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"structure_string": "Si48 O96\n1.0\n12.646489 0.000000 0.000000\n0.000000 12.646489 0.000000\n0.000000 0.000000 12.646489\nSi O\n48 96\ndirect\n0.689252 0.514362 0.154444 Si\n0.689252 0.845556 0.485638 Si\n0.154444 0.485638 0.310748 Si\n0.689252 0.154444 0.514362 Si\n0.514362 0.689252 0.154444 Si\n0.485638 0.154444 0.310748 Si\n0.154444 0.514362 0.689252 Si\n0.810748 0.985638 0.345556 Si\n0.845556 0.514362 0.310748 Si\n0.189252 0.345556 0.014362 Si\n0.985638 0.810748 0.345556 Si\n0.845556 0.485638 0.689252 Si\n0.154444 0.689252 0.514362 Si\n0.485638 0.310748 0.154444 Si\n0.014362 0.654444 0.810748 Si\n0.345556 0.014362 0.189252 Si\n0.485638 0.845556 0.689252 Si\n0.310748 0.485638 0.154444 Si\n0.514362 0.310748 0.845556 Si\n0.014362 0.345556 0.189252 Si\n0.810748 0.345556 0.985638 Si\n0.189252 0.014362 0.345556 Si\n0.514362 0.154444 0.689252 Si\n0.189252 0.985638 0.654444 Si\n0.845556 0.689252 0.485638 Si\n0.310748 0.514362 0.845556 Si\n0.654444 0.189252 0.985638 Si\n0.985638 0.345556 0.810748 Si\n0.810748 0.654444 0.014362 Si\n0.310748 0.845556 0.514362 Si\n0.345556 0.189252 0.014362 Si\n0.154444 0.310748 0.485638 Si\n0.654444 0.014362 0.810748 Si\n0.014362 0.810748 0.654444 Si\n0.345556 0.810748 0.985638 Si\n0.985638 0.189252 0.654444 Si\n0.310748 0.154444 0.485638 Si\n0.654444 0.985638 0.189252 Si\n0.514362 0.845556 0.310748 Si\n0.014362 0.189252 0.345556 Si\n0.485638 0.689252 0.845556 Si\n0.845556 0.310748 0.514362 Si\n0.345556 0.985638 0.810748 Si\n0.189252 0.654444 0.985638 Si\n0.985638 0.654444 0.189252 Si\n0.689252 0.485638 0.845556 Si\n0.810748 0.014362 0.654444 Si\n0.654444 0.810748 0.014362 Si\n0.582622 0.082622 0.250000 O\n0.565568 0.849326 0.434432 O\n0.778259 0.221741 0.012652 O\n0.883026 0.383026 0.750000 O\n0.849326 0.565568 0.434432 O\n0.487348 0.278259 0.721741 O\n0.565568 0.434432 0.849326 O\n0.116974 0.250000 0.383026 O\n0.278259 0.278259 0.512652 O\n0.750000 0.116974 0.616974 O\n0.278259 0.487348 0.721741 O\n0.116974 0.616974 0.750000 O\n0.012652 0.778259 0.221741 O\n0.778259 0.987348 0.778259 O\n0.349327 0.065568 0.065568 O\n0.221741 0.221741 0.987348 O\n0.650674 0.065568 0.934432 O\n0.487348 0.721741 0.278259 O\n0.250000 0.616974 0.883026 O\n0.150674 0.565568 0.565568 O\n0.582622 0.750000 0.917378 O\n0.934432 0.349327 0.934432 O\n0.150674 0.434432 0.434432 O\n0.065568 0.650674 0.934432 O\n0.750000 0.582622 0.917378 O\n0.565568 0.565568 0.150674 O\n0.250000 0.116974 0.383026 O\n0.934432 0.065568 0.650674 O\n0.434432 0.150674 0.434432 O\n0.250000 0.417378 0.917378 O\n0.116974 0.750000 0.616974 O\n0.082622 0.250000 0.582622 O\n0.917378 0.250000 0.417378 O\n0.383026 0.116974 0.250000 O\n0.250000 0.582622 0.082622 O\n0.987348 0.221741 0.221741 O\n0.278259 0.512652 0.278259 O\n0.065568 0.349327 0.065568 O\n0.917378 0.750000 0.582622 O\n0.221741 0.987348 0.221741 O\n0.934432 0.650674 0.065568 O\n0.221741 0.778259 0.012652 O\n0.383026 0.250000 0.116974 O\n0.012652 0.221741 0.778259 O\n0.417378 0.917378 0.250000 O\n0.582622 0.917378 0.750000 O\n0.250000 0.383026 0.116974 O\n0.082622 0.750000 0.417378 O\n0.565568 0.150674 0.565568 O\n0.987348 0.778259 0.778259 O\n0.417378 0.082622 0.750000 O\n0.512652 0.278259 0.278259 O\n0.883026 0.616974 0.250000 O\n0.434432 0.565568 0.849326 O\n0.417378 0.250000 0.917378 O\n0.750000 0.417378 0.082622 O\n0.721741 0.278259 0.487348 O\n0.082622 0.417378 0.750000 O\n0.650674 0.934432 0.065568 O\n0.883026 0.750000 0.383026 O\n0.250000 0.917378 0.417378 O\n0.778259 0.012652 0.221741 O\n0.778259 0.778259 0.987348 O\n0.434432 0.849326 0.565568 O\n0.849326 0.434432 0.565568 O\n0.250000 0.082622 0.582622 O\n0.434432 0.434432 0.150674 O\n0.250000 0.883026 0.616974 O\n0.750000 0.883026 0.383026 O\n0.616974 0.250000 0.883026 O\n0.750000 0.082622 0.417378 O\n0.349327 0.934432 0.934432 O\n0.383026 0.883026 0.750000 O\n0.917378 0.417378 0.250000 O\n0.616974 0.883026 0.250000 O\n0.512652 0.721741 0.721741 O\n0.750000 0.917378 0.582622 O\n0.116974 0.383026 0.250000 O\n0.883026 0.250000 0.616974 O\n0.065568 0.934432 0.650674 O\n0.616974 0.750000 0.116974 O\n0.917378 0.582622 0.750000 O\n0.383026 0.750000 0.883026 O\n0.721741 0.721741 0.512652 O\n0.616974 0.116974 0.750000 O\n0.221741 0.012652 0.778259 O\n0.582622 0.250000 0.082622 O\n0.278259 0.721741 0.487348 O\n0.721741 0.512652 0.721741 O\n0.721741 0.487348 0.278259 O\n0.934432 0.934432 0.349327 O\n0.750000 0.383026 0.883026 O\n0.750000 0.616974 0.116974 O\n0.065568 0.065568 0.349327 O\n0.082622 0.582622 0.250000 O\n0.417378 0.750000 0.082622 O\n",
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"elements": [
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"formula_full": "Si48 O96",
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},
{
"id": "mp-1100028",
"created_at": "2022-09-04T14:41:22.372575Z",
"structure_string": "La20 Sm12 Cr32 O80\n1.0\n0.051884 -0.017534 11.083660\n11.484338 0.007983 0.053052\n-5.757427 15.848170 -5.593469\nLa Sm Cr O\n20 12 32 80\ndirect\n0.310168 0.063085 0.617150 La\n0.310708 0.564277 0.617545 La\n0.808920 0.063603 0.618002 La\n0.810630 0.562171 0.617764 La\n0.192340 0.435489 0.382319 La\n0.186824 0.437299 0.881176 La\n0.192215 0.938209 0.381761 La\n0.691593 0.435310 0.380683 La\n0.694568 0.936681 0.381022 La\n0.058404 0.307144 0.119805 La\n0.061218 0.303073 0.617806 La\n0.059422 0.807416 0.619058 La\n0.559635 0.306010 0.620610 La\n0.441893 0.195310 0.380252 La\n0.441927 0.195425 0.882300 La\n0.443321 0.693758 0.381362 La\n0.440298 0.692906 0.881144 La\n0.941478 0.195590 0.380559 La\n0.939384 0.194276 0.881751 La\n0.943516 0.695325 0.382699 La\n0.303811 0.063348 0.114776 Sm\n0.306074 0.561319 0.112669 Sm\n0.802210 0.062321 0.114903 Sm\n0.803618 0.561926 0.114985 Sm\n0.189022 0.939244 0.885593 Sm\n0.692962 0.437473 0.885691 Sm\n0.687822 0.938327 0.883049 Sm\n0.056226 0.802679 0.114070 Sm\n0.555921 0.302863 0.116572 Sm\n0.553945 0.803164 0.114299 Sm\n0.556376 0.801694 0.614764 Sm\n0.940808 0.697765 0.885934 Sm\n0.003977 0.998683 0.999753 Cr\n0.003819 0.999605 0.499075 Cr\n0.005535 0.502915 0.001934 Cr\n0.004328 0.500484 0.500226 Cr\n0.505933 0.998449 0.000162 Cr\n0.505059 0.999332 0.499557 Cr\n0.508693 0.501516 0.002920 Cr\n0.505507 0.500538 0.500543 Cr\n0.256836 0.249561 0.000906 Cr\n0.254716 0.249408 0.498880 Cr\n0.255794 0.752382 0.001389 Cr\n0.255879 0.749901 0.499891 Cr\n0.755149 0.249906 0.001054 Cr\n0.753926 0.249834 0.499801 Cr\n0.757149 0.751038 0.001131 Cr\n0.753558 0.750164 0.500989 Cr\n0.118343 0.118210 0.247190 Cr\n0.121476 0.121125 0.751413 Cr\n0.120038 0.624770 0.248571 Cr\n0.117401 0.626151 0.752043 Cr\n0.618704 0.119749 0.247471 Cr\n0.620784 0.118261 0.750966 Cr\n0.619346 0.621871 0.248260 Cr\n0.626284 0.627124 0.752137 Cr\n0.371832 0.379770 0.248482 Cr\n0.374068 0.379236 0.751715 Cr\n0.370023 0.877505 0.247866 Cr\n0.372212 0.877197 0.751206 Cr\n0.868335 0.378500 0.247835 Cr\n0.869699 0.380199 0.751823 Cr\n0.870702 0.875734 0.246449 Cr\n0.868793 0.875436 0.751393 Cr\n0.118887 0.118070 0.478004 O\n0.114416 0.108386 0.975299 O\n0.119191 0.617116 0.480305 O\n0.114195 0.622990 0.977340 O\n0.617220 0.113957 0.476936 O\n0.616364 0.110804 0.975926 O\n0.616848 0.615692 0.479604 O\n0.621767 0.615886 0.977138 O\n0.142770 0.390436 0.027989 O\n0.139088 0.384633 0.521874 O\n0.141201 0.884972 0.027774 O\n0.139826 0.881759 0.521974 O\n0.642056 0.386324 0.031050 O\n0.639855 0.385743 0.524604 O\n0.642473 0.883503 0.029939 O\n0.637004 0.882077 0.525145 O\n0.367038 0.110184 0.476045 O\n0.363089 0.101209 0.972549 O\n0.368013 0.611653 0.476387 O\n0.367136 0.612366 0.978610 O\n0.865468 0.113548 0.476186 O\n0.860876 0.103014 0.972338 O\n0.866201 0.612485 0.477387 O\n0.865055 0.611586 0.972414 O\n0.395826 0.396503 0.028652 O\n0.389881 0.390230 0.520998 O\n0.390317 0.892364 0.027931 O\n0.391508 0.886219 0.521439 O\n0.887350 0.397888 0.025816 O\n0.887556 0.387109 0.520430 O\n0.891171 0.891258 0.028381 O\n0.884374 0.884162 0.520166 O\n0.086104 0.105151 0.124156 O\n0.074761 0.100323 0.625984 O\n0.084944 0.608978 0.126020 O\n0.072361 0.603376 0.626303 O\n0.585603 0.107333 0.124147 O\n0.575567 0.102609 0.624868 O\n0.587090 0.610356 0.126365 O\n0.573853 0.605646 0.626239 O\n0.451394 0.399238 0.375051 O\n0.463628 0.398965 0.877221 O\n0.446060 0.897655 0.372847 O\n0.464122 0.893155 0.875776 O\n0.947791 0.400163 0.374137 O\n0.952350 0.397011 0.876951 O\n0.943449 0.897914 0.371504 O\n0.955353 0.892250 0.874632 O\n0.338721 0.265974 0.125787 O\n0.326557 0.273621 0.625407 O\n0.333424 0.768724 0.125606 O\n0.336121 0.774437 0.625350 O\n0.830380 0.265218 0.124985 O\n0.825677 0.274350 0.625842 O\n0.837008 0.765978 0.124540 O\n0.823224 0.774537 0.626919 O\n0.198039 0.224627 0.372992 O\n0.201473 0.231214 0.875261 O\n0.194573 0.726236 0.373746 O\n0.202528 0.734289 0.876866 O\n0.695582 0.226171 0.373884 O\n0.701023 0.233293 0.875799 O\n0.693102 0.724737 0.373989 O\n0.708931 0.735703 0.876650 O\n0.414260 0.059554 0.244917 O\n0.421914 0.063142 0.750291 O\n0.415174 0.569152 0.244215 O\n0.431437 0.566034 0.749919 O\n0.913367 0.060525 0.245002 O\n0.920755 0.054934 0.750205 O\n0.916534 0.567974 0.245606 O\n0.918976 0.572471 0.755433 O\n0.172837 0.443553 0.250934 O\n0.173872 0.443272 0.750471 O\n0.166009 0.926914 0.245130 O\n0.169048 0.933826 0.755153 O\n0.666186 0.434725 0.245656 O\n0.672622 0.434599 0.755520 O\n0.667000 0.925824 0.244571 O\n0.666045 0.921104 0.749414 O\n",
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"elements": [
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"formula_full": "La20 Sm12 Cr32 O80",
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"spacegroup": 1
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{
"id": "mp-1229186",
"created_at": "2022-09-04T14:44:04.364350Z",
"structure_string": "Ca8 Mg16 S24 O96\n1.0\n7.434667 0.000000 0.000000\n0.000000 16.892418 0.000000\n0.000000 8.445486 14.634243\nCa Mg S O\n8 16 24 96\ndirect\n0.033373 0.522044 0.991592 Ca\n0.033412 0.991592 0.486405 Ca\n0.033382 0.486420 0.521957 Ca\n0.533373 0.477956 0.008408 Ca\n0.533412 0.008408 0.513595 Ca\n0.533382 0.513580 0.478043 Ca\n0.529036 0.988858 0.004174 Ca\n0.029036 0.011142 0.995826 Ca\n0.582273 0.333330 0.333332 Mg\n0.082273 0.666670 0.666668 Mg\n0.076695 0.158652 0.172649 Mg\n0.077449 0.173144 0.668008 Mg\n0.077736 0.667505 0.158939 Mg\n0.576695 0.841348 0.827351 Mg\n0.577449 0.826856 0.331992 Mg\n0.577736 0.332495 0.841061 Mg\n0.987830 0.333337 0.333334 Mg\n0.487830 0.666663 0.666666 Mg\n0.482147 0.174781 0.161917 Mg\n0.483123 0.161259 0.664084 Mg\n0.483508 0.664590 0.174554 Mg\n0.982147 0.825219 0.838083 Mg\n0.983123 0.838741 0.335916 Mg\n0.983508 0.335410 0.825446 Mg\n0.777961 0.165228 0.016904 S\n0.781778 0.017123 0.818084 S\n0.783509 0.818189 0.164910 S\n0.277961 0.834772 0.983096 S\n0.281778 0.982877 0.181916 S\n0.283509 0.181811 0.835090 S\n0.785427 0.319489 0.164110 S\n0.785444 0.164120 0.516344 S\n0.785499 0.516321 0.319540 S\n0.285427 0.680511 0.835890 S\n0.285444 0.835880 0.483656 S\n0.285499 0.483679 0.680460 S\n0.273855 0.336136 0.982817 S\n0.274010 0.982867 0.680986 S\n0.274239 0.681032 0.336125 S\n0.773855 0.663864 0.017183 S\n0.774010 0.017133 0.319014 S\n0.774239 0.318968 0.663875 S\n0.787003 0.516848 0.818382 S\n0.786857 0.818429 0.664744 S\n0.786942 0.664779 0.516810 S\n0.287003 0.483152 0.181618 S\n0.286857 0.181571 0.335256 S\n0.286942 0.335221 0.483190 S\n0.782861 0.304527 0.259363 O\n0.782650 0.259370 0.436058 O\n0.782400 0.435990 0.304613 O\n0.282861 0.695473 0.740637 O\n0.282650 0.740630 0.563942 O\n0.282400 0.564010 0.695387 O\n0.813257 0.418562 0.099327 O\n0.813058 0.099319 0.482038 O\n0.812863 0.482026 0.418640 O\n0.313257 0.581438 0.900673 O\n0.313058 0.900681 0.517962 O\n0.312863 0.517974 0.581360 O\n0.245911 0.401487 0.016542 O\n0.246446 0.016667 0.581892 O\n0.246316 0.581956 0.401406 O\n0.745911 0.598513 0.983458 O\n0.746446 0.983333 0.418108 O\n0.746316 0.418044 0.598594 O\n0.613242 0.155428 0.068978 O\n0.613827 0.067827 0.778315 O\n0.612687 0.781408 0.151491 O\n0.113242 0.844572 0.931022 O\n0.113827 0.932173 0.221685 O\n0.112687 0.218592 0.848509 O\n0.789546 0.482351 0.918619 O\n0.789531 0.918674 0.599017 O\n0.789535 0.599016 0.482309 O\n0.289546 0.517649 0.081381 O\n0.289531 0.081326 0.400983 O\n0.289535 0.400984 0.517691 O\n0.769101 0.100163 0.981508 O\n0.780642 0.982095 0.918570 O\n0.786123 0.918776 0.099913 O\n0.269101 0.899837 0.018492 O\n0.280642 0.017905 0.081430 O\n0.286123 0.081224 0.900087 O\n0.272574 0.240979 0.063500 O\n0.273187 0.063554 0.695509 O\n0.273809 0.695546 0.240949 O\n0.772574 0.759021 0.936500 O\n0.773187 0.936446 0.304491 O\n0.773809 0.304454 0.759051 O\n0.624023 0.572073 0.778427 O\n0.623979 0.778451 0.649459 O\n0.624000 0.649506 0.572041 O\n0.124023 0.427927 0.221573 O\n0.123979 0.221549 0.350541 O\n0.124000 0.350494 0.427959 O\n0.132075 0.347425 0.917930 O\n0.131879 0.918154 0.734255 O\n0.132140 0.734465 0.347414 O\n0.632075 0.652575 0.082070 O\n0.631879 0.081846 0.265745 O\n0.632140 0.265535 0.652586 O\n0.455017 0.355342 0.938992 O\n0.455080 0.938865 0.705918 O\n0.455298 0.705802 0.355350 O\n0.955017 0.644658 0.061008 O\n0.955080 0.061135 0.294082 O\n0.955298 0.294198 0.644650 O\n0.787413 0.260445 0.936431 O\n0.788456 0.936343 0.803723 O\n0.788116 0.803117 0.260305 O\n0.287413 0.739555 0.063569 O\n0.288456 0.063657 0.196277 O\n0.288116 0.196883 0.739695 O\n0.783370 0.435753 0.804296 O\n0.782876 0.804406 0.759884 O\n0.783196 0.759934 0.435718 O\n0.283370 0.564247 0.195704 O\n0.282876 0.195594 0.240116 O\n0.283196 0.240066 0.564282 O\n0.941996 0.144208 0.073591 O\n0.942688 0.075095 0.779655 O\n0.941559 0.777219 0.147102 O\n0.441996 0.855792 0.926409 O\n0.442688 0.924905 0.220345 O\n0.441559 0.222781 0.852898 O\n0.929313 0.265308 0.155391 O\n0.929562 0.155471 0.579036 O\n0.929929 0.578747 0.265631 O\n0.429313 0.734692 0.844609 O\n0.429562 0.844529 0.420964 O\n0.429929 0.421253 0.734369 O\n0.606327 0.295594 0.141475 O\n0.606514 0.141395 0.563107 O\n0.606777 0.563372 0.295329 O\n0.106327 0.704406 0.858525 O\n0.106514 0.858605 0.436893 O\n0.106777 0.436628 0.704671 O\n0.952983 0.570046 0.779212 O\n0.952934 0.779232 0.650810 O\n0.952951 0.650785 0.569982 O\n0.452983 0.429954 0.220788 O\n0.452934 0.220768 0.349190 O\n0.452951 0.349215 0.430018 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"S",
"O"
],
"chemical_system": "Ca-Mg-O-S",
"density": 2.7240415841309167,
"density_atomic": 0.07834997988864738,
"volume": 1837.907300099576,
"volume_molar": 7.686205878493896,
"formula_full": "Ca8 Mg16 S24 O96",
"formula_reduced": "CaMg2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -974.32538608,
"energy_per_atom": -6.766148514444445,
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"formation_energy": null,
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"band_gap": 5.8318,
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"total_magnetization": 0.1142793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.402000Z",
"spacegroup": 4
},
{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
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"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
},
{
"id": "mp-1198760",
"created_at": "2022-09-04T14:40:24.834892Z",
"structure_string": "Na40 Sn104\n1.0\n9.166974 -0.000000 0.000000\n-4.583487 9.857974 -0.000000\n0.000000 -0.000000 50.916933\nNa Sn\n40 104\ndirect\n0.416092 0.832184 0.250000 Na\n0.583908 0.167816 0.750000 Na\n0.942959 0.885918 0.250000 Na\n0.057041 0.114082 0.750000 Na\n0.930571 0.861142 0.020636 Na\n0.069429 0.138858 0.979364 Na\n0.930571 0.861142 0.479364 Na\n0.069429 0.138858 0.520636 Na\n0.578034 0.156067 0.074730 Na\n0.421966 0.843933 0.925270 Na\n0.578034 0.156067 0.425270 Na\n0.421966 0.843933 0.574730 Na\n0.198012 0.396025 0.142668 Na\n0.801988 0.603975 0.857332 Na\n0.198012 0.396025 0.357332 Na\n0.801988 0.603975 0.642668 Na\n0.357377 0.714754 0.750000 Na\n0.642623 0.285246 0.250000 Na\n0.095385 0.190771 0.414013 Na\n0.904615 0.809229 0.585987 Na\n0.095385 0.190771 0.085987 Na\n0.904615 0.809229 0.914013 Na\n0.899567 0.315422 0.875274 Na\n0.584144 0.684578 0.124726 Na\n0.899567 0.315422 0.624726 Na\n0.584144 0.684578 0.375274 Na\n0.100433 0.684578 0.124726 Na\n0.415856 0.315422 0.875274 Na\n0.100433 0.684578 0.375274 Na\n0.415856 0.315422 0.624726 Na\n0.931323 0.433207 0.312833 Na\n0.498116 0.566793 0.687167 Na\n0.931323 0.433207 0.187167 Na\n0.498116 0.566793 0.812833 Na\n0.068677 0.566793 0.687167 Na\n0.501884 0.433207 0.312833 Na\n0.068677 0.566793 0.812833 Na\n0.501884 0.433207 0.187167 Na\n0.197855 0.395711 0.250000 Na\n0.802145 0.604289 0.750000 Na\n0.400402 0.800805 0.050726 Sn\n0.599598 0.199195 0.949274 Sn\n0.400402 0.800805 0.449274 Sn\n0.599598 0.199195 0.550726 Sn\n0.001190 0.002380 0.152465 Sn\n0.998810 0.997620 0.847535 Sn\n0.001190 0.002380 0.347535 Sn\n0.998810 0.997620 0.652465 Sn\n0.871667 0.743334 0.080450 Sn\n0.128333 0.256666 0.919550 Sn\n0.871667 0.743334 0.419550 Sn\n0.128333 0.256666 0.580450 Sn\n0.583595 0.167189 0.190897 Sn\n0.416405 0.832811 0.809103 Sn\n0.583595 0.167189 0.309103 Sn\n0.416405 0.832811 0.690897 Sn\n0.860548 0.721097 0.169411 Sn\n0.139452 0.278903 0.830589 Sn\n0.860548 0.721097 0.330589 Sn\n0.139452 0.278903 0.669411 Sn\n0.278314 0.556628 0.081786 Sn\n0.721686 0.443372 0.918214 Sn\n0.278314 0.556628 0.418214 Sn\n0.721686 0.443372 0.581786 Sn\n0.769978 0.539955 0.038197 Sn\n0.230022 0.460045 0.961803 Sn\n0.769978 0.539955 0.461803 Sn\n0.230022 0.460045 0.538197 Sn\n0.340039 0.680079 0.178237 Sn\n0.659961 0.319921 0.821763 Sn\n0.340039 0.680079 0.321763 Sn\n0.659961 0.319921 0.678237 Sn\n0.202861 0.937875 0.068978 Sn\n0.264986 0.062125 0.931022 Sn\n0.202861 0.937875 0.431022 Sn\n0.264986 0.062125 0.568978 Sn\n0.797139 0.062125 0.931022 Sn\n0.735014 0.937875 0.068978 Sn\n0.797139 0.062125 0.568978 Sn\n0.735014 0.937875 0.431022 Sn\n0.473730 0.947461 0.153149 Sn\n0.526270 0.052539 0.846851 Sn\n0.473730 0.947461 0.346851 Sn\n0.526270 0.052539 0.653149 Sn\n0.288051 0.171014 0.031691 Sn\n0.117037 0.828986 0.968309 Sn\n0.288051 0.171014 0.468309 Sn\n0.117037 0.828986 0.531691 Sn\n0.711949 0.828986 0.968309 Sn\n0.882963 0.171014 0.031691 Sn\n0.711949 0.828986 0.531691 Sn\n0.882963 0.171014 0.468309 Sn\n0.095019 0.190037 0.197265 Sn\n0.904981 0.809963 0.802735 Sn\n0.095019 0.190037 0.302735 Sn\n0.904981 0.809963 0.697265 Sn\n0.510230 0.344043 0.122243 Sn\n0.166187 0.655957 0.877757 Sn\n0.510230 0.344043 0.377757 Sn\n0.166187 0.655957 0.622243 Sn\n0.489770 0.655957 0.877757 Sn\n0.833813 0.344043 0.122243 Sn\n0.489770 0.655957 0.622243 Sn\n0.833813 0.344043 0.377757 Sn\n0.291033 0.056062 0.122093 Sn\n0.234971 0.943938 0.877907 Sn\n0.291033 0.056062 0.377907 Sn\n0.234971 0.943938 0.622093 Sn\n0.708967 0.943938 0.877907 Sn\n0.765029 0.056062 0.122093 Sn\n0.708967 0.943938 0.622093 Sn\n0.765029 0.056062 0.377907 Sn\n0.776703 0.059925 0.220817 Sn\n0.716778 0.940075 0.779183 Sn\n0.776703 0.059925 0.279183 Sn\n0.716778 0.940075 0.720817 Sn\n0.223297 0.940075 0.779183 Sn\n0.283222 0.059925 0.220817 Sn\n0.223297 0.940075 0.720817 Sn\n0.283222 0.059925 0.279183 Sn\n0.427545 0.855089 0.994334 Sn\n0.572455 0.144911 0.005666 Sn\n0.427545 0.855089 0.505666 Sn\n0.572455 0.144911 0.494334 Sn\n0.942234 0.406752 0.066523 Sn\n0.535482 0.593248 0.933477 Sn\n0.942234 0.406752 0.433477 Sn\n0.535482 0.593248 0.566523 Sn\n0.057766 0.593248 0.933477 Sn\n0.464518 0.406752 0.066523 Sn\n0.057766 0.593248 0.566523 Sn\n0.464518 0.406752 0.433477 Sn\n0.119481 0.765314 0.206595 Sn\n0.354167 0.234686 0.793405 Sn\n0.119481 0.765314 0.293405 Sn\n0.354167 0.234686 0.706595 Sn\n0.880519 0.234686 0.793405 Sn\n0.645833 0.765314 0.206595 Sn\n0.880519 0.234686 0.706595 Sn\n0.645833 0.765314 0.293405 Sn\n0.955349 0.578353 0.250000 Sn\n0.376995 0.421647 0.750000 Sn\n0.044651 0.421647 0.750000 Sn\n0.623005 0.578353 0.250000 Sn\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Na",
"Sn"
],
"chemical_system": "Na-Sn",
"density": 4.787343071645143,
"density_atomic": 0.03129583823213194,
"volume": 4601.25077756035,
"volume_molar": 19.24262489897769,
"formula_full": "Na40 Sn104",
"formula_reduced": "Na5Sn13",
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"updated_at": "2021-11-28T01:34:54.055000Z",
"spacegroup": 63
},
{
"id": "mp-1076159",
"created_at": "2022-09-04T14:43:12.148959Z",
"structure_string": "Sr28 Ca4 Fe16 Co16 O80\n1.0\n-0.029044 -0.007094 10.867659\n11.305967 0.005591 -0.030129\n-5.630787 16.034688 -5.428072\nSr Ca Fe Co O\n28 4 16 16 80\ndirect\n0.306165 0.063440 0.610381 Sr\n0.309261 0.565222 0.609826 Sr\n0.808664 0.064528 0.610134 Sr\n0.806294 0.563600 0.108433 Sr\n0.806863 0.563761 0.610552 Sr\n0.198107 0.434130 0.388499 Sr\n0.197474 0.437872 0.893351 Sr\n0.195380 0.935423 0.387444 Sr\n0.201084 0.936189 0.892946 Sr\n0.695973 0.434431 0.389410 Sr\n0.699574 0.438007 0.893813 Sr\n0.696800 0.935735 0.388479 Sr\n0.699822 0.938824 0.893130 Sr\n0.055647 0.295712 0.109845 Sr\n0.055415 0.294989 0.609996 Sr\n0.059514 0.797066 0.609732 Sr\n0.557067 0.295191 0.108836 Sr\n0.558932 0.298121 0.609632 Sr\n0.558449 0.796298 0.108896 Sr\n0.555776 0.795106 0.609736 Sr\n0.446937 0.202619 0.385894 Sr\n0.449418 0.206362 0.893659 Sr\n0.444129 0.701937 0.386881 Sr\n0.450240 0.707497 0.893035 Sr\n0.943379 0.199459 0.387028 Sr\n0.948461 0.205000 0.893500 Sr\n0.947747 0.704814 0.388080 Sr\n0.950311 0.703919 0.892802 Sr\n0.306759 0.066315 0.105123 Ca\n0.301721 0.565296 0.105752 Ca\n0.798865 0.069127 0.105468 Ca\n0.054984 0.784253 0.106272 Ca\n0.103671 0.085405 0.244519 Fe\n0.108531 0.091654 0.751525 Fe\n0.109737 0.592298 0.248659 Fe\n0.108618 0.591269 0.750131 Fe\n0.604029 0.088654 0.246073 Fe\n0.608382 0.090769 0.749693 Fe\n0.603892 0.590323 0.247613 Fe\n0.609458 0.592287 0.751670 Fe\n0.356574 0.407613 0.246907 Fe\n0.357689 0.409549 0.750579 Fe\n0.350644 0.906956 0.245290 Fe\n0.358904 0.909730 0.751244 Fe\n0.857979 0.406898 0.250378 Fe\n0.858620 0.409018 0.751411 Fe\n0.857618 0.911073 0.246366 Fe\n0.858671 0.908084 0.750696 Fe\n0.009279 0.005273 0.009918 Co\n0.004580 0.000020 0.499443 Co\n0.007279 0.501280 0.004025 Co\n0.004496 0.499178 0.498974 Co\n0.508739 0.003159 0.004384 Co\n0.504265 0.001214 0.500196 Co\n0.506107 0.502352 0.003253 Co\n0.504465 0.499870 0.498971 Co\n0.257681 0.252849 0.004324 Co\n0.254867 0.249335 0.500306 Co\n0.259071 0.752781 0.007658 Co\n0.254029 0.749439 0.498381 Co\n0.756044 0.251220 0.002613 Co\n0.753742 0.249427 0.499458 Co\n0.759068 0.753047 0.004583 Co\n0.754281 0.749541 0.499707 Co\n0.117703 0.114155 0.491950 O\n0.124177 0.113834 0.995974 O\n0.119009 0.614679 0.492642 O\n0.126043 0.622627 0.996076 O\n0.618305 0.115410 0.492546 O\n0.627680 0.123281 0.994222 O\n0.618049 0.614456 0.492227 O\n0.623739 0.623134 0.993034 O\n0.136914 0.380222 0.013275 O\n0.139185 0.367153 0.505612 O\n0.144310 0.871649 0.015321 O\n0.136057 0.873356 0.506533 O\n0.633665 0.377064 0.009269 O\n0.635912 0.373474 0.506905 O\n0.640956 0.883031 0.011900 O\n0.638729 0.868062 0.505682 O\n0.367648 0.129190 0.491804 O\n0.374777 0.121663 0.995429 O\n0.370599 0.623909 0.491122 O\n0.370361 0.629154 0.995798 O\n0.869856 0.123373 0.491310 O\n0.873840 0.120606 0.995189 O\n0.867813 0.629061 0.492043 O\n0.879304 0.624582 0.995837 O\n0.382625 0.389460 0.013312 O\n0.388500 0.386605 0.505210 O\n0.385947 0.886976 0.014275 O\n0.388203 0.886677 0.504912 O\n0.884127 0.380796 0.010339 O\n0.888060 0.385601 0.505453 O\n0.895446 0.887799 0.014124 O\n0.888916 0.886683 0.505662 O\n0.093053 0.094582 0.139117 O\n0.082723 0.094134 0.641817 O\n0.089409 0.602111 0.142556 O\n0.081781 0.592450 0.639820 O\n0.591997 0.094700 0.140619 O\n0.580579 0.092202 0.639037 O\n0.585146 0.596778 0.141219 O\n0.583179 0.594619 0.642072 O\n0.441218 0.406609 0.356405 O\n0.440048 0.405887 0.858576 O\n0.437003 0.908885 0.355818 O\n0.441729 0.905409 0.859145 O\n0.941831 0.405712 0.360369 O\n0.942759 0.405043 0.859121 O\n0.941182 0.906870 0.355312 O\n0.942981 0.902676 0.858157 O\n0.333889 0.285291 0.142735 O\n0.331740 0.297417 0.640310 O\n0.333746 0.784431 0.141609 O\n0.333671 0.797820 0.642522 O\n0.835672 0.288718 0.145259 O\n0.833075 0.296875 0.642525 O\n0.840154 0.794607 0.141284 O\n0.832432 0.797136 0.640375 O\n0.188942 0.196918 0.354207 O\n0.191356 0.203678 0.859799 O\n0.191141 0.704209 0.357460 O\n0.192052 0.703569 0.858207 O\n0.684960 0.201098 0.355078 O\n0.692632 0.203047 0.856813 O\n0.686889 0.702194 0.357317 O\n0.694056 0.704946 0.859545 O\n0.422053 0.060374 0.239749 O\n0.431573 0.065884 0.750942 O\n0.422667 0.562567 0.241187 O\n0.431621 0.565634 0.750853 O\n0.923173 0.066669 0.240898 O\n0.931280 0.064740 0.750955 O\n0.933379 0.560797 0.248620 O\n0.931572 0.564867 0.750538 O\n0.181547 0.436699 0.249174 O\n0.180543 0.435409 0.750245 O\n0.169915 0.925687 0.241276 O\n0.181548 0.935988 0.750853 O\n0.681398 0.437210 0.249854 O\n0.681481 0.436313 0.751057 O\n0.681368 0.935841 0.249149 O\n0.681180 0.935173 0.749936 O\n",
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.82979721742758,
"density_atomic": 0.0730940416043717,
"volume": 1970.0648211438818,
"volume_molar": 8.238894207814361,
"formula_full": "Sr28 Ca4 Fe16 Co16 O80",
"formula_reduced": "Sr7CaFe4(CoO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1021.79198951,
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"updated_at": "2021-11-28T01:36:09.801000Z",
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},
{
"id": "mp-1076182",
"created_at": "2022-09-04T14:40:43.968433Z",
"structure_string": "Sr24 Ca8 Mn20 Fe12 O80\n1.0\n0.000528 -0.014731 11.107780\n11.189149 0.006274 0.000732\n-5.586504 15.982496 -5.574567\nSr Ca Mn Fe O\n24 8 20 12 80\ndirect\n0.308076 0.059327 0.609674 Sr\n0.307900 0.558056 0.609851 Sr\n0.808355 0.058818 0.609928 Sr\n0.810548 0.558307 0.610535 Sr\n0.196373 0.439832 0.388543 Sr\n0.199342 0.442351 0.893585 Sr\n0.196639 0.941435 0.388414 Sr\n0.698597 0.441230 0.388807 Sr\n0.701088 0.442977 0.893136 Sr\n0.699049 0.940873 0.389688 Sr\n0.700063 0.941247 0.892518 Sr\n0.058334 0.299413 0.110172 Sr\n0.060803 0.301916 0.610413 Sr\n0.058853 0.800651 0.610959 Sr\n0.557385 0.300839 0.608694 Sr\n0.556552 0.799396 0.109597 Sr\n0.557919 0.800870 0.608731 Sr\n0.447696 0.197420 0.387685 Sr\n0.450816 0.200304 0.892863 Sr\n0.447106 0.697821 0.388296 Sr\n0.450462 0.701562 0.893827 Sr\n0.948287 0.196942 0.386538 Sr\n0.948563 0.200163 0.892517 Sr\n0.947164 0.696473 0.386963 Sr\n0.304375 0.061335 0.104119 Ca\n0.304900 0.562808 0.105525 Ca\n0.804002 0.061168 0.103272 Ca\n0.804650 0.562100 0.104446 Ca\n0.202706 0.938509 0.897746 Ca\n0.056885 0.791629 0.103383 Ca\n0.556567 0.292609 0.105077 Ca\n0.953372 0.708240 0.897773 Ca\n0.003683 0.000043 0.499790 Mn\n0.002837 0.499496 0.499029 Mn\n0.256663 0.250603 0.003082 Mn\n0.252350 0.249299 0.498907 Mn\n0.104960 0.089040 0.242303 Mn\n0.113751 0.094129 0.755456 Mn\n0.109136 0.598539 0.246457 Mn\n0.110898 0.604522 0.756148 Mn\n0.607877 0.098031 0.246729 Mn\n0.613632 0.096908 0.751372 Mn\n0.607089 0.591471 0.245665 Mn\n0.615064 0.598505 0.751590 Mn\n0.362930 0.402575 0.246729 Mn\n0.362881 0.406285 0.754497 Mn\n0.354010 0.900902 0.244910 Mn\n0.359888 0.903594 0.753035 Mn\n0.854144 0.400638 0.242938 Mn\n0.863747 0.407304 0.753025 Mn\n0.860109 0.901086 0.244749 Mn\n0.866760 0.898438 0.752033 Mn\n0.006979 0.000361 0.002449 Fe\n0.006221 0.502452 0.003048 Fe\n0.505355 0.002122 0.002817 Fe\n0.502583 0.000373 0.499431 Fe\n0.506604 0.500905 0.004859 Fe\n0.502859 0.499036 0.498384 Fe\n0.254607 0.751626 0.002060 Fe\n0.251133 0.749643 0.499262 Fe\n0.756114 0.252180 0.004181 Fe\n0.754105 0.250140 0.499256 Fe\n0.758037 0.751915 0.003882 Fe\n0.753962 0.749337 0.499837 Fe\n0.124837 0.123109 0.494634 O\n0.130142 0.119986 0.991940 O\n0.123224 0.621792 0.495388 O\n0.122376 0.624689 0.992525 O\n0.625773 0.123783 0.495292 O\n0.624992 0.124972 0.997122 O\n0.625793 0.623568 0.495363 O\n0.628106 0.622716 0.996192 O\n0.137428 0.379552 0.010378 O\n0.129829 0.376347 0.503901 O\n0.133883 0.878827 0.010053 O\n0.127595 0.877771 0.504036 O\n0.634160 0.379721 0.013588 O\n0.630800 0.376442 0.504657 O\n0.635879 0.881291 0.010397 O\n0.629323 0.876071 0.502695 O\n0.373732 0.123989 0.494904 O\n0.373372 0.121974 0.995102 O\n0.373675 0.621350 0.494898 O\n0.374813 0.620144 0.997000 O\n0.877312 0.121504 0.495841 O\n0.876259 0.119625 0.994445 O\n0.876443 0.621183 0.495167 O\n0.879382 0.624218 0.993904 O\n0.384525 0.379729 0.014377 O\n0.377629 0.375031 0.502621 O\n0.380377 0.886035 0.010375 O\n0.378074 0.877827 0.503090 O\n0.882138 0.385346 0.011097 O\n0.880948 0.377441 0.502458 O\n0.886830 0.880851 0.011996 O\n0.880313 0.878494 0.503264 O\n0.084967 0.086374 0.132598 O\n0.080847 0.082887 0.643076 O\n0.083285 0.591949 0.134118 O\n0.072715 0.584376 0.642133 O\n0.580029 0.091761 0.135407 O\n0.574479 0.081143 0.635471 O\n0.580621 0.587698 0.135310 O\n0.574206 0.580930 0.636151 O\n0.441599 0.419613 0.364141 O\n0.441087 0.417573 0.868842 O\n0.433968 0.922919 0.361350 O\n0.442040 0.917969 0.867386 O\n0.932648 0.418497 0.356753 O\n0.940275 0.412982 0.865511 O\n0.937762 0.919115 0.358125 O\n0.945992 0.908836 0.866704 O\n0.326378 0.288006 0.133330 O\n0.326208 0.307097 0.641815 O\n0.324994 0.790870 0.134712 O\n0.319500 0.805362 0.636549 O\n0.827301 0.287396 0.133224 O\n0.829995 0.309696 0.637497 O\n0.830280 0.789147 0.134270 O\n0.825808 0.803744 0.635101 O\n0.181035 0.186834 0.355903 O\n0.193070 0.203586 0.868566 O\n0.181641 0.694697 0.363566 O\n0.194777 0.708947 0.869387 O\n0.684678 0.193399 0.362970 O\n0.689328 0.198687 0.866314 O\n0.686470 0.690040 0.361837 O\n0.695595 0.698621 0.865518 O\n0.431444 0.061497 0.239287 O\n0.439571 0.062546 0.751467 O\n0.430342 0.568376 0.240279 O\n0.444705 0.566809 0.753120 O\n0.929974 0.064934 0.237953 O\n0.939778 0.064941 0.752174 O\n0.928291 0.561610 0.238228 O\n0.940055 0.578246 0.760652 O\n0.188886 0.440326 0.248463 O\n0.191823 0.442449 0.753686 O\n0.178560 0.922002 0.239957 O\n0.188113 0.931134 0.760269 O\n0.677071 0.422776 0.240482 O\n0.691408 0.434337 0.750881 O\n0.690627 0.937882 0.247934 O\n0.693418 0.935883 0.751645 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Mn",
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"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.575835016726322,
"density_atomic": 0.07251190891385659,
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"volume_molar": 8.305036855607046,
"formula_full": "Sr24 Ca8 Mn20 Fe12 O80",
"formula_reduced": "Sr6Ca2Mn5Fe3O20",
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"total_magnetization": 139.2570069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.665000Z",
"spacegroup": 1
},
{
"id": "mp-560013",
"created_at": "2022-09-04T14:48:13.196280Z",
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"elements": [
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"P",
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],
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"formula_full": "K8 Mo16 P24 O96",
"formula_reduced": "KMo2(PO4)3",
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},
{
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"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
"volume": 2131.5358325993257,
"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1261.3592584,
"energy_per_atom": -8.759439294444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.6712584,
"band_gap": 0.0013000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6710409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
}
]
}