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{
"id": "mp-1205234",
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"structure_string": "Ag8 H64 C24 S16 Cl8 O32\n1.0\n9.090284 0.000000 0.000000\n0.000000 9.750300 0.000000\n0.000000 0.000000 21.465039\nAg H C S Cl O\n8 64 24 16 8 32\ndirect\n0.479307 0.636891 0.037278 Ag\n0.520693 0.136891 0.962722 Ag\n0.479307 0.136891 0.462722 Ag\n0.520693 0.636891 0.537278 Ag\n0.536755 0.758303 0.835585 Ag\n0.463245 0.258303 0.164415 Ag\n0.536755 0.258303 0.664415 Ag\n0.463245 0.758303 0.335585 Ag\n0.127720 0.591855 0.943570 H\n0.872280 0.091855 0.056430 H\n0.127720 0.091855 0.556430 H\n0.872280 0.591855 0.443570 H\n0.173078 0.767779 0.926796 H\n0.826922 0.267779 0.073204 H\n0.173078 0.267779 0.573204 H\n0.826922 0.767779 0.426796 H\n0.162024 0.645867 0.864188 H\n0.837976 0.145867 0.135812 H\n0.162024 0.145867 0.635812 H\n0.837976 0.645867 0.364188 H\n0.520283 0.435573 0.890379 H\n0.479717 0.935573 0.109621 H\n0.520283 0.935573 0.609621 H\n0.479717 0.435573 0.390379 H\n0.345409 0.441826 0.852466 H\n0.654591 0.941826 0.147534 H\n0.345409 0.941826 0.647534 H\n0.654591 0.441826 0.352466 H\n0.793336 0.701933 0.129918 H\n0.206664 0.201933 0.870082 H\n0.793336 0.201933 0.370082 H\n0.206664 0.701933 0.629918 H\n0.887824 0.698813 0.056747 H\n0.112176 0.198813 0.943253 H\n0.887824 0.198813 0.443253 H\n0.112176 0.698813 0.556747 H\n0.899345 0.848534 0.104385 H\n0.100655 0.348534 0.895615 H\n0.899345 0.348534 0.395615 H\n0.100655 0.848534 0.604385 H\n0.321981 0.724498 0.175506 H\n0.678019 0.224498 0.824494 H\n0.321981 0.224498 0.324494 H\n0.678019 0.724498 0.675506 H\n0.499170 0.652135 0.192855 H\n0.500830 0.152135 0.807145 H\n0.499170 0.152135 0.307145 H\n0.500830 0.652135 0.692855 H\n0.876170 0.745197 0.743822 H\n0.123830 0.245197 0.256178 H\n0.876170 0.245197 0.756178 H\n0.123830 0.745197 0.243822 H\n0.892623 0.666721 0.818731 H\n0.107377 0.166721 0.181269 H\n0.892623 0.166721 0.681269 H\n0.107377 0.666721 0.318731 H\n0.943603 0.572322 0.750789 H\n0.056397 0.072322 0.249211 H\n0.943603 0.072322 0.749211 H\n0.056397 0.572322 0.250789 H\n0.124735 0.605205 0.106072 H\n0.875265 0.105205 0.893928 H\n0.124735 0.105205 0.393928 H\n0.875265 0.605205 0.606072 H\n0.145929 0.434390 0.076147 H\n0.854071 0.934390 0.923853 H\n0.145929 0.934390 0.423853 H\n0.854071 0.434390 0.576147 H\n0.105771 0.459123 0.157058 H\n0.894229 0.959123 0.842942 H\n0.105771 0.959123 0.342942 H\n0.894229 0.459123 0.657058 H\n0.402511 0.453529 0.897103 C\n0.597489 0.953529 0.102897 C\n0.402511 0.953529 0.602897 C\n0.597489 0.453529 0.397103 C\n0.380652 0.631725 0.190408 C\n0.619348 0.131725 0.809592 C\n0.380652 0.131725 0.309592 C\n0.619348 0.631725 0.690408 C\n0.191050 0.660747 0.913292 C\n0.808950 0.160747 0.086708 C\n0.191050 0.160747 0.586708 C\n0.808950 0.660747 0.413292 C\n0.828212 0.763616 0.090004 C\n0.171788 0.263616 0.909996 C\n0.828212 0.263616 0.409996 C\n0.171788 0.763616 0.590004 C\n0.867044 0.648464 0.769554 C\n0.132956 0.148464 0.230446 C\n0.867044 0.148464 0.730446 C\n0.132956 0.648464 0.269554 C\n0.163527 0.501236 0.116506 C\n0.836473 0.001236 0.883494 C\n0.163527 0.001236 0.383494 C\n0.836473 0.501236 0.616506 C\n0.386424 0.631185 0.921965 S\n0.613576 0.131185 0.078035 S\n0.386424 0.131185 0.578035 S\n0.613576 0.631185 0.421965 S\n0.670728 0.829790 0.047567 S\n0.329272 0.329790 0.952433 S\n0.670728 0.329790 0.452433 S\n0.329272 0.829790 0.547567 S\n0.360696 0.504439 0.128466 S\n0.639304 0.004439 0.871534 S\n0.360696 0.004439 0.371534 S\n0.639304 0.504439 0.628466 S\n0.679172 0.585381 0.768130 S\n0.320828 0.085381 0.231870 S\n0.679172 0.085381 0.731870 S\n0.320828 0.585381 0.268130 S\n0.782982 0.463983 0.958450 Cl\n0.217018 0.963983 0.041550 Cl\n0.782982 0.963983 0.541550 Cl\n0.217018 0.463983 0.458450 Cl\n0.257863 0.947096 0.780625 Cl\n0.742137 0.447096 0.219375 Cl\n0.257863 0.447096 0.719375 Cl\n0.742137 0.947096 0.280625 Cl\n0.253426 0.075433 0.745767 O\n0.746574 0.575433 0.254233 O\n0.253426 0.575433 0.754233 O\n0.746574 0.075433 0.245767 O\n0.288716 0.973999 0.846416 O\n0.711284 0.473999 0.153584 O\n0.288716 0.473999 0.653584 O\n0.711284 0.973999 0.346416 O\n0.379169 0.861978 0.754959 O\n0.620831 0.361978 0.245041 O\n0.379169 0.361978 0.745041 O\n0.620831 0.861978 0.254959 O\n0.920948 0.456965 0.992650 O\n0.079052 0.956965 0.007350 O\n0.920948 0.956965 0.507350 O\n0.079052 0.456965 0.492650 O\n0.118822 0.874359 0.774374 O\n0.881178 0.374359 0.225626 O\n0.118822 0.374359 0.725626 O\n0.881178 0.874359 0.274374 O\n0.659257 0.436522 0.001219 O\n0.340743 0.936522 0.998781 O\n0.659257 0.936522 0.498781 O\n0.340743 0.436522 0.501219 O\n0.764636 0.601059 0.931239 O\n0.235364 0.101059 0.068761 O\n0.764636 0.101059 0.568761 O\n0.235364 0.601059 0.431239 O\n0.781028 0.360679 0.908787 O\n0.218972 0.860679 0.091213 O\n0.781028 0.860679 0.591213 O\n0.218972 0.360679 0.408787 O\n",
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"elements": [
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"formula_full": "Ag8 H64 C24 S16 Cl8 O32",
"formula_reduced": "AgH8C3S2ClO4",
"formula_anonymous": "ABC2D3E4F8",
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"updated_at": "2021-11-28T01:37:32.134000Z",
"spacegroup": 29
},
{
"id": "mp-1020160",
"created_at": "2022-09-04T14:48:07.041782Z",
"structure_string": "Na24 Zn8 B40 O80\n1.0\n7.984618 0.000000 0.000000\n0.000000 12.382849 0.000000\n0.000000 0.000000 18.242433\nNa Zn B O\n24 8 40 80\ndirect\n0.707319 0.572768 0.429652 Na\n0.207319 0.927232 0.570348 Na\n0.292681 0.072768 0.070348 Na\n0.792681 0.427232 0.929652 Na\n0.292681 0.427232 0.570348 Na\n0.792681 0.072768 0.429652 Na\n0.707319 0.927232 0.929652 Na\n0.207319 0.572768 0.070348 Na\n0.331044 0.081622 0.421393 Na\n0.831044 0.418378 0.578607 Na\n0.668956 0.581622 0.078607 Na\n0.168956 0.918378 0.921393 Na\n0.668956 0.918378 0.578607 Na\n0.168956 0.581622 0.421393 Na\n0.331044 0.418378 0.921393 Na\n0.831044 0.081622 0.078607 Na\n0.310182 0.347194 0.245398 Na\n0.810182 0.152806 0.754602 Na\n0.689818 0.847194 0.254602 Na\n0.189818 0.652806 0.745398 Na\n0.689818 0.652806 0.754602 Na\n0.189818 0.847194 0.245398 Na\n0.310182 0.152806 0.745398 Na\n0.810182 0.347194 0.254602 Na\n0.576232 0.323469 0.403318 Zn\n0.076232 0.176531 0.596682 Zn\n0.423768 0.823469 0.096682 Zn\n0.923768 0.676531 0.903318 Zn\n0.423768 0.676531 0.596682 Zn\n0.923768 0.823469 0.403318 Zn\n0.576232 0.176531 0.903318 Zn\n0.076232 0.323469 0.096682 Zn\n0.920228 0.342960 0.424636 B\n0.420228 0.157040 0.575364 B\n0.079772 0.842960 0.075364 B\n0.579772 0.657040 0.924636 B\n0.079772 0.657040 0.575364 B\n0.579772 0.842960 0.424636 B\n0.920228 0.157040 0.924636 B\n0.420228 0.342960 0.075364 B\n0.227394 0.327808 0.427028 B\n0.727394 0.172192 0.572972 B\n0.772606 0.827808 0.072972 B\n0.272606 0.672192 0.927028 B\n0.772606 0.672192 0.572972 B\n0.272606 0.827808 0.427028 B\n0.227394 0.172192 0.927028 B\n0.727394 0.327808 0.072972 B\n0.063259 0.212909 0.336392 B\n0.563259 0.287091 0.663608 B\n0.936741 0.712909 0.163608 B\n0.436741 0.787091 0.836392 B\n0.936741 0.787091 0.663608 B\n0.436741 0.712909 0.336392 B\n0.063259 0.287091 0.836392 B\n0.563259 0.212909 0.163608 B\n0.555128 0.150574 0.297096 B\n0.055128 0.349426 0.702904 B\n0.444872 0.650574 0.202904 B\n0.944872 0.849426 0.797096 B\n0.444872 0.849426 0.702904 B\n0.944872 0.650574 0.297096 B\n0.555128 0.349426 0.797096 B\n0.055128 0.150574 0.202904 B\n0.509696 0.521541 0.301415 B\n0.009696 0.978459 0.698585 B\n0.490304 0.021541 0.198585 B\n0.990304 0.478459 0.801415 B\n0.490304 0.478459 0.698585 B\n0.990304 0.021541 0.301415 B\n0.509696 0.978459 0.801415 B\n0.009696 0.521541 0.198585 B\n0.574183 0.169747 0.369495 O\n0.074183 0.330253 0.630505 O\n0.425817 0.669747 0.130505 O\n0.925817 0.830253 0.869495 O\n0.425817 0.830253 0.630505 O\n0.925817 0.669747 0.369495 O\n0.574183 0.330253 0.869495 O\n0.074183 0.169747 0.130505 O\n0.219683 0.253665 0.369902 O\n0.719683 0.246335 0.630098 O\n0.780317 0.753665 0.130098 O\n0.280317 0.746335 0.869902 O\n0.780317 0.746335 0.630098 O\n0.280317 0.753665 0.369902 O\n0.219683 0.246335 0.869902 O\n0.719683 0.253665 0.130098 O\n0.778118 0.381706 0.455149 O\n0.278118 0.118294 0.544851 O\n0.221882 0.881706 0.044851 O\n0.721882 0.618294 0.955149 O\n0.221882 0.618294 0.544851 O\n0.721882 0.881706 0.455149 O\n0.778118 0.118294 0.955149 O\n0.278118 0.381706 0.044851 O\n0.371687 0.358331 0.458517 O\n0.871687 0.141669 0.541483 O\n0.628313 0.858331 0.041483 O\n0.128313 0.641669 0.958517 O\n0.628313 0.641669 0.541483 O\n0.128313 0.858331 0.458517 O\n0.371687 0.141669 0.958517 O\n0.871687 0.358331 0.041483 O\n0.575644 0.425837 0.318663 O\n0.075644 0.074163 0.681337 O\n0.424356 0.925837 0.181337 O\n0.924356 0.574163 0.818663 O\n0.424356 0.574163 0.681337 O\n0.924356 0.925837 0.318663 O\n0.575644 0.074163 0.818663 O\n0.075644 0.425837 0.181337 O\n0.573697 0.229075 0.243557 O\n0.073697 0.270925 0.756443 O\n0.426303 0.729075 0.256443 O\n0.926303 0.770925 0.743557 O\n0.426303 0.770925 0.756443 O\n0.926303 0.729075 0.243557 O\n0.573697 0.270925 0.743557 O\n0.073697 0.229075 0.256443 O\n0.456913 0.596396 0.353877 O\n0.956913 0.903604 0.646123 O\n0.543087 0.096396 0.146123 O\n0.043087 0.403604 0.853877 O\n0.543087 0.403604 0.646123 O\n0.043087 0.096396 0.353877 O\n0.456913 0.903604 0.853877 O\n0.956913 0.596396 0.146123 O\n0.490215 0.545805 0.225900 O\n0.990215 0.954195 0.774100 O\n0.509785 0.045805 0.274100 O\n0.009785 0.454195 0.725900 O\n0.509785 0.454195 0.774100 O\n0.009785 0.045805 0.225900 O\n0.490215 0.954195 0.725900 O\n0.990215 0.545805 0.274100 O\n0.917154 0.273075 0.365332 O\n0.417154 0.226925 0.634668 O\n0.082846 0.773075 0.134668 O\n0.582846 0.726925 0.865332 O\n0.082846 0.726925 0.634668 O\n0.582846 0.773075 0.365332 O\n0.917154 0.226925 0.865332 O\n0.417154 0.273075 0.134668 O\n0.077271 0.376652 0.452387 O\n0.577271 0.123348 0.547613 O\n0.922729 0.876652 0.047613 O\n0.422729 0.623348 0.952387 O\n0.922729 0.623348 0.547613 O\n0.422729 0.876652 0.452387 O\n0.077271 0.123348 0.952387 O\n0.577271 0.376652 0.047613 O\n",
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{
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{
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{
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"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
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"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
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],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
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"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
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"updated_at": "2021-11-28T01:36:08.722000Z",
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},
{
"id": "mp-680380",
"created_at": "2022-09-04T14:44:30.246014Z",
"structure_string": "Ca28 Ta28 O98\n1.0\n7.391778 0.003342 -0.643461\n-3.696634 6.433297 -0.005576\n0.016576 0.008271 42.936321\nCa Ta O\n28 28 98\ndirect\n0.023380 0.515293 0.002388 Ca\n0.717726 0.840760 0.572589 Ca\n0.638388 0.059538 0.212473 Ca\n0.554681 0.263909 0.356204 Ca\n0.224997 0.111486 0.857975 Ca\n0.253510 0.367022 0.142025 Ca\n0.841448 0.408321 0.285582 Ca\n0.127044 0.042526 0.710795 Ca\n0.122739 0.555866 0.714418 Ca\n0.907705 0.198478 0.643796 Ca\n0.775658 0.141051 0.428414 Ca\n0.847065 0.425915 0.787527 Ca\n0.877812 0.675698 0.073177 Ca\n0.746881 0.861459 0.140780 Ca\n0.223910 0.856569 0.569305 Ca\n0.331732 0.416250 0.289205 Ca\n0.260155 0.871321 0.141420 Ca\n0.512088 0.512088 0.000000 Ca\n0.729901 0.118735 0.858580 Ca\n0.712637 0.347244 0.571586 Ca\n0.720679 0.606101 0.859220 Ca\n0.992507 0.492507 0.500000 Ca\n0.840618 0.905558 0.287934 Ca\n0.512905 0.020992 0.997612 Ca\n0.617623 0.552684 0.712066 Ca\n0.287264 0.654605 0.430695 Ca\n0.602522 0.804635 0.926823 Ca\n0.268170 0.145136 0.427411 Ca\n0.130445 0.041931 0.211209 Ta\n0.135567 0.547440 0.216040 Ta\n0.830722 0.919235 0.788791 Ta\n0.379041 0.189232 0.069281 Ta\n0.920058 0.699794 0.641961 Ta\n0.650784 0.077988 0.715978 Ta\n0.494425 0.994425 0.500000 Ta\n0.057833 0.278097 0.358039 Ta\n0.772919 0.606803 0.428377 Ta\n0.558618 0.773777 0.358856 Ta\n0.058548 0.774127 0.356081 Ta\n0.753696 0.376026 0.144195 Ta\n0.971329 0.971329 0.000000 Ta\n0.418046 0.702467 0.643919 Ta\n0.991741 0.991058 0.498108 Ta\n0.328579 0.415316 0.781476 Ta\n0.178426 0.344541 0.571623 Ta\n0.633840 0.547103 0.218524 Ta\n0.119951 0.309760 0.930719 Ta\n0.362010 0.934806 0.284022 Ta\n0.331401 0.919527 0.783960 Ta\n0.492949 0.493632 0.501892 Ta\n0.620599 0.312199 0.929373 Ta\n0.231831 0.609501 0.855805 Ta\n0.382826 0.691226 0.070627 Ta\n0.882455 0.190264 0.071759 Ta\n0.118505 0.810696 0.928241 Ta\n0.414920 0.199762 0.641144 Ta\n0.150882 0.376848 0.884848 O\n0.011391 0.234099 0.310914 O\n0.386822 0.689118 0.493604 O\n0.411454 0.610964 0.205451 O\n0.617065 0.743420 0.404022 O\n0.930225 0.902336 0.453378 O\n0.405513 0.206003 0.794549 O\n0.927366 0.461593 0.839423 O\n0.892221 0.932446 0.834016 O\n0.479518 0.488509 0.062880 O\n0.641175 0.577788 0.263548 O\n0.712377 0.795784 0.637056 O\n0.054405 0.029936 0.915547 O\n0.344269 0.838993 0.371805 O\n0.931006 0.200133 0.593112 O\n0.114389 0.138858 0.084453 O\n0.102746 0.248277 0.975176 O\n0.104522 0.858086 0.973729 O\n0.905483 0.182576 0.695333 O\n0.528638 0.771173 0.875266 O\n0.487242 0.210149 0.304667 O\n0.925687 0.707012 0.595682 O\n0.814520 0.612994 0.920812 O\n0.376628 0.426963 0.656993 O\n0.070493 0.261501 0.225439 O\n0.817873 0.209499 0.921857 O\n0.940546 0.469566 0.351009 O\n0.843912 0.455490 0.226074 O\n0.884356 0.130793 0.026271 O\n0.486507 0.808509 0.314349 O\n0.390640 0.667099 0.117443 O\n0.036062 0.845054 0.774561 O\n0.633847 0.020788 0.796275 O\n0.005848 0.750147 0.401506 O\n0.356864 0.473282 0.351151 O\n0.444523 0.996005 0.453346 O\n0.215823 0.633615 0.261460 O\n0.697907 0.852808 0.977619 O\n0.637642 0.501771 0.170423 O\n0.653105 0.244467 0.057507 O\n0.636808 0.612382 0.787789 O\n0.107272 0.798437 0.311813 O\n0.607021 0.337894 0.406888 O\n0.425685 0.014019 0.936796 O\n0.287642 0.896016 0.078143 O\n0.942178 0.503493 0.449433 O\n0.492000 0.266034 0.115152 O\n0.613354 0.031510 0.263615 O\n0.186960 0.595598 0.942493 O\n0.033957 0.211786 0.783765 O\n0.054060 0.492745 0.550567 O\n0.542659 0.991177 0.546654 O\n0.339398 0.213043 0.595978 O\n0.372154 0.954363 0.738540 O\n0.692182 0.893708 0.079188 O\n0.769970 0.719635 0.343007 O\n0.602558 0.299817 0.507200 O\n0.448958 0.476848 0.546622 O\n0.208488 0.268142 0.486482 O\n0.875189 0.720288 0.022381 O\n0.544646 0.515940 0.456146 O\n0.077223 0.488889 0.063204 O\n0.122131 0.005713 0.648849 O\n0.895908 0.653372 0.124734 O\n0.374980 0.718050 0.024353 O\n0.024109 0.464167 0.171197 O\n0.195513 0.893218 0.506396 O\n0.824593 0.849019 0.212211 O\n0.098430 0.058205 0.165984 O\n0.428021 0.250192 0.216235 O\n0.273102 0.127571 0.024824 O\n0.792618 0.095359 0.492800 O\n0.767895 0.349739 0.736385 O\n0.162401 0.991019 0.258383 O\n0.467189 0.972464 0.628195 O\n0.622170 0.087943 0.160577 O\n0.710996 0.396297 0.634544 O\n0.331348 0.467219 0.829577 O\n0.425629 0.416638 0.937120 O\n0.059794 0.088500 0.543854 O\n0.229417 0.617838 0.773926 O\n0.224513 0.837572 0.203725 O\n0.118558 0.589538 0.648991 O\n0.158728 0.075322 0.362944 O\n0.149942 0.773592 0.884592 O\n0.348641 0.604341 0.598494 O\n0.781660 0.722005 0.513518 O\n0.549656 0.273197 0.882557 O\n0.292970 0.852911 0.828803 O\n0.732636 0.904019 0.741617 O\n0.923184 0.700476 0.689086 O\n0.314241 0.377627 0.736452 O\n0.111330 0.330004 0.404318 O\n0.693697 0.350627 0.975647 O\n0.761753 0.076452 0.365456 O\n0.494160 0.172158 0.685651 O\n0.889000 0.265350 0.115408 O\n0.486624 0.795459 0.688187 O\n",
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{
"id": "mp-1247722",
"created_at": "2022-09-04T14:40:40.158066Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O90\n1.0\n10.869341 -0.001869 -0.101859\n-0.001934 15.187126 0.008099\n-0.099701 0.006147 10.811688\nSr Ca Mn Al O\n4 28 28 4 90\ndirect\n0.002314 0.119452 0.500681 Sr\n0.498677 0.371655 0.990960 Sr\n0.244603 0.376718 0.247991 Sr\n0.257081 0.122980 0.237573 Sr\n0.007120 0.110886 0.004674 Ca\n0.017148 0.629242 0.499085 Ca\n0.019261 0.626847 0.996091 Ca\n0.535000 0.125233 0.495643 Ca\n0.530439 0.123733 0.995170 Ca\n0.524355 0.634107 0.510732 Ca\n0.523878 0.624785 0.979631 Ca\n0.496400 0.371408 0.509050 Ca\n0.480887 0.873272 0.998905 Ca\n0.478985 0.873490 0.508906 Ca\n0.973663 0.383011 0.004597 Ca\n0.961485 0.384381 0.499038 Ca\n0.978721 0.873660 0.006345 Ca\n0.973868 0.872587 0.503031 Ca\n0.234171 0.391119 0.763368 Ca\n0.233157 0.875779 0.245406 Ca\n0.227759 0.872027 0.748180 Ca\n0.738261 0.364627 0.244789 Ca\n0.733473 0.374430 0.749198 Ca\n0.733238 0.874344 0.245347 Ca\n0.728801 0.876065 0.741814 Ca\n0.264435 0.114448 0.758319 Ca\n0.240414 0.634030 0.242277 Ca\n0.268836 0.628476 0.755391 Ca\n0.767295 0.120476 0.255052 Ca\n0.778103 0.122157 0.756020 Ca\n0.777268 0.626761 0.254901 Ca\n0.772099 0.625410 0.755077 Ca\n0.002040 -0.000475 0.250902 Mn\n0.997632 0.995473 0.752778 Mn\n0.000726 0.499010 0.251838 Mn\n0.995398 0.499498 0.751582 Mn\n0.496185 0.000516 0.745205 Mn\n0.512055 0.490600 0.241967 Mn\n0.499108 0.500722 0.746494 Mn\n0.250717 0.000127 -0.000769 Mn\n0.249242 0.501934 0.002412 Mn\n0.237451 0.499242 0.511740 Mn\n0.750579 0.996560 0.995394 Mn\n0.745681 0.998371 0.496584 Mn\n0.753360 0.502483 0.999548 Mn\n0.744240 0.504069 0.500555 Mn\n0.252266 0.240394 0.478433 Mn\n0.249557 0.751367 0.998710 Mn\n0.249874 0.750557 0.498772 Mn\n0.762841 0.246286 0.005630 Mn\n0.749451 0.250544 0.503173 Mn\n0.749054 0.750193 0.998968 Mn\n0.748382 0.750778 0.498536 Mn\n0.004292 0.251211 0.762820 Mn\n0.998404 0.752498 0.250375 Mn\n0.998256 0.750080 0.749526 Mn\n0.501649 0.242828 0.247883 Mn\n0.515328 0.242618 0.751689 Mn\n0.497149 0.760063 0.254032 Mn\n0.499271 0.752025 0.751079 Mn\n0.515656 0.998984 0.228702 Al\n0.227378 0.992969 0.516023 Al\n0.275178 0.247013 0.975182 Al\n0.983255 0.250888 0.270220 Al\n0.106472 0.769900 0.106073 O\n0.104772 0.771195 0.604561 O\n0.616365 0.264870 0.116601 O\n0.606218 0.262738 0.603808 O\n0.601581 0.766099 0.105608 O\n0.603119 0.768223 0.604378 O\n0.403856 0.223019 0.393662 O\n0.408851 0.228165 0.886661 O\n0.389893 0.717559 0.388437 O\n0.394310 0.732354 0.895814 O\n0.886082 0.240433 0.398987 O\n0.908650 0.232186 0.911414 O\n0.891608 0.730761 0.392833 O\n0.893438 0.728782 0.894524 O\n0.131895 0.236861 0.348787 O\n0.174059 0.247029 0.816985 O\n0.139740 0.732049 0.359214 O\n0.145013 0.732674 0.852448 O\n0.647345 0.227474 0.355473 O\n0.661252 0.229578 0.861527 O\n0.640305 0.728322 0.353937 O\n0.643824 0.728113 0.854735 O\n0.359873 0.260336 0.134718 O\n0.352454 0.761276 0.147417 O\n0.356039 0.770287 0.644076 O\n0.876929 0.272340 0.142698 O\n0.868051 0.274464 0.640140 O\n0.854210 0.770712 0.145367 O\n0.854909 0.772846 0.642993 O\n0.361172 0.508054 0.161066 O\n0.357413 0.485228 0.639688 O\n0.359444 0.984939 0.142450 O\n0.355739 0.979076 0.633550 O\n0.852714 0.480698 0.150564 O\n0.848782 0.479502 0.646714 O\n0.860862 0.975606 0.139357 O\n0.854678 0.980427 0.643414 O\n0.146446 0.014502 0.364966 O\n0.143038 0.012718 0.855413 O\n0.154730 0.515609 0.356882 O\n0.147279 0.518773 0.853365 O\n0.633418 0.023594 0.359537 O\n0.641908 0.024734 0.852706 O\n0.623708 0.532905 0.359587 O\n0.645095 0.516670 0.851492 O\n0.392633 0.022589 0.892923 O\n0.392595 0.512566 0.895197 O\n0.884952 0.014489 0.384183 O\n0.890839 0.017116 0.890898 O\n0.893496 0.519232 0.396282 O\n0.896761 0.519276 0.899619 O\n0.104859 0.483530 0.107212 O\n0.094158 0.475694 0.612262 O\n0.109248 0.982617 0.107866 O\n0.098865 0.975532 0.613556 O\n0.609866 0.491875 0.100977 O\n0.599022 0.487969 0.599773 O\n0.613633 0.976689 0.099976 O\n0.602942 0.981264 0.602479 O\n0.011963 0.374782 0.283099 O\n0.010536 0.376037 0.792727 O\n0.011321 0.875111 0.289314 O\n0.006752 0.873159 0.793401 O\n0.494055 0.372923 0.293550 O\n0.497316 0.370763 0.761442 O\n0.493951 0.889967 0.294537 O\n0.511022 0.876374 0.787522 O\n0.493015 0.118754 0.215270 O\n0.480263 0.124970 0.701119 O\n0.487241 0.626464 0.719939 O\n0.992742 0.128006 0.219176 O\n0.999156 0.126322 0.724821 O\n0.998143 0.625785 0.213944 O\n0.988213 0.625088 0.711545 O\n0.220623 0.136954 0.015585 O\n0.241422 0.122229 0.535776 O\n0.235802 0.626146 0.030178 O\n0.238324 0.624916 0.539659 O\n0.750637 0.121491 0.041704 O\n0.751794 0.125395 0.539926 O\n0.740673 0.626687 0.039000 O\n0.743083 0.627290 0.540248 O\n0.268990 0.362959 0.499508 O\n0.248130 0.369041 0.985464 O\n0.262945 0.877348 0.461230 O\n0.264275 0.875883 0.963213 O\n0.741781 0.378775 0.461047 O\n0.754821 0.376198 0.965975 O\n0.753296 0.874176 0.459152 O\n0.758673 0.873627 0.955761 O\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.241945946327293,
"density_atomic": 0.08629508863969271,
"volume": 1784.5743300988443,
"volume_molar": 6.97854403411555,
"formula_full": "Sr4 Ca28 Mn28 Al4 O90",
"formula_reduced": "Sr2Ca14Mn14Al2O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -1178.05434703,
"energy_per_atom": -7.6497035521428565,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1069.52034703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 1
},
{
"id": "mp-1198549",
"created_at": "2022-09-04T14:40:37.059374Z",
"structure_string": "Mn32 Bi32 O90\n1.0\n-8.065149 8.065149 8.065149\n8.065149 -8.065149 8.065149\n8.065149 8.065149 -8.065149\nMn Bi O\n32 32 90\ndirect\n0.999195 0.500000 0.000000 Mn\n0.500000 0.000000 0.999195 Mn\n0.000000 0.999195 0.500000 Mn\n0.500805 0.500805 0.500805 Mn\n0.500000 0.000000 0.499195 Mn\n0.499195 0.500000 0.000000 Mn\n0.000000 0.499195 0.500000 Mn\n0.000805 0.000805 0.000805 Mn\n0.749356 0.250000 0.999356 Mn\n0.750644 0.750000 0.500644 Mn\n0.499356 0.750000 0.249356 Mn\n0.000644 0.250000 0.250644 Mn\n0.250000 0.999356 0.749356 Mn\n0.750000 0.500644 0.750644 Mn\n0.750000 0.249356 0.499356 Mn\n0.250000 0.250644 0.000644 Mn\n0.999356 0.749356 0.250000 Mn\n0.500644 0.750644 0.750000 Mn\n0.249356 0.499356 0.750000 Mn\n0.250644 0.000644 0.250000 Mn\n0.499855 0.250000 0.749855 Mn\n0.000145 0.750000 0.750145 Mn\n0.249855 0.750000 0.999855 Mn\n0.250145 0.250000 0.500145 Mn\n0.250000 0.749855 0.499855 Mn\n0.750000 0.750145 0.000145 Mn\n0.750000 0.999855 0.249855 Mn\n0.250000 0.500145 0.250145 Mn\n0.749855 0.499855 0.250000 Mn\n0.750145 0.000145 0.750000 Mn\n0.999855 0.249855 0.750000 Mn\n0.500145 0.250145 0.250000 Mn\n0.223602 0.500000 0.000000 Bi\n0.500000 0.000000 0.223602 Bi\n0.000000 0.223602 0.500000 Bi\n0.276398 0.276398 0.276398 Bi\n0.500000 0.000000 0.723602 Bi\n0.723602 0.500000 0.000000 Bi\n0.000000 0.723602 0.500000 Bi\n0.776398 0.776398 0.776398 Bi\n0.000335 0.987619 0.253020 Bi\n0.265402 0.512381 0.512716 Bi\n0.234598 0.747314 0.246980 Bi\n0.499665 0.752686 0.987284 Bi\n0.753020 0.487619 0.500335 Bi\n0.012716 0.012381 0.765402 Bi\n0.746980 0.247314 0.734598 Bi\n0.487284 0.252686 0.999665 Bi\n0.987619 0.253020 0.000335 Bi\n0.512381 0.512716 0.265402 Bi\n0.747314 0.246980 0.234598 Bi\n0.752686 0.987284 0.499665 Bi\n0.487619 0.500335 0.753020 Bi\n0.012381 0.765402 0.012716 Bi\n0.247314 0.734598 0.746980 Bi\n0.252686 0.999665 0.487284 Bi\n0.253020 0.000335 0.987619 Bi\n0.512716 0.265402 0.512381 Bi\n0.246980 0.234598 0.747314 Bi\n0.987284 0.499665 0.752686 Bi\n0.500335 0.753020 0.487619 Bi\n0.765402 0.012716 0.012381 Bi\n0.734598 0.746980 0.247314 Bi\n0.999665 0.487284 0.252686 Bi\n0.126973 0.250000 0.376973 O\n0.373027 0.750000 0.123027 O\n0.876973 0.750000 0.626973 O\n0.623027 0.250000 0.873027 O\n0.250000 0.376973 0.126973 O\n0.750000 0.123027 0.373027 O\n0.750000 0.626973 0.876973 O\n0.250000 0.873027 0.623027 O\n0.376973 0.126973 0.250000 O\n0.123027 0.373027 0.750000 O\n0.626973 0.876973 0.750000 O\n0.873027 0.623027 0.250000 O\n0.375000 0.250000 0.625000 O\n0.125000 0.750000 0.875000 O\n0.250000 0.625000 0.375000 O\n0.750000 0.875000 0.125000 O\n0.625000 0.375000 0.250000 O\n0.875000 0.125000 0.750000 O\n0.335269 0.706872 0.636518 O\n0.929646 0.793128 0.128397 O\n0.570354 0.698751 0.863482 O\n0.164731 0.801249 0.371603 O\n0.136518 0.206872 0.835269 O\n0.628397 0.293128 0.429646 O\n0.363482 0.198751 0.070354 O\n0.871603 0.301249 0.664731 O\n0.706872 0.636518 0.335269 O\n0.793128 0.128397 0.929646 O\n0.698751 0.863482 0.570354 O\n0.801249 0.371603 0.164731 O\n0.206872 0.835269 0.136518 O\n0.293128 0.429646 0.628397 O\n0.198751 0.070354 0.363482 O\n0.301249 0.664731 0.871603 O\n0.636518 0.335269 0.706872 O\n0.128397 0.929646 0.793128 O\n0.863482 0.570354 0.698751 O\n0.371603 0.164731 0.801249 O\n0.835269 0.136518 0.206872 O\n0.429646 0.628397 0.293128 O\n0.070354 0.363482 0.198751 O\n0.664731 0.871603 0.301249 O\n0.632180 0.458218 0.093636 O\n0.635418 0.041782 0.673962 O\n0.864582 0.538544 0.406364 O\n0.867820 0.961456 0.826038 O\n0.593636 0.958218 0.132180 O\n0.173962 0.541782 0.135418 O\n0.906364 0.038544 0.364582 O\n0.326038 0.461456 0.367820 O\n0.458218 0.093636 0.632180 O\n0.041782 0.673962 0.635418 O\n0.538544 0.406364 0.864582 O\n0.961456 0.826038 0.867820 O\n0.958218 0.132180 0.593636 O\n0.541782 0.135418 0.173962 O\n0.038544 0.364582 0.906364 O\n0.461456 0.367820 0.326038 O\n0.093636 0.632180 0.458218 O\n0.673962 0.635418 0.041782 O\n0.406364 0.864582 0.538544 O\n0.826038 0.867820 0.961456 O\n0.132180 0.593636 0.958218 O\n0.135418 0.173962 0.541782 O\n0.364582 0.906364 0.038544 O\n0.367820 0.326038 0.461456 O\n0.601396 0.617469 0.464010 O\n0.846541 0.882531 0.483926 O\n0.653459 0.137386 0.035990 O\n0.898604 0.362614 0.016074 O\n0.964010 0.117469 0.101396 O\n0.983926 0.382531 0.346541 O\n0.535990 0.637386 0.153459 O\n0.516074 0.862614 0.398604 O\n0.617469 0.464010 0.601396 O\n0.882531 0.483926 0.846541 O\n0.137386 0.035990 0.653459 O\n0.362614 0.016074 0.898604 O\n0.117469 0.101396 0.964010 O\n0.382531 0.346541 0.983926 O\n0.637386 0.153459 0.535990 O\n0.862614 0.398604 0.516074 O\n0.464010 0.601396 0.617469 O\n0.483926 0.846541 0.882531 O\n0.035990 0.653459 0.137386 O\n0.016074 0.898604 0.362614 O\n0.101396 0.964010 0.117469 O\n0.346541 0.983926 0.382531 O\n0.153459 0.535990 0.637386 O\n0.398604 0.516074 0.862614 O\n",
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 7.822460278961189,
"density_atomic": 0.07338774511403638,
"volume": 2098.442999722926,
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"formula_full": "Mn32 Bi32 O90",
"formula_reduced": "Mn16Bi16O45",
"formula_anonymous": "A16B16C45",
"energy": -1138.95699532,
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"total_magnetization": 140.3159527,
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"updated_at": "2021-11-28T01:35:03.681000Z",
"spacegroup": 220
}
]
}