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{
"id": "mp-1203956",
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"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
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"elements": [
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"density": 2.0239885040995644,
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"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
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"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-1204092",
"created_at": "2022-09-04T14:46:03.009235Z",
"structure_string": "Na12 Zn6 B18 P12 H6 O76\n1.0\n5.921004 -10.255480 0.000000\n5.921004 10.255480 0.000000\n0.000000 0.000000 12.259744\nNa Zn B P H O\n12 6 18 12 6 76\ndirect\n0.288028 0.270815 0.707512 Na\n0.729185 0.017213 0.707512 Na\n0.982787 0.711972 0.707512 Na\n0.711972 0.729185 0.207512 Na\n0.270815 0.982787 0.207512 Na\n0.017213 0.288028 0.207512 Na\n0.333333 0.666667 0.363202 Na\n0.666667 0.333333 0.863202 Na\n0.666667 0.333333 0.351080 Na\n0.333333 0.666667 0.851080 Na\n0.000000 0.000000 0.950153 Na\n0.000000 0.000000 0.450153 Na\n0.994974 0.493830 0.452891 Zn\n0.506170 0.501144 0.452891 Zn\n0.498856 0.005026 0.452891 Zn\n0.005026 0.506170 0.952891 Zn\n0.493830 0.498856 0.952891 Zn\n0.501144 0.994974 0.952891 Zn\n0.955494 0.703678 0.303602 B\n0.296322 0.251816 0.303602 B\n0.748184 0.044506 0.303602 B\n0.044506 0.296322 0.803602 B\n0.703678 0.748184 0.803602 B\n0.251816 0.955494 0.803602 B\n0.909823 0.505853 0.198713 B\n0.494147 0.403970 0.198713 B\n0.596030 0.090177 0.198713 B\n0.090177 0.494147 0.698713 B\n0.505853 0.596030 0.698713 B\n0.403970 0.909823 0.698713 B\n0.039122 0.288908 0.602312 B\n0.711092 0.750213 0.602312 B\n0.249787 0.960878 0.602312 B\n0.960878 0.711092 0.102312 B\n0.288908 0.249787 0.102312 B\n0.750213 0.039122 0.102312 B\n0.187960 0.379712 0.418206 P\n0.620288 0.808248 0.418206 P\n0.191752 0.812040 0.418206 P\n0.812040 0.620288 0.918206 P\n0.379712 0.191752 0.918206 P\n0.808248 0.187960 0.918206 P\n0.803441 0.184695 0.492450 P\n0.815305 0.618746 0.492450 P\n0.381254 0.196559 0.492450 P\n0.196559 0.815305 0.992450 P\n0.184695 0.381254 0.992450 P\n0.618746 0.803441 0.992450 P\n0.832583 0.340960 0.117675 H\n0.659040 0.491623 0.117675 H\n0.508377 0.167417 0.117675 H\n0.167417 0.659040 0.617675 H\n0.340960 0.508377 0.617675 H\n0.491623 0.832583 0.617675 H\n0.113533 0.274742 0.509872 O\n0.725258 0.838790 0.509872 O\n0.161210 0.886467 0.509872 O\n0.886467 0.725258 0.009872 O\n0.274742 0.161210 0.009872 O\n0.838790 0.113533 0.009872 O\n0.103722 0.431666 0.368111 O\n0.568334 0.672056 0.368111 O\n0.327944 0.896278 0.368111 O\n0.896278 0.568334 0.868111 O\n0.431666 0.327944 0.868111 O\n0.672056 0.103722 0.868111 O\n0.932026 0.565247 0.299600 O\n0.434753 0.366779 0.299600 O\n0.633221 0.067974 0.299600 O\n0.067974 0.434753 0.799600 O\n0.565247 0.633221 0.799600 O\n0.366779 0.932026 0.799600 O\n0.060438 0.424817 0.602698 O\n0.575183 0.635620 0.602698 O\n0.364380 0.939562 0.602698 O\n0.939562 0.575183 0.102698 O\n0.424817 0.364380 0.102698 O\n0.635620 0.060438 0.102698 O\n0.907526 0.575909 0.539593 O\n0.424091 0.331617 0.539593 O\n0.668383 0.092474 0.539593 O\n0.092474 0.424091 0.039593 O\n0.575909 0.668383 0.039593 O\n0.331617 0.907526 0.039593 O\n0.204290 0.301855 0.322095 O\n0.698145 0.902435 0.322095 O\n0.097565 0.795710 0.322095 O\n0.795710 0.698145 0.822095 O\n0.301855 0.097565 0.822095 O\n0.902435 0.204290 0.822095 O\n0.898985 0.193436 0.585251 O\n0.806564 0.705548 0.585251 O\n0.294452 0.101015 0.585251 O\n0.101015 0.806564 0.085251 O\n0.193436 0.294452 0.085251 O\n0.705548 0.898985 0.085251 O\n0.083615 0.262907 0.703300 O\n0.737093 0.820708 0.703300 O\n0.179292 0.916385 0.703300 O\n0.916385 0.737093 0.203300 O\n0.262907 0.179292 0.203300 O\n0.820708 0.083615 0.203300 O\n0.825899 0.317381 0.456078 O\n0.682619 0.508518 0.456078 O\n0.491482 0.174101 0.456078 O\n0.174101 0.682619 0.956078 O\n0.317381 0.491482 0.956078 O\n0.508518 0.825899 0.956078 O\n0.852850 0.371436 0.194178 O\n0.628564 0.481414 0.194178 O\n0.518586 0.147150 0.194178 O\n0.147150 0.628564 0.694178 O\n0.371436 0.518586 0.694178 O\n0.481414 0.852850 0.694178 O\n0.170149 0.681235 0.461565 O\n0.318765 0.488914 0.461565 O\n0.511086 0.829851 0.461565 O\n0.829851 0.318765 0.961565 O\n0.681235 0.511086 0.961565 O\n0.488914 0.170149 0.961565 O\n0.836082 0.118488 0.394249 O\n0.881512 0.717594 0.394249 O\n0.282406 0.163918 0.394249 O\n0.163918 0.881512 0.894249 O\n0.118488 0.282406 0.894249 O\n0.717594 0.836082 0.894249 O\n0.000000 0.000000 0.750375 O\n0.000000 0.000000 0.250375 O\n0.333333 0.666667 0.163627 O\n0.666667 0.333333 0.663627 O\n",
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"spacegroup": 173
},
{
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"id": "mp-1076898",
"created_at": "2022-09-04T14:40:19.492909Z",
"structure_string": "Ba8 Sr24 Co16 Cu16 O80\n1.0\n0.027211 0.001083 11.145170\n11.098791 0.002830 0.028866\n-5.557212 16.085139 -5.586587\nBa Sr Co Cu O\n8 24 16 16 80\ndirect\n0.308342 0.056186 0.118959 Ba\n0.309576 0.557076 0.118815 Ba\n0.808365 0.059374 0.120171 Ba\n0.807037 0.556819 0.120020 Ba\n0.183246 0.939704 0.874084 Ba\n0.057744 0.811255 0.118640 Ba\n0.556425 0.313153 0.118842 Ba\n0.932989 0.685028 0.874449 Ba\n0.302704 0.058658 0.614582 Sr\n0.306557 0.559653 0.612435 Sr\n0.806168 0.055831 0.613643 Sr\n0.804701 0.557427 0.611175 Sr\n0.191980 0.445251 0.387964 Sr\n0.191255 0.439388 0.884122 Sr\n0.190163 0.946231 0.387199 Sr\n0.691391 0.443715 0.387174 Sr\n0.688739 0.442349 0.884548 Sr\n0.690940 0.944573 0.387749 Sr\n0.690432 0.942095 0.884140 Sr\n0.056745 0.308150 0.112336 Sr\n0.050357 0.306634 0.614338 Sr\n0.054477 0.804435 0.611760 Sr\n0.558418 0.306504 0.614775 Sr\n0.558533 0.805930 0.111775 Sr\n0.557130 0.803196 0.612811 Sr\n0.437667 0.196431 0.390031 Sr\n0.437283 0.197178 0.883837 Sr\n0.444720 0.694695 0.389580 Sr\n0.444486 0.691083 0.883762 Sr\n0.945570 0.194007 0.390310 Sr\n0.939810 0.193094 0.883446 Sr\n0.941162 0.695976 0.389844 Sr\n0.990171 0.998893 0.990297 Co\n0.998550 0.000728 0.501041 Co\n0.993850 0.493494 0.990666 Co\n0.000013 0.498821 0.499366 Co\n0.492871 0.993603 0.987874 Co\n0.498096 -0.000025 0.500000 Co\n0.491672 0.495938 0.988397 Co\n0.499032 0.499130 0.499582 Co\n0.243350 0.246151 0.989422 Co\n0.249603 0.252093 0.502599 Co\n0.246315 0.743331 0.988221 Co\n0.251138 0.751996 0.499996 Co\n0.739898 0.245119 0.986887 Co\n0.747279 0.248696 0.498326 Co\n0.740699 0.744443 0.990312 Co\n0.749490 0.749912 0.499541 Co\n0.120502 0.112636 0.256209 Cu\n0.114522 0.105636 0.744963 Cu\n0.122057 0.604533 0.255371 Cu\n0.119396 0.593817 0.745946 Cu\n0.621762 0.105008 0.256013 Cu\n0.613245 0.102409 0.748114 Cu\n0.621718 0.612818 0.257515 Cu\n0.611510 0.600478 0.747474 Cu\n0.367916 0.396320 0.255636 Cu\n0.365235 0.396392 0.746973 Cu\n0.376269 0.898761 0.257136 Cu\n0.369520 0.898699 0.746214 Cu\n0.876406 0.398345 0.258091 Cu\n0.863459 0.388928 0.745578 Cu\n0.867380 0.896082 0.255860 Cu\n0.859659 0.901841 0.747982 Cu\n0.112593 0.116248 0.496140 O\n0.108810 0.117296 0.994436 O\n0.114590 0.616341 0.495710 O\n0.112585 0.609886 0.993578 O\n0.611394 0.115434 0.495540 O\n0.608464 0.115233 0.990956 O\n0.615285 0.614625 0.496112 O\n0.613086 0.618579 0.992906 O\n0.126517 0.361916 0.997892 O\n0.134763 0.369947 0.507299 O\n0.133008 0.861481 0.998141 O\n0.135084 0.869419 0.505250 O\n0.626243 0.367844 0.996810 O\n0.632802 0.367370 0.503703 O\n0.631422 0.867439 0.999367 O\n0.635179 0.868737 0.506823 O\n0.362298 0.130539 0.496411 O\n0.359705 0.128430 0.991872 O\n0.365988 0.631225 0.496250 O\n0.366205 0.627366 0.993517 O\n0.861647 0.128540 0.495749 O\n0.860618 0.134373 0.994708 O\n0.864552 0.629215 0.496331 O\n0.859331 0.628915 0.991947 O\n0.375098 0.380650 0.996576 O\n0.384396 0.388218 0.506700 O\n0.385329 0.879467 0.997912 O\n0.384790 0.888295 0.506521 O\n0.878852 0.382957 0.996726 O\n0.885017 0.387409 0.506825 O\n0.879822 0.885998 0.999718 O\n0.884614 0.885382 0.505982 O\n0.072058 0.094028 0.144988 O\n0.066177 0.088511 0.632851 O\n0.071340 0.577125 0.142294 O\n0.081779 0.589265 0.637091 O\n0.572306 0.081613 0.144165 O\n0.576371 0.088313 0.637479 O\n0.573392 0.594038 0.146939 O\n0.578472 0.583884 0.636337 O\n0.437004 0.412082 0.367481 O\n0.437435 0.415620 0.859383 O\n0.439609 0.909634 0.367949 O\n0.437655 0.912044 0.858519 O\n0.942052 0.409239 0.368797 O\n0.938127 0.410048 0.858660 O\n0.935405 0.912022 0.367613 O\n0.924687 0.925729 0.862375 O\n0.320166 0.310637 0.143376 O\n0.327266 0.299278 0.635898 O\n0.337584 0.812772 0.145696 O\n0.331754 0.800036 0.635679 O\n0.834225 0.314425 0.146333 O\n0.816298 0.293066 0.634226 O\n0.820672 0.810124 0.143570 O\n0.827914 0.800090 0.638098 O\n0.188065 0.206834 0.368067 O\n0.187215 0.198445 0.858666 O\n0.196261 0.705672 0.365474 O\n0.190260 0.685606 0.859376 O\n0.696970 0.204340 0.366448 O\n0.687569 0.198475 0.860606 O\n0.690133 0.706864 0.369307 O\n0.675275 0.698016 0.860530 O\n0.474679 0.047449 0.266624 O\n0.454310 0.054507 0.749034 O\n0.476949 0.535728 0.262929 O\n0.449994 0.547818 0.746178 O\n0.977572 0.035035 0.263617 O\n0.957055 0.046517 0.749238 O\n0.976038 0.545556 0.266311 O\n0.960498 0.521559 0.734382 O\n0.210972 0.453168 0.253347 O\n0.204922 0.439316 0.747596 O\n0.226922 0.974886 0.260346 O\n0.210748 0.961768 0.735083 O\n0.727483 0.475230 0.261644 O\n0.708011 0.454861 0.750540 O\n0.710254 0.953421 0.252981 O\n0.696316 0.944425 0.746557 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.374931660619467,
"density_atomic": 0.07236445242639336,
"volume": 1989.9273078376689,
"volume_molar": 8.32195996525437,
"formula_full": "Ba8 Sr24 Co16 Cu16 O80",
"formula_reduced": "BaSr3Co2(CuO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -915.55150746,
"energy_per_atom": -6.357996579583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.38350746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9993737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.656000Z",
"spacegroup": 1
},
{
"id": "mp-849764",
"created_at": "2022-09-04T14:39:14.424693Z",
"structure_string": "H112 Pt8 Br20 N36 O8\n1.0\n14.954870 0.000000 0.000000\n0.000000 11.060801 0.000000\n0.000000 4.198416 12.077011\nH Pt Br N O\n112 8 20 36 8\ndirect\n0.368122 0.073902 0.005655 H\n0.900114 0.057948 0.075674 H\n0.434465 0.179641 0.032488 H\n0.056802 0.054843 0.329439 H\n0.215092 0.063845 0.340053 H\n0.322644 0.197848 0.034292 H\n0.786449 0.094626 0.305566 H\n0.608872 0.044672 0.460292 H\n0.793620 0.162619 0.179658 H\n0.026552 0.168067 0.213367 H\n0.243230 0.175951 0.223465 H\n0.131878 0.073902 0.505655 H\n0.975187 0.153760 0.334132 H\n0.599886 0.057948 0.575674 H\n0.288763 0.173378 0.344719 H\n0.659667 0.248065 0.195127 H\n0.550144 0.267760 0.185888 H\n0.065535 0.179641 0.532488 H\n0.443198 0.054843 0.829439 H\n0.617035 0.368823 0.089939 H\n0.284908 0.063845 0.840053 H\n0.177356 0.197848 0.534292 H\n0.713551 0.094626 0.805566 H\n0.891128 0.044672 0.960292 H\n0.686787 0.240228 0.418540 H\n0.760325 0.301976 0.315583 H\n0.477049 0.285982 0.329469 H\n0.706380 0.162619 0.679658 H\n0.070522 0.400896 0.121160 H\n0.536580 0.278449 0.439101 H\n0.473448 0.168067 0.713367 H\n0.182727 0.410880 0.121682 H\n0.256770 0.175951 0.723465 H\n0.524813 0.153760 0.834132 H\n0.211237 0.173378 0.844719 H\n0.747342 0.372666 0.409037 H\n0.972624 0.404349 0.300881 H\n0.840333 0.248065 0.695127 H\n0.949856 0.267760 0.685888 H\n0.468141 0.403901 0.384029 H\n0.270268 0.431411 0.306116 H\n0.023744 0.418082 0.413156 H\n0.210686 0.433292 0.416576 H\n0.882965 0.368823 0.589939 H\n0.710686 0.566708 0.083424 H\n0.813213 0.240228 0.918540 H\n0.739675 0.301976 0.815583 H\n0.022951 0.285982 0.829469 H\n0.523744 0.581918 0.086844 H\n0.770268 0.568589 0.193884 H\n0.968141 0.596099 0.115971 H\n0.429478 0.400896 0.621160 H\n0.963420 0.278449 0.939101 H\n0.317273 0.410880 0.621682 H\n0.472624 0.595651 0.199119 H\n0.247342 0.627334 0.090963 H\n0.752658 0.372666 0.909037 H\n0.527376 0.404349 0.800881 H\n0.682727 0.589120 0.378318 H\n0.036580 0.721551 0.060899 H\n0.570522 0.599104 0.378840 H\n0.031859 0.403901 0.884029 H\n0.229732 0.431411 0.806116 H\n0.476256 0.418082 0.913156 H\n0.977049 0.714018 0.170531 H\n0.260325 0.698024 0.184417 H\n0.186787 0.759772 0.081460 H\n0.289314 0.433292 0.916576 H\n0.117035 0.631177 0.410061 H\n0.789314 0.566708 0.583424 H\n0.976256 0.581918 0.586844 H\n0.729732 0.568589 0.693884 H\n0.531859 0.596099 0.615971 H\n0.050144 0.732240 0.314112 H\n0.159667 0.751935 0.304873 H\n0.027376 0.595651 0.699119 H\n0.252658 0.627334 0.590963 H\n0.788763 0.826622 0.155281 H\n0.475187 0.846240 0.165868 H\n0.743230 0.824049 0.276535 H\n0.817273 0.589120 0.878318 H\n0.526552 0.831933 0.286633 H\n0.463420 0.721551 0.560899 H\n0.929478 0.599104 0.878840 H\n0.293620 0.837381 0.320342 H\n0.522951 0.714018 0.670531 H\n0.239675 0.698024 0.684417 H\n0.313213 0.759772 0.581460 H\n0.108872 0.955328 0.039708 H\n0.286449 0.905374 0.194434 H\n0.822644 0.802152 0.465708 H\n0.715092 0.936155 0.159947 H\n0.382965 0.631177 0.910061 H\n0.556802 0.945157 0.170561 H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"H",
"Pt",
"Br",
"N",
"O"
],
"chemical_system": "Br-H-N-O-Pt",
"density": 3.2450143087104166,
"density_atomic": 0.09210625834290882,
"volume": 1997.6927009126084,
"volume_molar": 6.538253608761038,
"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
"formula_anonymous": "A2B2C5D9E28",
"energy": -915.51852294,
"energy_per_atom": -4.975644146413043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -886.3465229399999,
"band_gap": 2.5383000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006253,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.050000Z",
"spacegroup": 14
},
{
"id": "mp-1196281",
"created_at": "2022-09-04T14:39:26.904646Z",
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{
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{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
"nsites": 170,
"nelements": 6,
"elements": [
"Zr",
"Si",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
"energy_per_atom": -5.384472372764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.7563033699998,
"band_gap": 2.1937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1076683",
"created_at": "2022-09-04T14:41:56.551995Z",
"structure_string": "Ba12 Sr20 Co16 Cu16 O80\n1.0\n0.011557 0.011166 11.215141\n11.165494 -0.010398 0.012440\n-5.602968 16.257932 -5.599077\nBa Sr Co Cu O\n12 20 16 16 80\ndirect\n0.307814 0.058212 0.118696 Ba\n0.308788 0.557624 0.118522 Ba\n0.805003 0.058286 0.119194 Ba\n0.808372 0.554912 0.117066 Ba\n0.187698 0.943657 0.381921 Ba\n0.184538 0.938686 0.874841 Ba\n0.686744 0.433858 0.874907 Ba\n0.056186 0.312253 0.117933 Ba\n0.058095 0.810172 0.116879 Ba\n0.557112 0.309408 0.118273 Ba\n0.559166 0.811636 0.118660 Ba\n0.935332 0.687226 0.874937 Ba\n0.303396 0.059493 0.614775 Sr\n0.309594 0.559242 0.614384 Sr\n0.807231 0.058582 0.614325 Sr\n0.801880 0.558788 0.612653 Sr\n0.194470 0.444511 0.390293 Sr\n0.193836 0.439691 0.883221 Sr\n0.694057 0.444403 0.389782 Sr\n0.694597 0.944120 0.389485 Sr\n0.691467 0.942568 0.884544 Sr\n0.052414 0.305441 0.613505 Sr\n0.055561 0.802700 0.612459 Sr\n0.557388 0.305103 0.612824 Sr\n0.555349 0.802505 0.612481 Sr\n0.442865 0.195462 0.389210 Sr\n0.440402 0.191884 0.884088 Sr\n0.445204 0.695806 0.390196 Sr\n0.445207 0.693351 0.883548 Sr\n0.943342 0.195384 0.390087 Sr\n0.942030 0.193042 0.884540 Sr\n0.942442 0.693353 0.389837 Sr\n0.991494 0.997857 0.992174 Co\n0.999999 0.000792 0.504787 Co\n0.991642 0.490076 0.988041 Co\n0.002042 0.500193 0.502795 Co\n0.494070 0.994486 0.985461 Co\n0.502224 0.002321 0.504854 Co\n0.494405 0.492715 0.989062 Co\n0.500741 0.499813 0.501681 Co\n0.243104 0.245468 0.988474 Co\n0.251787 0.254408 0.505804 Co\n0.247814 0.743894 0.989788 Co\n0.252662 0.751155 0.503662 Co\n0.742764 0.242072 0.989171 Co\n0.751112 0.250982 0.502026 Co\n0.743311 0.745419 0.990199 Co\n0.750551 0.752419 0.502618 Co\n0.118840 0.111310 0.253922 Cu\n0.111980 0.102939 0.746128 Cu\n0.121327 0.603408 0.257263 Cu\n0.118895 0.594388 0.745917 Cu\n0.622716 0.110875 0.258442 Cu\n0.612321 0.094296 0.747834 Cu\n0.620913 0.607341 0.256825 Cu\n0.611186 0.602661 0.746256 Cu\n0.371558 0.399104 0.256855 Cu\n0.361094 0.397467 0.747592 Cu\n0.374322 0.898238 0.254470 Cu\n0.367368 0.899540 0.746161 Cu\n0.870262 0.398203 0.256576 Cu\n0.867873 0.391936 0.744032 Cu\n0.868924 0.897276 0.255876 Cu\n0.858118 0.903722 0.747714 Cu\n0.130887 0.136303 0.499107 O\n0.126755 0.136143 0.993117 O\n0.132349 0.632230 0.497389 O\n0.133419 0.630992 0.992497 O\n0.630423 0.132686 0.495684 O\n0.620844 0.123698 0.991607 O\n0.631919 0.632622 0.496250 O\n0.630053 0.629738 0.992920 O\n0.115056 0.383369 0.995802 O\n0.119816 0.385837 0.506248 O\n0.111192 0.885777 0.997438 O\n0.117610 0.885300 0.508090 O\n0.611188 0.377561 0.995732 O\n0.619893 0.386092 0.506496 O\n0.610885 0.880450 0.997104 O\n0.619179 0.886610 0.506797 O\n0.384367 0.116414 0.498995 O\n0.377250 0.111124 0.991105 O\n0.382226 0.613402 0.495894 O\n0.382211 0.611597 0.992204 O\n0.879826 0.113056 0.495658 O\n0.875513 0.113694 0.994401 O\n0.882284 0.613022 0.496856 O\n0.882216 0.611734 0.992916 O\n0.362429 0.364720 0.996733 O\n0.369508 0.370400 0.506136 O\n0.364009 0.863934 0.995411 O\n0.370179 0.870857 0.507897 O\n0.869388 0.365939 0.996063 O\n0.869994 0.370974 0.507061 O\n0.860397 0.866290 0.997875 O\n0.869116 0.870359 0.507311 O\n0.065237 0.082907 0.141304 O\n0.067090 0.089924 0.635032 O\n0.074197 0.582846 0.146203 O\n0.080420 0.588695 0.637021 O\n0.572142 0.083786 0.147057 O\n0.576577 0.089596 0.638507 O\n0.572740 0.580794 0.144665 O\n0.569584 0.588101 0.635002 O\n0.442424 0.410443 0.366602 O\n0.428262 0.411297 0.859618 O\n0.441221 0.908989 0.363950 O\n0.436047 0.914771 0.858672 O\n0.941453 0.409432 0.366194 O\n0.938246 0.410947 0.856723 O\n0.930228 0.906688 0.365552 O\n0.925705 0.926407 0.861276 O\n0.321815 0.314288 0.144628 O\n0.325578 0.301688 0.636363 O\n0.324628 0.811768 0.142212 O\n0.328411 0.796810 0.635755 O\n0.819679 0.313143 0.144336 O\n0.821521 0.293004 0.633308 O\n0.822347 0.812216 0.143641 O\n0.824357 0.801069 0.637802 O\n0.190328 0.205301 0.364552 O\n0.185630 0.195547 0.859220 O\n0.192922 0.696215 0.367969 O\n0.191575 0.684929 0.858334 O\n0.693032 0.207873 0.368236 O\n0.685351 0.182552 0.860311 O\n0.690763 0.705492 0.366932 O\n0.676593 0.697078 0.859621 O\n0.474094 0.045097 0.262537 O\n0.450444 0.054251 0.748211 O\n0.471558 0.543813 0.262541 O\n0.451187 0.548831 0.748647 O\n0.975939 0.039135 0.263756 O\n0.950989 0.053270 0.749198 O\n0.969728 0.543151 0.261402 O\n0.958370 0.531105 0.735954 O\n0.220365 0.463692 0.261762 O\n0.199900 0.439161 0.746502 O\n0.228030 0.979495 0.251582 O\n0.207180 0.959353 0.736441 O\n0.721189 0.468066 0.262359 O\n0.712867 0.464029 0.738690 O\n0.721834 0.971565 0.262004 O\n0.694841 0.940332 0.746492 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.415723279689168,
"density_atomic": 0.07073030017616422,
"volume": 2035.9025713357191,
"volume_molar": 8.514230457103919,
"formula_full": "Ba12 Sr20 Co16 Cu16 O80",
"formula_reduced": "Ba3Sr5Co4(CuO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -914.83442389,
"energy_per_atom": -6.353016832569445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -833.66642389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.2309647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.577000Z",
"spacegroup": 1
}
]
}