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{
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"structure_string": "Rb8 B80 H72\n1.0\n7.300889 0.000000 0.000000\n0.000000 12.718106 0.000000\n0.000000 0.000000 19.067215\nRb B H\n8 80 72\ndirect\n0.170223 0.126565 0.419333 Rb\n0.829777 0.873435 0.919333 Rb\n0.329777 0.626565 0.419333 Rb\n0.670223 0.373435 0.919333 Rb\n0.824856 0.866091 0.581580 Rb\n0.175144 0.133909 0.081580 Rb\n0.675144 0.366091 0.581580 Rb\n0.324856 0.633909 0.081580 Rb\n0.433773 0.300026 0.182740 B\n0.566227 0.699974 0.682740 B\n0.066227 0.800026 0.182740 B\n0.933773 0.199974 0.682740 B\n0.639917 0.310276 0.221990 B\n0.360083 0.689724 0.721990 B\n0.860083 0.810276 0.221990 B\n0.139917 0.189724 0.721990 B\n0.601570 0.217787 0.150906 B\n0.398430 0.782213 0.650906 B\n0.898430 0.717787 0.150906 B\n0.101570 0.282213 0.650906 B\n0.507348 0.327086 0.099741 B\n0.492652 0.672914 0.599741 B\n0.992652 0.827086 0.099741 B\n0.007348 0.172914 0.599741 B\n0.542830 0.417666 0.171482 B\n0.457170 0.582334 0.671482 B\n0.957170 0.917666 0.171482 B\n0.042830 0.082334 0.671482 B\n0.830599 0.264129 0.169914 B\n0.169401 0.735871 0.669914 B\n0.669401 0.764129 0.169914 B\n0.330599 0.235871 0.669914 B\n0.736745 0.278612 0.082764 B\n0.263255 0.721388 0.582764 B\n0.763255 0.778612 0.082764 B\n0.236745 0.221388 0.582764 B\n0.695790 0.419403 0.097028 B\n0.304210 0.580597 0.597028 B\n0.804210 0.919403 0.097028 B\n0.195790 0.080597 0.597028 B\n0.787316 0.402957 0.184892 B\n0.212684 0.597043 0.684892 B\n0.712684 0.902957 0.184892 B\n0.287316 0.097043 0.684892 B\n0.903476 0.360555 0.113840 B\n0.096524 0.639445 0.613840 B\n0.596524 0.860555 0.113840 B\n0.403476 0.139445 0.613840 B\n0.603241 0.398571 0.390130 B\n0.396759 0.601429 0.890130 B\n0.896759 0.898571 0.390130 B\n0.103241 0.101429 0.890130 B\n0.675724 0.495595 0.334578 B\n0.324276 0.504405 0.834578 B\n0.824276 0.995595 0.334578 B\n0.175724 0.004405 0.834578 B\n0.770195 0.479844 0.421805 B\n0.229805 0.520156 0.921805 B\n0.729805 0.979844 0.421805 B\n0.270195 0.020156 0.921805 B\n0.810901 0.339387 0.406453 B\n0.189099 0.660613 0.906453 B\n0.689099 0.839387 0.406453 B\n0.310901 0.160613 0.906453 B\n0.719177 0.356958 0.318827 B\n0.280823 0.643042 0.818827 B\n0.780823 0.856958 0.318827 B\n0.219177 0.143042 0.818827 B\n0.904653 0.541709 0.353876 B\n0.095347 0.458291 0.853876 B\n0.595347 0.041709 0.353876 B\n0.404653 0.958291 0.853876 B\n0.999536 0.431788 0.404482 B\n0.000464 0.568212 0.904482 B\n0.500464 0.931788 0.404482 B\n0.499536 0.068212 0.904482 B\n0.963682 0.342250 0.332043 B\n0.036318 0.657750 0.832043 B\n0.536318 0.842250 0.332043 B\n0.463682 0.157750 0.832043 B\n0.866341 0.450063 0.282150 B\n0.133659 0.549937 0.782150 B\n0.633659 0.950063 0.282150 B\n0.366341 0.049937 0.782150 B\n0.072426 0.460056 0.321519 B\n0.927574 0.539944 0.821519 B\n0.427574 0.960056 0.321519 B\n0.572426 0.039944 0.821519 B\n0.616768 0.284953 0.288276 H\n0.383232 0.715047 0.788276 H\n0.883232 0.784953 0.288276 H\n0.116768 0.215047 0.788276 H\n0.888517 0.475433 0.215739 H\n0.111483 0.524567 0.715739 H\n0.611483 0.975433 0.215739 H\n0.388517 0.024567 0.715739 H\n0.285692 0.281102 0.205956 H\n0.714308 0.718898 0.705956 H\n0.214308 0.781102 0.205956 H\n0.785692 0.218898 0.705956 H\n0.576035 0.124725 0.149123 H\n0.423965 0.875275 0.649123 H\n0.923965 0.624725 0.149123 H\n0.076035 0.375275 0.649123 H\n0.396877 0.329171 0.052904 H\n0.603123 0.670829 0.552904 H\n0.103123 0.829171 0.052904 H\n0.896877 0.170829 0.552904 H\n0.471077 0.497473 0.190193 H\n0.528923 0.502527 0.690193 H\n0.028923 0.997473 0.190193 H\n0.971077 0.002527 0.690193 H\n0.935933 0.204044 0.196440 H\n0.064067 0.795956 0.696440 H\n0.564067 0.704044 0.196440 H\n0.435933 0.295956 0.696440 H\n0.766256 0.228121 0.030507 H\n0.233744 0.771879 0.530507 H\n0.733744 0.728121 0.030507 H\n0.266256 0.271879 0.530507 H\n0.690460 0.493763 0.058131 H\n0.309540 0.506237 0.558131 H\n0.809540 0.993763 0.058131 H\n0.190460 0.006237 0.558131 H\n0.053238 0.380499 0.092425 H\n0.946762 0.619501 0.592425 H\n0.446762 0.880499 0.092425 H\n0.553238 0.119501 0.592425 H\n0.453275 0.377893 0.411295 H\n0.546725 0.622107 0.911295 H\n0.046725 0.877893 0.411295 H\n0.953275 0.122107 0.911295 H\n0.570631 0.555876 0.308093 H\n0.429369 0.444124 0.808093 H\n0.929369 0.055876 0.308093 H\n0.070631 0.944124 0.808093 H\n0.742094 0.529285 0.474555 H\n0.257906 0.470715 0.974555 H\n0.757906 0.029285 0.474555 H\n0.242094 0.970715 0.974555 H\n0.816086 0.264321 0.444634 H\n0.183914 0.735679 0.944634 H\n0.683914 0.764321 0.444634 H\n0.316086 0.235679 0.944634 H\n0.929525 0.634863 0.356218 H\n0.070475 0.365137 0.856218 H\n0.570475 0.134863 0.356218 H\n0.429525 0.865137 0.856218 H\n0.108892 0.429333 0.451596 H\n0.891108 0.570667 0.951596 H\n0.391108 0.929333 0.451596 H\n0.608892 0.070667 0.951596 H\n0.035729 0.263007 0.312504 H\n0.964271 0.736993 0.812504 H\n0.464271 0.763007 0.312504 H\n0.535729 0.236993 0.812504 H\n0.220464 0.479323 0.298340 H\n0.779536 0.520677 0.798340 H\n0.279536 0.979323 0.298340 H\n0.720464 0.020677 0.798340 H\n",
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"elements": [
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"B",
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"chemical_system": "B-H-Rb",
"density": 1.5205428277705215,
"density_atomic": 0.09037213305004868,
"volume": 1770.457270399836,
"volume_molar": 6.663714307445747,
"formula_full": "Rb8 B80 H72",
"formula_reduced": "RbB10H9",
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"energy": -829.9977298600002,
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"updated_at": "2021-11-28T01:38:15.233000Z",
"spacegroup": 33
},
{
"id": "mp-3261",
"created_at": "2022-09-04T14:47:24.332910Z",
"structure_string": "Dy16 B48 O96\n1.0\n7.438059 0.000000 0.000000\n0.000000 12.331137 0.000000\n0.000000 0.000000 16.045036\nDy B O\n16 48 96\ndirect\n0.250000 0.766921 0.871197 Dy\n0.750000 0.233079 0.128803 Dy\n0.750000 0.266921 0.628803 Dy\n0.250000 0.733079 0.371197 Dy\n0.250000 0.413382 0.548588 Dy\n0.750000 0.586618 0.451412 Dy\n0.750000 0.913382 0.951412 Dy\n0.250000 0.086618 0.048588 Dy\n0.250000 0.064656 0.673187 Dy\n0.750000 0.935344 0.326813 Dy\n0.750000 0.564656 0.826813 Dy\n0.250000 0.435344 0.173187 Dy\n0.250000 0.490790 0.880617 Dy\n0.750000 0.509210 0.119383 Dy\n0.750000 0.990790 0.619383 Dy\n0.250000 0.009210 0.380617 Dy\n0.069979 0.813063 0.216956 B\n0.560401 0.822619 0.467717 B\n0.060401 0.177381 0.532283 B\n0.439599 0.322619 0.032283 B\n0.939599 0.677381 0.967717 B\n0.439599 0.177381 0.532283 B\n0.939599 0.822619 0.467717 B\n0.560401 0.677381 0.967717 B\n0.060401 0.322619 0.032283 B\n0.577330 0.982176 0.152773 B\n0.077330 0.017824 0.847227 B\n0.422670 0.482176 0.347227 B\n0.922670 0.517824 0.652773 B\n0.422670 0.017824 0.847227 B\n0.922670 0.982176 0.152773 B\n0.577330 0.517824 0.652773 B\n0.077330 0.482176 0.347227 B\n0.569979 0.186937 0.783044 B\n0.930021 0.313063 0.283044 B\n0.430021 0.686937 0.716956 B\n0.930021 0.186937 0.783044 B\n0.430021 0.813063 0.216956 B\n0.069979 0.686937 0.716956 B\n0.569979 0.313063 0.283044 B\n0.072447 0.845221 0.056492 B\n0.572447 0.154779 0.943508 B\n0.927553 0.345221 0.443508 B\n0.427553 0.654779 0.556492 B\n0.927553 0.154779 0.943508 B\n0.427553 0.845221 0.056492 B\n0.072447 0.654779 0.556492 B\n0.572447 0.345221 0.443508 B\n0.076491 0.643086 0.109478 B\n0.576491 0.356914 0.890522 B\n0.923509 0.143086 0.390522 B\n0.423509 0.856914 0.609478 B\n0.923509 0.356914 0.890522 B\n0.423509 0.643086 0.109478 B\n0.076491 0.856914 0.609478 B\n0.576491 0.143086 0.390522 B\n0.068963 0.127425 0.242368 B\n0.568963 0.872575 0.757632 B\n0.931037 0.627425 0.257632 B\n0.431037 0.372575 0.742368 B\n0.931037 0.872575 0.757632 B\n0.431037 0.127425 0.242368 B\n0.068963 0.372575 0.742368 B\n0.568963 0.627425 0.257632 B\n0.935785 0.622357 0.047847 O\n0.019104 0.709041 0.478009 O\n0.519104 0.290959 0.521991 O\n0.980896 0.209041 0.021991 O\n0.480896 0.790959 0.978009 O\n0.980896 0.290959 0.521991 O\n0.480896 0.709041 0.478009 O\n0.019104 0.790959 0.978009 O\n0.519104 0.209041 0.021991 O\n0.043785 0.876846 0.403801 O\n0.543785 0.123154 0.596199 O\n0.956215 0.376846 0.096199 O\n0.456215 0.623154 0.903801 O\n0.956215 0.123154 0.596199 O\n0.456215 0.876846 0.403801 O\n0.043785 0.623154 0.903801 O\n0.250000 0.853347 0.244771 O\n0.750000 0.146653 0.755229 O\n0.750000 0.353347 0.255229 O\n0.250000 0.646653 0.744771 O\n0.250000 0.896736 0.047598 O\n0.750000 0.103264 0.952402 O\n0.750000 0.396736 0.452402 O\n0.250000 0.603264 0.547598 O\n0.250000 0.605315 0.078681 O\n0.750000 0.394685 0.921319 O\n0.750000 0.105315 0.421319 O\n0.250000 0.894685 0.578681 O\n0.250000 0.136558 0.275691 O\n0.750000 0.863442 0.724309 O\n0.750000 0.636558 0.224309 O\n0.250000 0.363442 0.775691 O\n0.250000 0.539817 0.340681 O\n0.750000 0.460183 0.659319 O\n0.750000 0.039817 0.159319 O\n0.250000 0.960183 0.840681 O\n0.250000 0.306504 0.066308 O\n0.750000 0.693496 0.933692 O\n0.750000 0.806504 0.433692 O\n0.250000 0.193496 0.566308 O\n0.072992 0.764862 0.128438 O\n0.572992 0.235138 0.871562 O\n0.927008 0.264862 0.371562 O\n0.427008 0.735138 0.628438 O\n0.927008 0.235138 0.871562 O\n0.427008 0.764862 0.128438 O\n0.072992 0.735138 0.628438 O\n0.572992 0.264862 0.371562 O\n0.033388 0.576875 0.184684 O\n0.533388 0.423125 0.815316 O\n0.966612 0.076875 0.315316 O\n0.466612 0.923125 0.684684 O\n0.966612 0.423125 0.815316 O\n0.466612 0.576875 0.184684 O\n0.033388 0.923125 0.684684 O\n0.533388 0.076875 0.315316 O\n0.064215 0.122357 0.452153 O\n0.564215 0.877643 0.547847 O\n0.543785 0.376846 0.096199 O\n0.435785 0.377643 0.952153 O\n0.935785 0.877643 0.547847 O\n0.435785 0.122357 0.452153 O\n0.064215 0.377643 0.952153 O\n0.564215 0.622357 0.047847 O\n0.019591 0.729296 0.275944 O\n0.519591 0.270704 0.724056 O\n0.980409 0.229296 0.224056 O\n0.480409 0.770704 0.775944 O\n0.980409 0.270704 0.724056 O\n0.480409 0.729296 0.275944 O\n0.019591 0.770704 0.775944 O\n0.519591 0.229296 0.224056 O\n0.564091 0.898286 0.217856 O\n0.564824 0.935901 0.835488 O\n0.935176 0.564099 0.335488 O\n0.435176 0.435901 0.664512 O\n0.935176 0.935901 0.835488 O\n0.435176 0.064099 0.164512 O\n0.064824 0.435901 0.664512 O\n0.564824 0.564099 0.335488 O\n0.058142 0.431805 0.430362 O\n0.558142 0.568195 0.569638 O\n0.941858 0.931805 0.069638 O\n0.441858 0.068195 0.930362 O\n0.941858 0.568195 0.569638 O\n0.441858 0.431805 0.430362 O\n0.058142 0.068195 0.930362 O\n0.558142 0.931805 0.069638 O\n0.064091 0.398286 0.282144 O\n0.564091 0.601714 0.717856 O\n0.935909 0.898286 0.217856 O\n0.435909 0.101714 0.782144 O\n0.935909 0.601714 0.717856 O\n0.435909 0.398286 0.282144 O\n0.064091 0.101714 0.782144 O\n0.064824 0.064099 0.164512 O\n",
"nsites": 160,
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"elements": [
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"B",
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],
"chemical_system": "B-Dy-O",
"density": 5.252345106722646,
"density_atomic": 0.10872177773615103,
"volume": 1471.6462822038502,
"volume_molar": 5.539038162726419,
"formula_full": "Dy16 B48 O96",
"formula_reduced": "Dy(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1381.16262108,
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"updated_at": "2021-11-28T01:38:06.600000Z",
"spacegroup": 62
},
{
"id": "mp-1177475",
"created_at": "2022-09-04T14:48:07.579344Z",
"structure_string": "Li40 Mn10 P20 O90\n1.0\n12.639972 0.000000 -0.276407\n0.000000 7.113216 0.000000\n-2.339501 0.000000 19.259318\nLi Mn P O\n40 10 20 90\ndirect\n0.093865 0.515147 0.949167 Li\n0.086277 0.274613 0.828450 Li\n0.104193 0.014592 0.701123 Li\n0.106998 0.788073 0.562505 Li\n0.093865 0.484853 0.449167 Li\n0.086277 0.725387 0.328450 Li\n0.104193 0.985408 0.201123 Li\n0.106998 0.211927 0.062505 Li\n0.294679 0.786280 0.978150 Li\n0.299635 0.955291 0.837894 Li\n0.303961 0.542621 0.846352 Li\n0.293802 0.953341 0.642278 Li\n0.294679 0.213720 0.478150 Li\n0.299635 0.044709 0.337894 Li\n0.303961 0.457379 0.346352 Li\n0.293802 0.046659 0.142278 Li\n0.515678 0.259888 0.867615 Li\n0.500000 0.572506 0.750000 Li\n0.484322 0.259888 0.632385 Li\n0.500000 0.000000 0.500000 Li\n0.515678 0.740112 0.367615 Li\n0.500000 0.427494 0.250000 Li\n0.484322 0.740112 0.132385 Li\n0.500000 0.000000 0.000000 Li\n0.706198 0.953341 0.857722 Li\n0.696039 0.542621 0.653648 Li\n0.700365 0.955291 0.662106 Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 0.793704 0.625996 P\n0.505229 0.206296 0.374004 P\n0.494771 0.206296 0.125996 P\n0.695505 0.280459 0.760261 P\n0.706835 0.256730 0.545990 P\n0.695505 0.719541 0.260261 P\n0.706835 0.743270 0.045990 P\n0.900814 0.244748 0.931134 P\n0.899439 0.800384 0.666511 P\n0.900814 0.755252 0.431134 P\n0.899439 0.199616 0.166511 P\n0.016354 0.666498 0.861159 O\n-0.000000 0.424780 0.750000 O\n0.001631 0.275843 0.513581 O\n0.061855 0.004024 0.829071 O\n0.016354 0.333502 0.361159 O\n-0.000000 0.575220 0.250000 O\n0.072354 0.320344 0.640618 O\n0.116685 0.756280 0.755962 O\n0.001631 0.724157 0.013581 O\n0.061855 0.995976 0.329071 O\n0.141418 0.045659 0.584802 O\n0.206271 0.760792 0.880757 O\n0.072354 0.679656 0.140618 O\n0.193419 0.328934 0.907533 O\n0.116685 0.243720 0.255962 O\n0.212871 0.413740 0.759342 O\n0.194072 0.646311 0.641764 O\n0.188609 0.369189 0.540329 O\n0.141418 0.954341 0.084802 O\n0.206271 0.239208 0.380757 O\n0.193419 0.671066 0.407533 O\n0.266874 0.074833 0.741477 O\n0.212871 0.586260 0.259342 O\n0.194072 0.353689 0.141764 O\n0.327114 0.053224 0.942941 O\n0.188609 0.630811 0.040329 O\n0.275621 0.725625 0.532528 O\n0.325805 0.316630 0.663274 O\n0.266874 0.925167 0.241477 O\n0.385554 0.391592 0.935988 O\n0.327114 0.946776 0.442941 O\n0.402832 0.332437 0.791511 O\n0.275621 0.274375 0.032528 O\n0.403986 0.763731 0.821866 O\n0.325805 0.683370 0.163274 O\n0.408638 0.663961 0.653553 O\n0.398143 0.393889 0.550720 O\n0.385554 0.608408 0.435988 O\n0.483437 0.735096 0.949378 O\n0.402832 0.667563 0.291511 O\n0.403986 0.236269 0.321866 O\n0.451747 0.994548 0.617155 O\n0.408638 0.336039 0.153553 O\n0.398143 0.606111 0.050720 O\n0.548253 0.994548 0.882845 O\n0.483437 0.264904 0.449378 O\n0.516563 0.735096 0.550622 O\n0.451747 0.005452 0.117155 O\n0.601857 0.393889 0.949280 O\n0.591362 0.663961 0.846447 O\n0.548253 0.005452 0.382845 O\n0.596014 0.763731 0.678134 O\n0.597168 0.332437 0.708489 O\n0.516563 0.264904 0.050622 O\n0.614446 0.391592 0.564012 O\n0.601857 0.606111 0.449280 O\n0.591362 0.336039 0.346447 O\n0.674195 0.316630 0.836726 O\n0.596014 0.236269 0.178134 O\n0.724379 0.725625 0.967472 O\n0.597168 0.667563 0.208489 O\n0.672886 0.053224 0.557059 O\n0.614446 0.608408 0.064012 O\n0.733126 0.074833 0.758523 O\n0.674195 0.683370 0.336726 O\n0.724379 0.274375 0.467472 O\n0.811391 0.369189 0.959671 O\n0.672886 0.946776 0.057059 O\n0.805928 0.646311 0.858236 O\n0.787129 0.413740 0.740658 O\n0.733126 0.925167 0.258523 O\n0.806581 0.328934 0.592467 O\n0.793729 0.760792 0.619243 O\n0.858582 0.045659 0.915198 O\n0.811391 0.630811 0.459671 O\n0.805928 0.353689 0.358236 O\n0.787129 0.586260 0.240658 O\n0.883315 0.756280 0.744038 O\n0.806581 0.671066 0.092467 O\n0.927646 0.320344 0.859382 O\n0.793729 0.239208 0.119243 O\n0.858582 0.954341 0.415198 O\n0.938145 0.004024 0.670929 O\n0.998369 0.275843 0.986419 O\n0.883315 0.243720 0.244038 O\n0.927646 0.679656 0.359382 O\n0.983646 0.666498 0.638841 O\n0.938145 0.995976 0.170929 O\n0.998369 0.724157 0.486419 O\n0.983646 0.333502 0.138841 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.775326269057764,
"density_atomic": 0.09264503356292521,
"volume": 1727.0218796059564,
"volume_molar": 6.500230534116776,
"formula_full": "Li40 Mn10 P20 O90",
"formula_reduced": "Li4MnP2O9",
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"energy": -1125.9592463,
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"updated_at": "2021-11-28T01:38:30.044000Z",
"spacegroup": 13
},
{
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"elements": [
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],
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"formula_full": "B36 H100 C16 N4 Cl4",
"formula_reduced": "B9H25C4NCl",
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"energy": -795.10511103,
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"updated_at": "2021-11-28T01:38:16.159000Z",
"spacegroup": 14
},
{
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{
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{
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{
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{
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{
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{
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"formula_anonymous": "A2B3C5D10",
"energy": -1155.48000558,
"energy_per_atom": -7.221750034874999,
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"formation_energy": null,
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"energy_uncorrected": -1100.52000558,
"band_gap": 4.9795,
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"is_magnetic": false,
"total_magnetization": 9.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.946000Z",
"spacegroup": 14
},
{
"id": "mp-818295",
"created_at": "2022-09-04T14:44:00.506516Z",
"structure_string": "Fe36 Si24 O100\n1.0\n18.945908 0.000000 0.000000\n0.000000 9.540063 0.000000\n0.000000 3.098812 10.351927\nFe Si O\n36 24 100\ndirect\n0.809809 0.134413 0.330188 Fe\n0.309809 0.865587 0.169812 Fe\n0.190191 0.865587 0.669812 Fe\n0.690191 0.134413 0.830188 Fe\n0.799818 0.485229 0.328122 Fe\n0.299818 0.514771 0.171878 Fe\n0.200182 0.514771 0.671878 Fe\n0.700182 0.485229 0.828122 Fe\n0.805789 0.801905 0.334905 Fe\n0.305789 0.198095 0.165095 Fe\n0.194211 0.198095 0.665095 Fe\n0.694211 0.801905 0.834905 Fe\n0.930043 0.272387 0.454335 Fe\n0.430043 0.727613 0.045665 Fe\n0.069957 0.727613 0.545665 Fe\n0.569957 0.272387 0.954335 Fe\n0.929641 0.581753 0.479965 Fe\n0.429641 0.418247 0.020035 Fe\n0.070359 0.418247 0.520035 Fe\n0.570359 0.581753 0.979965 Fe\n0.925369 0.929571 0.452147 Fe\n0.425369 0.070429 0.047853 Fe\n0.074631 0.070429 0.547853 Fe\n0.574631 0.929571 0.952147 Fe\n0.679711 0.022725 0.183945 Fe\n0.179711 0.977275 0.316055 Fe\n0.320289 0.977275 0.816055 Fe\n0.820289 0.022725 0.683945 Fe\n0.678877 0.370812 0.180897 Fe\n0.178877 0.629188 0.319103 Fe\n0.321123 0.629188 0.819103 Fe\n0.821123 0.370812 0.680897 Fe\n0.681242 0.669375 0.195572 Fe\n0.181242 0.330625 0.304428 Fe\n0.318758 0.330625 0.804428 Fe\n0.818758 0.669375 0.695572 Fe\n0.035501 0.158540 0.244850 Si\n0.535501 0.841460 0.255150 Si\n0.964499 0.841460 0.755150 Si\n0.464499 0.158540 0.744850 Si\n0.035736 0.846090 0.243953 Si\n0.535736 0.153910 0.256047 Si\n0.964264 0.153910 0.756047 Si\n0.464264 0.846090 0.743953 Si\n0.918752 0.377836 0.134558 Si\n0.418752 0.622164 0.365442 Si\n0.081248 0.622164 0.865442 Si\n0.581248 0.377836 0.634558 Si\n0.919546 0.697130 0.138111 Si\n0.419546 0.302870 0.361889 Si\n0.080454 0.302870 0.861889 Si\n0.580454 0.697130 0.638111 Si\n0.807340 0.232004 0.019044 Si\n0.307340 0.767996 0.480956 Si\n0.192660 0.767996 0.980956 Si\n0.692660 0.232004 0.519044 Si\n0.808476 0.922789 0.018369 Si\n0.308476 0.077211 0.481631 Si\n0.191524 0.077211 0.981631 Si\n0.691524 0.922789 0.518369 Si\n0.619841 0.187129 0.236228 O\n0.119841 0.812871 0.263772 O\n0.380159 0.812871 0.763772 O\n0.880159 0.187129 0.736228 O\n0.618243 0.508780 0.220945 O\n0.118243 0.491220 0.279055 O\n0.381757 0.491220 0.779055 O\n0.881757 0.508780 0.720945 O\n0.619533 0.824841 0.234801 O\n0.119533 0.175159 0.265199 O\n0.380467 0.175159 0.765199 O\n0.880467 0.824841 0.734801 O\n0.741300 0.287032 0.386586 O\n0.241300 0.712968 0.113414 O\n0.258700 0.712968 0.613414 O\n0.758700 0.287032 0.886586 O\n0.741612 0.637352 0.360628 O\n0.241612 0.362648 0.139372 O\n0.258388 0.362648 0.639372 O\n0.758388 0.637352 0.860628 O\n0.736366 0.954420 0.381184 O\n0.236366 0.045580 0.118816 O\n0.263634 0.045580 0.618816 O\n0.763634 0.954420 0.881184 O\n0.633567 0.089062 0.997232 O\n0.133567 0.910938 0.502768 O\n0.366433 0.910938 0.002768 O\n0.866433 0.089062 0.497232 O\n0.641333 0.415495 0.995318 O\n0.141333 0.584505 0.504682 O\n0.358667 0.584505 0.004682 O\n0.858667 0.415495 0.495318 O\n0.635826 0.746377 0.000415 O\n0.135826 0.253623 0.499585 O\n0.364174 0.253623 0.999585 O\n0.864174 0.746377 0.500415 O\n0.758385 0.204597 0.152382 O\n0.258385 0.795403 0.347618 O\n0.241615 0.795403 0.847618 O\n0.741615 0.204597 0.652382 O\n0.753852 0.522302 0.163041 O\n0.253852 0.477698 0.336959 O\n0.246148 0.477698 0.836959 O\n0.746148 0.522302 0.663041 O\n0.756290 0.866791 0.144540 O\n0.256290 0.133209 0.355460 O\n0.243710 0.133209 0.855460 O\n0.743710 0.866791 0.644540 O\n0.875856 0.320493 0.275401 O\n0.375856 0.679507 0.224599 O\n0.124144 0.679507 0.724599 O\n0.624144 0.320493 0.775401 O\n0.877668 0.658297 0.279260 O\n0.377668 0.341703 0.220740 O\n0.122332 0.341703 0.720740 O\n0.622332 0.658297 0.779260 O\n0.868265 0.983332 0.294200 O\n0.368265 0.016668 0.205800 O\n0.131735 0.016668 0.705800 O\n0.631735 0.983332 0.794200 O\n0.999237 0.118528 0.393006 O\n0.499237 0.881472 0.106994 O\n0.000763 0.881472 0.606994 O\n0.500763 0.118528 0.893006 O\n0.988598 0.445751 0.404733 O\n0.488598 0.554249 0.095267 O\n0.011402 0.554249 0.595267 O\n0.511402 0.445751 0.904733 O\n0.998844 0.793405 0.390775 O\n0.498844 0.206595 0.109225 O\n0.001156 0.206595 0.609225 O\n0.501156 0.793405 0.890775 O\n0.843062 0.077966 0.017338 O\n0.343062 0.922034 0.482662 O\n0.156938 0.922034 0.982662 O\n0.656938 0.077966 0.517338 O\n0.870813 0.343903 0.022574 O\n0.370813 0.656097 0.477426 O\n0.129187 0.656097 0.977426 O\n0.629187 0.343903 0.522574 O\n0.871594 0.806870 0.026562 O\n0.371594 0.193130 0.473438 O\n0.128406 0.193130 0.973438 O\n0.628406 0.806870 0.526562 O\n0.931746 0.551344 0.095434 O\n0.431746 0.448656 0.404566 O\n0.068254 0.448656 0.904566 O\n0.568254 0.551344 0.595434 O\n0.996050 0.768821 0.148624 O\n0.496050 0.231179 0.351376 O\n0.003950 0.231179 0.851376 O\n0.503950 0.768821 0.648624 O\n0.995242 0.297263 0.150998 O\n0.495242 0.702737 0.349002 O\n0.004758 0.702737 0.849002 O\n0.504758 0.297263 0.650998 O\n0.022055 0.021051 0.187292 O\n0.522055 0.978949 0.312708 O\n0.977945 0.978949 0.812708 O\n0.477945 0.021051 0.687292 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.8023532090643704,
"density_atomic": 0.08551299455658891,
"volume": 1871.060659606754,
"volume_molar": 7.042369164156448,
"formula_full": "Fe36 Si24 O100",
"formula_reduced": "Fe9Si6O25",
"formula_anonymous": "A6B9C25",
"energy": -1298.7286172299996,
"energy_per_atom": -8.117053857687498,
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"energy_uncorrected": -1148.81261723,
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"total_magnetization": 176.0003189,
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"updated_at": "2021-11-28T01:36:10.672000Z",
"spacegroup": 14
}
]
}