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{
"id": "mp-976053",
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"structure_string": "Ge3 Te1\n1.0\n-2.062193 2.062193 5.367854\n2.062193 -2.062193 5.367854\n2.062193 2.062193 -5.367854\nGe Te\n3 1\ndirect\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Te\n",
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{
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"structure_string": "Li6 Co6 Si6 O24\n1.0\n5.052330 -6.851029 0.000000\n5.052330 6.851029 0.000000\n-4.237761 0.000000 7.382684\nLi Co Si O\n6 6 6 24\ndirect\n0.456057 0.054771 0.228384 Li\n0.771616 0.543943 0.945229 Li\n0.945229 0.771616 0.543943 Li\n0.054771 0.228384 0.456057 Li\n0.228384 0.456057 0.054771 Li\n0.543943 0.945229 0.771616 Li\n0.800540 0.395615 0.568411 Co\n0.431589 0.199460 0.604385 Co\n0.604385 0.431589 0.199460 Co\n0.395615 0.568411 0.800540 Co\n0.568411 0.800540 0.395615 Co\n0.199460 0.604385 0.431589 Co\n0.904769 0.133016 0.730438 Si\n0.866984 0.269562 0.095231 Si\n0.269562 0.095231 0.866984 Si\n0.730438 0.904769 0.133016 Si\n0.133016 0.730438 0.904769 Si\n0.095231 0.866984 0.269562 Si\n0.960497 0.262760 0.946568 O\n0.737240 0.053432 0.039503 O\n0.928454 0.251144 0.613793 O\n0.748856 0.386207 0.071546 O\n0.973091 0.641373 0.700485 O\n0.637664 0.298392 0.341420 O\n0.386207 0.071546 0.748856 O\n0.658580 0.362336 0.701608 O\n0.299515 0.026909 0.358627 O\n0.358627 0.299515 0.026909 O\n0.701608 0.658580 0.362336 O\n0.053432 0.039503 0.737240 O\n0.946568 0.960497 0.262760 O\n0.298392 0.341420 0.637664 O\n0.641373 0.700485 0.973091 O\n0.700485 0.973091 0.641373 O\n0.341420 0.637664 0.298392 O\n0.613793 0.928454 0.251144 O\n0.362336 0.701608 0.658580 O\n0.026909 0.358627 0.299515 O\n0.251144 0.613793 0.928454 O\n0.071546 0.748856 0.386207 O\n0.262760 0.946568 0.960497 O\n0.039503 0.737240 0.053432 O\n",
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"formula_full": "Li6 Co6 Si6 O24",
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"spacegroup": 148
},
{
"id": "mp-1207634",
"created_at": "2022-09-04T14:47:45.190748Z",
"structure_string": "Y4 Fe4 B16\n1.0\n3.382026 0.000000 0.000000\n0.000000 5.886482 0.000000\n0.000000 0.000000 11.387677\nY Fe B\n4 4 16\ndirect\n0.500000 0.373963 0.150412 Y\n0.500000 0.626037 0.849588 Y\n0.500000 0.126037 0.650412 Y\n0.500000 0.873963 0.349588 Y\n0.500000 0.367073 0.411733 Fe\n0.500000 0.632927 0.588267 Fe\n0.500000 0.132927 0.911733 Fe\n0.500000 0.867073 0.088267 Fe\n0.000000 0.111100 0.045815 B\n0.000000 0.888900 0.954185 B\n0.000000 0.388900 0.545815 B\n0.000000 0.611100 0.454185 B\n0.000000 0.138907 0.468016 B\n0.000000 0.861093 0.531984 B\n0.000000 0.361093 0.968016 B\n0.000000 0.638907 0.031984 B\n0.000000 0.024521 0.190314 B\n0.000000 0.975479 0.809686 B\n0.000000 0.475479 0.690314 B\n0.000000 0.524521 0.309686 B\n0.000000 0.218426 0.316487 B\n0.000000 0.781574 0.683513 B\n0.000000 0.281574 0.816487 B\n0.000000 0.718426 0.183513 B\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Y4 Fe4 B16",
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"spacegroup": 55
},
{
"id": "mp-1205246",
"created_at": "2022-09-04T14:47:45.193293Z",
"structure_string": "Mn4 Sb8 H72 Se16 N24\n1.0\n18.583284 0.000000 0.000000\n0.000000 12.726465 0.000000\n0.000000 0.000000 7.711929\nMn Sb H Se N\n4 8 72 16 24\ndirect\n0.680210 0.536040 0.086632 Mn\n0.319790 0.463960 0.586632 Mn\n0.819790 0.036040 0.586632 Mn\n0.180210 0.963960 0.086632 Mn\n0.959523 0.653707 0.924568 Sb\n0.040477 0.346293 0.424568 Sb\n0.540477 0.153707 0.424568 Sb\n0.459523 0.846293 0.924568 Sb\n0.916800 0.585189 0.437201 Sb\n0.083200 0.414811 0.937201 Sb\n0.583200 0.085189 0.937201 Sb\n0.416800 0.914811 0.437201 Sb\n0.770766 0.400484 0.288631 H\n0.229234 0.599516 0.788631 H\n0.729234 0.900484 0.788631 H\n0.270766 0.099516 0.288631 H\n0.744146 0.497996 0.412067 H\n0.255854 0.502004 0.912067 H\n0.755854 0.997996 0.912067 H\n0.244146 0.002004 0.412067 H\n0.688538 0.398579 0.369368 H\n0.311462 0.601421 0.869368 H\n0.811462 0.898579 0.869368 H\n0.188538 0.101421 0.369368 H\n0.715154 0.748432 0.101245 H\n0.284846 0.251568 0.601245 H\n0.784846 0.248432 0.601245 H\n0.215154 0.751568 0.101245 H\n0.772676 0.687162 0.230115 H\n0.227324 0.312838 0.730115 H\n0.727324 0.187162 0.730115 H\n0.272676 0.812838 0.230115 H\n0.786933 0.691834 0.017968 H\n0.213067 0.308166 0.517968 H\n0.713067 0.191834 0.517968 H\n0.286933 0.808166 0.017968 H\n0.590970 0.557125 0.377975 H\n0.409030 0.442875 0.877975 H\n0.909030 0.057125 0.877975 H\n0.090970 0.942875 0.377975 H\n0.630557 0.672136 0.361845 H\n0.369443 0.327864 0.861845 H\n0.869443 0.172136 0.861845 H\n0.130557 0.827864 0.361845 H\n0.560772 0.644098 0.237143 H\n0.439228 0.355902 0.737143 H\n0.939228 0.144098 0.737143 H\n0.060772 0.855902 0.237143 H\n0.742383 0.375431 0.889281 H\n0.257617 0.624569 0.389281 H\n0.757617 0.875431 0.389281 H\n0.242383 0.124569 0.889281 H\n0.771514 0.487589 0.801572 H\n0.228486 0.512411 0.301572 H\n0.728486 0.987589 0.301572 H\n0.271514 0.012411 0.801572 H\n0.810670 0.439090 0.973642 H\n0.189330 0.560910 0.473642 H\n0.689330 0.939090 0.473642 H\n0.310670 0.060910 0.973642 H\n0.570866 0.390405 0.163968 H\n0.429134 0.609595 0.663968 H\n0.929134 0.890405 0.663968 H\n0.070866 0.109595 0.163968 H\n0.546807 0.456308 0.989470 H\n0.453193 0.543692 0.489470 H\n0.953193 0.956308 0.489470 H\n0.046807 0.043692 0.989470 H\n0.602311 0.355770 0.974493 H\n0.397689 0.644230 0.474493 H\n0.897689 0.855770 0.474493 H\n0.102311 0.144230 0.974493 H\n0.577730 0.629631 0.859359 H\n0.422270 0.370369 0.359359 H\n0.922270 0.129631 0.359359 H\n0.077730 0.870369 0.859359 H\n0.655677 0.680523 0.802116 H\n0.344323 0.319477 0.302116 H\n0.844323 0.180523 0.302116 H\n0.155677 0.819477 0.802116 H\n0.634427 0.562391 0.736511 H\n0.365573 0.437609 0.236511 H\n0.865573 0.062391 0.236511 H\n0.134427 0.937609 0.736511 H\n0.083543 0.604658 0.079397 Se\n0.916457 0.395342 0.579397 Se\n0.416457 0.104658 0.579397 Se\n0.583543 0.895342 0.079397 Se\n0.022391 0.669597 0.618074 Se\n0.977609 0.330403 0.118074 Se\n0.477609 0.169597 0.118074 Se\n0.522391 0.830403 0.618074 Se\n0.946969 0.843463 0.019811 Se\n0.053031 0.156537 0.519811 Se\n0.553031 0.343463 0.519811 Se\n0.446969 0.656537 0.019811 Se\n0.805416 0.657559 0.586237 Se\n0.194584 0.342441 0.086237 Se\n0.694584 0.157559 0.086237 Se\n0.305416 0.842441 0.586237 Se\n0.727291 0.446685 0.316584 N\n0.272709 0.553315 0.816584 N\n0.772709 0.946685 0.816584 N\n0.227291 0.053315 0.316584 N\n0.747878 0.683720 0.110806 N\n0.252122 0.316280 0.610806 N\n0.752122 0.183720 0.610806 N\n0.247878 0.816280 0.110806 N\n0.607023 0.613406 0.291166 N\n0.392977 0.386594 0.791166 N\n0.892977 0.113406 0.791166 N\n0.107023 0.886594 0.291166 N\n0.761418 0.449306 0.916621 N\n0.238582 0.550694 0.416621 N\n0.738582 0.949306 0.416621 N\n0.261418 0.050694 0.916621 N\n0.589621 0.420098 0.048340 N\n0.410379 0.579902 0.548340 N\n0.910379 0.920098 0.548340 N\n0.089621 0.079902 0.048340 N\n0.631350 0.612255 0.840335 N\n0.368650 0.387745 0.340335 N\n0.868650 0.112255 0.340335 N\n0.131350 0.887745 0.840335 N\n",
"nsites": 124,
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"elements": [
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"H",
"Se",
"N"
],
"chemical_system": "H-Mn-N-Sb-Se",
"density": 2.609279443146672,
"density_atomic": 0.0679873965593012,
"volume": 1823.8674559606422,
"volume_molar": 8.857731086595233,
"formula_full": "Mn4 Sb8 H72 Se16 N24",
"formula_reduced": "MnSb2H18(Se2N3)2",
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"energy": -628.01196609,
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"spacegroup": 33
},
{
"id": "mp-1244892",
"created_at": "2022-09-04T14:47:45.196431Z",
"structure_string": "Al40 O60\n1.0\n10.201928 0.419806 -0.230488\n0.428280 10.409036 0.073595\n-0.251167 0.077113 10.242479\nAl O\n40 60\ndirect\n0.626402 0.608994 0.738191 Al\n0.833299 0.707273 0.552751 Al\n0.251270 0.019032 0.594114 Al\n0.646744 0.564482 0.108928 Al\n0.941801 0.426931 0.319431 Al\n0.152862 0.749495 0.552253 Al\n0.291984 0.487710 0.652457 Al\n0.961651 0.239064 0.505342 Al\n0.378345 0.425145 0.173319 Al\n0.828965 0.215651 0.734038 Al\n0.576432 0.598513 0.428707 Al\n0.206502 0.646193 0.848143 Al\n0.679285 0.286863 0.329181 Al\n0.890606 0.960338 0.552599 Al\n0.787000 0.799527 0.076452 Al\n0.970858 0.765962 0.793924 Al\n0.527157 0.019983 0.193092 Al\n0.110256 0.171243 0.753225 Al\n0.455675 0.806155 0.924528 Al\n0.523299 0.078374 0.494582 Al\n0.632426 0.329245 0.835758 Al\n0.154763 0.390070 0.919395 Al\n0.929304 0.485261 0.626080 Al\n0.996912 0.817237 0.305787 Al\n0.248006 0.929636 0.218778 Al\n0.547733 0.367326 0.551249 Al\n0.868634 0.029386 0.912254 Al\n0.878672 0.318968 0.045921 Al\n0.624516 0.946526 0.795684 Al\n0.472281 0.837008 0.510173 Al\n0.799112 0.064761 0.289068 Al\n0.443915 0.713509 0.215715 Al\n0.694483 0.828225 0.350377 Al\n0.443636 0.464966 0.928956 Al\n0.393798 0.151245 0.940728 Al\n0.168653 0.922964 0.902995 Al\n0.047802 0.075521 0.162294 Al\n0.231196 0.223670 0.384087 Al\n0.976693 0.598385 0.079067 Al\n0.215667 0.544203 0.334536 Al\n0.184215 0.092680 0.278423 O\n0.293487 0.366204 0.306353 O\n0.968566 0.322084 0.675844 O\n0.852290 0.839385 0.669263 O\n0.591740 0.217686 0.463297 O\n0.970473 0.137692 0.833263 O\n0.070829 0.311636 0.391198 O\n0.122776 0.147968 0.576609 O\n0.791113 0.309365 0.900201 O\n0.233168 0.588366 0.506069 O\n0.478284 0.983815 0.900097 O\n0.998323 0.903048 0.888251 O\n0.875641 0.120762 0.593628 O\n0.812392 0.401438 0.188812 O\n0.132473 0.756025 0.725202 O\n0.724892 0.088484 0.803828 O\n0.649421 0.146472 0.224004 O\n0.015546 0.414063 0.020841 O\n0.678099 0.317570 0.674106 O\n0.036079 0.879328 0.491001 O\n0.763132 0.969715 0.427856 O\n0.910862 0.147901 0.072522 O\n0.043616 0.647941 0.923551 O\n0.758835 0.893754 0.934123 O\n0.549489 0.545347 0.594561 O\n0.413134 0.136187 0.110285 O\n0.653710 0.743758 0.503885 O\n0.797449 0.593193 0.694356 O\n0.172681 0.801486 0.293893 O\n0.162292 0.986093 0.064996 O\n0.685478 0.898793 0.185052 O\n0.331779 0.587048 0.219085 O\n0.586140 0.432542 0.380367 O\n0.996332 0.628420 0.572924 O\n0.862235 0.437330 0.468874 O\n0.847832 0.212480 0.359423 O\n0.950781 0.763723 0.140379 O\n0.436703 0.714267 0.396219 O\n0.291501 0.443913 0.012545 O\n0.523598 0.953485 0.373060 O\n0.407645 0.882206 0.170788 O\n0.479359 0.287202 0.885340 O\n0.220677 0.231368 0.880839 O\n0.601404 0.498432 0.867731 O\n0.301588 0.856863 0.559261 O\n0.283499 0.784869 0.925839 O\n0.362531 0.570933 0.796260 O\n0.856882 0.742544 0.377007 O\n0.532345 0.438237 0.100747 O\n0.625176 0.655393 0.263384 O\n0.219488 0.017450 0.768768 O\n0.541408 0.964139 0.626466 O\n0.153922 0.477476 0.765250 O\n0.570347 0.768534 0.794780 O\n0.383836 0.356114 0.598045 O\n0.049966 0.540767 0.252427 O\n0.511367 0.685973 0.045482 O\n0.789848 0.625584 0.046120 O\n0.346824 0.115588 0.488149 O\n0.948650 0.980980 0.253347 O\n",
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"formula_full": "Al40 O60",
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},
{
"id": "mp-1049277",
"created_at": "2022-09-04T14:47:45.218975Z",
"structure_string": "La2 Mg2 Cr2 Sn2 O12\n1.0\n5.619205 0.000000 0.000000\n0.000000 5.445761 0.000000\n0.000000 5.395665 7.885631\nLa Mg Cr Sn O\n2 2 2 2 12\ndirect\n0.291313 0.760300 0.249734 La\n0.708687 0.760300 0.749734 La\n0.806309 0.229334 0.248620 Mg\n0.193691 0.229334 0.748620 Mg\n0.248285 0.999703 0.500528 Cr\n0.751715 0.999703 0.000528 Cr\n0.249156 0.501167 0.997649 Sn\n0.750844 0.501167 0.497649 Sn\n0.811637 0.337482 0.754115 O\n0.028042 0.148487 0.062337 O\n0.037919 0.776025 0.440987 O\n0.562803 0.249741 0.062610 O\n0.558442 0.881749 0.436631 O\n0.282607 0.616010 0.746787 O\n0.188363 0.337482 0.254115 O\n0.971958 0.148487 0.562337 O\n0.962081 0.776025 0.940987 O\n0.437197 0.249741 0.562610 O\n0.441558 0.881749 0.936631 O\n0.717393 0.616010 0.246787 O\n",
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