596 0.141191 0.824080 Mg\n0.858808 0.929404 0.824080 Mg\n0.070596 0.929404 0.824080 Mg\n0.268716 0.336923 0.831713 Mg\n0.068207 0.336923 0.831713 Mg\n0.663077 0.731284 0.831713 Mg\n0.068207 0.731284 0.831713 Mg\n0.268716 0.931793 0.831713 Mg\n0.663077 0.931793 0.831713 Mg\n0.066878 0.533439 0.832204 Mg\n0.466562 0.533439 0.832204 Mg\n0.466562 0.933122 0.832204 Mg\n0.267216 0.534431 0.832569 Mg\n0.267216 0.732784 0.832569 Mg\n0.465569 0.732784 0.832569 Mg\n0.667533 0.132891 0.833540 Mg\n0.465357 0.132891 0.833540 Mg\n0.465357 0.332467 0.833540 Mg\n0.867109 0.332467 0.833540 Mg\n0.667533 0.534643 0.833540 Mg\n0.867109 0.534643 0.833540 Mg\n0.666666 0.333333 0.833965 Mg\n0.868884 0.131115 0.835642 Mg\n0.262231 0.131116 0.835642 Mg\n0.868884 0.737769 0.835642 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ba",
"Mg"
],
"chemical_system": "Ba-Mg",
"density": 1.78232830559186,
"density_atomic": 0.04283353156502597,
"volume": 3501.929318442577,
"volume_molar": 14.059407524821378,
"formula_full": "Ba1 Mg149",
"formula_reduced": "BaMg149",
"formula_anonymous": "AB149",
"energy": -243.17066368,
"energy_per_atom": -1.6211377578666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.17066368,
"band_gap": 0.3643999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0344587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.515000Z",
"spacegroup": 187
}
]
}