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{
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{
"id": "mp-705194",
"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-653248",
"created_at": "2022-09-04T14:48:01.027812Z",
"structure_string": "Cr24 B56 Cl8 O104\n1.0\n12.298749 0.000000 0.000000\n0.000000 12.298749 0.000000\n0.000000 0.000000 12.319934\nCr B Cl O\n24 56 8 104\ndirect\n0.756560 0.997708 0.255586 Cr\n0.500000 0.000000 0.974483 Cr\n0.243827 0.004405 0.756546 Cr\n0.997708 0.243440 0.744414 Cr\n0.256560 0.502292 0.244414 Cr\n0.502292 0.743440 0.755586 Cr\n0.497708 0.256560 0.755586 Cr\n0.000000 0.500000 0.525517 Cr\n0.756173 0.995595 0.756546 Cr\n0.000000 0.000000 0.500000 Cr\n0.743827 0.495595 0.743454 Cr\n0.002292 0.756560 0.744414 Cr\n0.004405 0.756173 0.243454 Cr\n0.495595 0.256173 0.256546 Cr\n0.743440 0.497708 0.244414 Cr\n0.256173 0.504405 0.743454 Cr\n0.995595 0.243827 0.243454 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.243440 0.002292 0.255586 Cr\n0.000000 0.500000 0.025517 Cr\n0.500000 0.000000 0.474483 Cr\n0.504405 0.743827 0.256546 Cr\n0.500000 0.500000 0.000000 Cr\n0.747964 0.248301 0.248706 B\n0.651528 0.150721 0.597774 B\n0.171561 0.824682 0.921040 B\n0.752036 0.748301 0.251294 B\n0.173956 0.672602 0.073164 B\n0.174678 0.171688 0.578985 B\n0.748301 0.247964 0.748706 B\n0.999502 0.748006 0.999398 B\n0.175318 0.171561 0.078960 B\n0.826044 0.327398 0.073164 B\n0.252036 0.751699 0.248706 B\n0.151528 0.349279 0.902226 B\n0.348472 0.849279 0.597774 B\n0.675318 0.328439 0.421040 B\n0.247964 0.251699 0.251294 B\n0.499281 0.748248 0.003960 B\n0.251752 0.499281 0.996040 B\n0.248301 0.252036 0.751294 B\n0.324682 0.671561 0.421040 B\n0.328312 0.325322 0.078985 B\n0.827398 0.326044 0.573164 B\n0.849279 0.651528 0.402226 B\n0.748006 0.000498 0.000602 B\n0.000719 0.248248 0.496040 B\n0.150721 0.348472 0.402226 B\n0.671561 0.675318 0.578960 B\n0.326044 0.172602 0.426836 B\n0.251994 0.999502 0.000602 B\n0.848472 0.650721 0.902226 B\n0.000498 0.251994 0.999398 B\n0.748248 0.500719 0.996040 B\n0.251699 0.752036 0.748706 B\n0.751994 0.500498 0.499398 B\n0.828312 0.174678 0.421015 B\n0.751699 0.747964 0.751294 B\n0.674678 0.328312 0.921015 B\n0.671688 0.674678 0.078985 B\n0.500498 0.248006 0.500602 B\n0.828439 0.175318 0.921040 B\n0.172602 0.673956 0.573164 B\n0.999281 0.751752 0.496040 B\n0.673956 0.827398 0.426836 B\n0.248006 0.499502 0.499398 B\n0.499502 0.751994 0.500602 B\n0.672602 0.826044 0.926836 B\n0.327398 0.173956 0.926836 B\n0.500719 0.251752 0.003960 B\n0.650721 0.151528 0.097774 B\n0.824682 0.828439 0.078960 B\n0.248248 0.999281 0.503960 B\n0.171688 0.825322 0.421015 B\n0.325322 0.671688 0.921015 B\n0.825322 0.828312 0.578985 B\n0.751752 0.000719 0.503960 B\n0.328439 0.324682 0.578960 B\n0.349279 0.848472 0.097774 B\n0.000000 0.500000 0.743758 Cl\n0.000000 0.500000 0.243758 Cl\n0.500000 0.000000 0.756242 Cl\n0.000000 0.000000 0.752105 Cl\n0.500000 0.500000 0.252105 Cl\n0.500000 0.500000 0.747895 Cl\n0.500000 0.000000 0.256242 Cl\n0.000000 0.000000 0.247895 Cl\n0.773345 0.933194 0.600072 O\n0.846950 0.432344 0.523375 O\n0.926778 0.768969 0.091647 O\n0.226655 0.066806 0.600072 O\n0.650978 0.067098 0.523166 O\n0.845553 0.226567 0.814790 O\n0.273345 0.566806 0.899928 O\n0.426778 0.731031 0.408353 O\n0.150978 0.432902 0.976834 O\n0.741381 0.758526 0.010181 O\n0.932902 0.650978 0.476834 O\n0.269621 0.345443 0.179820 O\n0.431016 0.343187 0.521732 O\n0.731031 0.573222 0.591647 O\n0.758619 0.258526 0.489819 O\n0.732007 0.929650 0.409212 O\n0.153050 0.567656 0.523375 O\n0.345553 0.273433 0.685210 O\n0.845443 0.769621 0.679820 O\n0.073660 0.155789 0.517875 O\n0.230379 0.845443 0.320180 O\n0.660160 0.766679 0.325285 O\n0.839840 0.266679 0.174715 O\n0.267993 0.070350 0.409212 O\n0.654447 0.726567 0.685210 O\n0.741474 0.758619 0.510181 O\n0.843187 0.931016 0.021732 O\n0.773433 0.845553 0.185210 O\n0.767993 0.429650 0.090788 O\n0.647501 0.224798 0.183564 O\n0.345443 0.730379 0.820180 O\n0.655789 0.573660 0.017875 O\n0.656813 0.431016 0.478268 O\n0.231031 0.926778 0.908353 O\n0.432344 0.153050 0.476625 O\n0.241474 0.741381 0.989819 O\n0.224798 0.352499 0.816436 O\n0.758526 0.258619 0.989819 O\n0.654557 0.269621 0.820180 O\n0.566328 0.225146 0.600961 O\n0.155789 0.926340 0.482125 O\n0.768969 0.073222 0.908353 O\n0.346950 0.067656 0.976625 O\n0.258619 0.241474 0.010181 O\n0.926340 0.844211 0.517875 O\n0.849022 0.567098 0.976834 O\n0.933194 0.226655 0.399928 O\n0.160160 0.733321 0.174715 O\n0.067098 0.349022 0.476834 O\n0.433194 0.273345 0.100072 O\n0.343187 0.568984 0.478268 O\n0.233321 0.660160 0.674715 O\n0.932344 0.346950 0.023375 O\n0.733321 0.839840 0.825285 O\n0.573660 0.344211 0.982125 O\n0.568984 0.656813 0.521732 O\n0.067656 0.653050 0.023375 O\n0.352499 0.775202 0.183564 O\n0.725146 0.066328 0.100961 O\n0.147501 0.275202 0.316436 O\n0.766679 0.339840 0.674715 O\n0.730379 0.654557 0.179820 O\n0.274854 0.933672 0.100961 O\n0.929650 0.267993 0.590788 O\n0.241381 0.741474 0.489819 O\n0.154447 0.773433 0.814790 O\n0.566806 0.726655 0.100072 O\n0.226567 0.154447 0.185210 O\n0.344211 0.426340 0.017875 O\n0.852499 0.724798 0.316436 O\n0.273433 0.654447 0.314790 O\n0.653050 0.932344 0.976625 O\n0.232007 0.570350 0.090788 O\n0.275202 0.852499 0.683564 O\n0.724798 0.147501 0.683564 O\n0.070350 0.732007 0.590788 O\n0.573222 0.268969 0.408353 O\n0.433672 0.774854 0.600961 O\n0.156813 0.068984 0.021732 O\n0.266679 0.160160 0.825285 O\n0.933672 0.725146 0.899039 O\n0.432902 0.849022 0.023166 O\n0.339840 0.233321 0.325285 O\n0.154557 0.230379 0.679820 O\n0.567098 0.150978 0.023166 O\n0.066328 0.274854 0.899039 O\n0.775202 0.647501 0.816436 O\n0.066806 0.773345 0.399928 O\n0.570350 0.767993 0.909212 O\n0.225146 0.433672 0.399039 O\n0.567656 0.846950 0.476625 O\n0.258526 0.241381 0.510181 O\n0.726567 0.345553 0.314790 O\n0.931016 0.156813 0.978268 O\n0.426340 0.655789 0.982125 O\n0.268969 0.426778 0.591647 O\n0.726655 0.433194 0.899928 O\n0.349022 0.932902 0.523166 O\n0.769621 0.154557 0.320180 O\n0.844211 0.073660 0.482125 O\n0.774854 0.566328 0.399039 O\n0.068984 0.843187 0.978268 O\n0.073222 0.231031 0.091647 O\n0.429650 0.232007 0.909212 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Cr",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Cr-O",
"density": 3.3869084311370603,
"density_atomic": 0.10303172497641733,
"volume": 1863.503693099833,
"volume_molar": 5.844938305534914,
"formula_full": "Cr24 B56 Cl8 O104",
"formula_reduced": "Cr3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy": -1640.53957653,
"energy_per_atom": -8.54447696109375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1516.20357653,
"band_gap": 2.7718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0012391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.653000Z",
"spacegroup": 114
},
{
"id": "mp-720461",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:17.511000Z",
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},
{
"id": "mp-1202482",
"created_at": "2022-09-04T14:48:16.529339Z",
"structure_string": "Cd12 H72 S16 N8 O84\n1.0\n0.000000 10.249130 0.000000\n-0.109561 0.000000 10.144997\n19.389085 0.000000 -4.361386\nCd H S N O\n12 72 16 8 84\ndirect\n0.134844 0.946845 0.342712 Cd\n0.634844 0.553155 0.657288 Cd\n0.865156 0.053155 0.657288 Cd\n0.365156 0.446845 0.342712 Cd\n0.847225 0.673062 0.324403 Cd\n0.347225 0.826938 0.675597 Cd\n0.152775 0.326938 0.675597 Cd\n0.652775 0.173062 0.324403 Cd\n0.782711 0.944902 0.059135 Cd\n0.282711 0.555098 0.940865 Cd\n0.217289 0.055098 0.940865 Cd\n0.717289 0.444902 0.059135 Cd\n0.491173 0.795720 0.202312 H\n0.991173 0.704280 0.797688 H\n0.508827 0.204280 0.797688 H\n0.008827 0.295720 0.202312 H\n0.411124 0.718600 0.257026 H\n0.911124 0.781400 0.742974 H\n0.588876 0.281400 0.742974 H\n0.088876 0.218600 0.257026 H\n0.575686 0.724176 0.258152 H\n0.075686 0.775824 0.741848 H\n0.424314 0.275824 0.741848 H\n0.924314 0.224176 0.258152 H\n0.484493 0.865746 0.288741 H\n0.984493 0.634254 0.711259 H\n0.515507 0.134254 0.711259 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"elements": [
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],
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"density": 2.7994898867043827,
"density_atomic": 0.09546875973805191,
"volume": 2011.1290910954685,
"volume_molar": 6.3079700380769665,
"formula_full": "Cd12 H72 S16 N8 O84",
"formula_reduced": "Cd3H18S4N2O21",
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"updated_at": "2021-11-28T01:40:04.386000Z",
"spacegroup": 14
},
{
"id": "mp-683970",
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