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{
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{
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{
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"structure_string": "N4 Cl4 O4\n1.0\n5.756698 0.000000 0.000000\n0.000000 7.076359 0.000000\n0.000000 3.096238 6.812028\nN Cl O\n4 4 4\ndirect\n0.873009 0.343265 0.380847 N\n0.373009 0.156735 0.119153 N\n0.126991 0.656735 0.619152 N\n0.626991 0.843265 0.880848 N\n0.374185 0.057074 0.722807 Cl\n0.874185 0.442926 0.777193 Cl\n0.625815 0.942926 0.277193 Cl\n0.125815 0.557074 0.222807 Cl\n0.685769 0.404341 0.357612 O\n0.185769 0.095659 0.142388 O\n0.314231 0.595659 0.642388 O\n0.814231 0.904341 0.857612 O\n",
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{
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"structure_string": "Zn4 H32 C16 N8 O24\n1.0\n8.756965 0.000000 0.000000\n0.000000 10.818900 0.000000\n0.000000 0.000000 10.950197\nZn H C N O\n4 32 16 8 24\ndirect\n0.791971 0.750000 0.750000 Zn\n0.708029 0.250000 0.750000 Zn\n0.208029 0.250000 0.250000 Zn\n0.291971 0.750000 0.250000 Zn\n0.250000 0.500000 0.058348 H\n0.588858 0.687589 0.462939 H\n0.250000 0.000000 0.441652 H\n0.750000 0.500000 0.009599 H\n0.088858 0.812411 0.962939 H\n0.852123 0.497847 0.779032 H\n0.549102 0.122352 0.389431 H\n0.049102 0.377648 0.889431 H\n0.647877 0.502153 0.779032 H\n0.088858 0.687589 0.537061 H\n0.852123 0.002153 0.720968 H\n0.450898 0.877648 0.610569 H\n0.911142 0.187589 0.037061 H\n0.450898 0.622352 0.889431 H\n0.647877 0.997847 0.720968 H\n0.147877 0.997847 0.279032 H\n0.411142 0.312411 0.537061 H\n0.352123 0.002153 0.279032 H\n0.950898 0.622352 0.110569 H\n0.352123 0.497847 0.220968 H\n0.250000 0.500000 0.990401 H\n0.911142 0.312411 0.462939 H\n0.750000 0.000000 0.558348 H\n0.750000 0.500000 0.941652 H\n0.250000 0.000000 0.509599 H\n0.588858 0.812411 0.037061 H\n0.750000 0.000000 0.490401 H\n0.950898 0.877648 0.389431 H\n0.549102 0.377648 0.110569 H\n0.049102 0.122352 0.610569 H\n0.411142 0.187589 0.962939 H\n0.147877 0.502153 0.220968 H\n0.750000 0.000000 0.175018 C\n0.750000 0.500000 0.324982 C\n0.250000 0.500000 0.675018 C\n0.750000 0.000000 0.782610 C\n0.482527 0.270255 0.977001 C\n0.482527 0.229745 0.522999 C\n0.517473 0.729745 0.022999 C\n0.250000 0.000000 0.824982 C\n0.517473 0.770255 0.477001 C\n0.017473 0.729745 0.977001 C\n0.982527 0.229745 0.477001 C\n0.017473 0.770255 0.522999 C\n0.250000 0.500000 0.282610 C\n0.750000 0.500000 0.717390 C\n0.982527 0.270255 0.022999 C\n0.250000 0.000000 0.217390 C\n0.185989 0.464635 0.785253 N\n0.314011 0.535365 0.785253 N\n0.814011 0.535365 0.214747 N\n0.314011 0.964635 0.714747 N\n0.185989 0.035365 0.714747 N\n0.685989 0.035365 0.285253 N\n0.685989 0.464635 0.214747 N\n0.814011 0.964635 0.285253 N\n0.977276 0.308080 0.907893 O\n0.245507 0.391380 0.349075 O\n0.745507 0.391380 0.650925 O\n0.443634 0.822258 0.395637 O\n0.477276 0.308080 0.092107 O\n0.056366 0.322258 0.104363 O\n0.254493 0.891380 0.150925 O\n0.754493 0.891380 0.849075 O\n0.977276 0.191920 0.592107 O\n0.522724 0.691920 0.907893 O\n0.022724 0.808080 0.407893 O\n0.477276 0.191920 0.407893 O\n0.522724 0.808080 0.592107 O\n0.943634 0.822258 0.604363 O\n0.056366 0.177742 0.395637 O\n0.745507 0.108620 0.849075 O\n0.556366 0.177742 0.604363 O\n0.556366 0.322258 0.895637 O\n0.254493 0.608620 0.349075 O\n0.022724 0.691920 0.092107 O\n0.245507 0.108620 0.150925 O\n0.443634 0.677742 0.104363 O\n0.754493 0.608620 0.650925 O\n0.943634 0.677742 0.895637 O\n",
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"formula_full": "Zn4 H32 C16 N8 O24",
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"spacegroup": 52
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{
"id": "mp-11734",
"created_at": "2022-09-04T14:39:26.040232Z",
"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n0.000000 3.989876 3.989876\n3.989876 0.000000 3.989876\n3.989876 3.989876 0.000000\nSr Mg Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Re\n0.757609 0.242391 0.757609 O\n0.757609 0.242391 0.242391 O\n0.242391 0.757609 0.757609 O\n0.242391 0.757609 0.242391 O\n0.242391 0.242391 0.757609 O\n0.757609 0.757609 0.242391 O\n",
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{
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"structure_string": "Tb3 Al3 Pd3\n1.0\n3.575739 -6.193362 0.000000\n3.575739 6.193362 0.000000\n0.000000 0.000000 4.108332\nTb Al Pd\n3 3 3\ndirect\n0.000000 0.582882 0.500000 Tb\n0.417118 0.417118 0.500000 Tb\n0.582882 0.000000 0.500000 Tb\n0.764080 0.764080 0.000000 Al\n0.235920 0.000000 0.000000 Al\n0.000000 0.235920 0.000000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-703539",
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"structure_string": "Ag4 B44 H24 C4 Br24\n1.0\n11.366295 0.000000 0.000000\n0.000000 12.049970 0.000000\n0.000000 0.000000 13.168283\nAg B H C Br\n4 44 24 4 24\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.171727 0.919256 0.497002 B\n0.328273 0.419256 0.002998 B\n0.671727 0.080744 0.502998 B\n0.828273 0.580744 0.997002 B\n0.828273 0.080744 0.502998 B\n0.671727 0.580744 0.997002 B\n0.328273 0.919256 0.497002 B\n0.171727 0.419256 0.002998 B\n0.123380 0.857726 0.613043 B\n0.376620 0.357726 0.886957 B\n0.623380 0.142274 0.386957 B\n0.876620 0.642274 0.113043 B\n0.876620 0.142274 0.386957 B\n0.623380 0.642274 0.113043 B\n0.376620 0.857726 0.613043 B\n0.123380 0.357726 0.886957 B\n0.250000 0.819625 0.684976 B\n0.250000 0.319625 0.815024 B\n0.750000 0.180375 0.315024 B\n0.750000 0.680375 0.184976 B\n0.122393 0.779609 0.498785 B\n0.377607 0.279609 0.001215 B\n0.622393 0.220391 0.501215 B\n0.877607 0.720391 0.998785 B\n0.877607 0.220391 0.501215 B\n0.622393 0.720391 0.998785 B\n0.377607 0.779609 0.498785 B\n0.122393 0.279609 0.001215 B\n0.171340 0.717661 0.615173 B\n0.328660 0.217661 0.884827 B\n0.671340 0.282339 0.384827 B\n0.828660 0.782339 0.115173 B\n0.828660 0.282339 0.384827 B\n0.671340 0.782339 0.115173 B\n0.328660 0.717661 0.615173 B\n0.171340 0.217661 0.884827 B\n0.250000 0.817764 0.425215 B\n0.250000 0.317764 0.074785 B\n0.750000 0.182236 0.574785 B\n0.750000 0.682236 0.925215 B\n0.250000 0.692907 0.499397 B\n0.250000 0.192907 0.000603 B\n0.750000 0.307093 0.500603 B\n0.750000 0.807093 0.999397 B\n0.250000 0.012627 0.643151 H\n0.250000 0.512627 0.856849 H\n0.750000 0.987373 0.356849 H\n0.750000 0.487373 0.143151 H\n0.120660 0.997092 0.463857 H\n0.379340 0.497092 0.036143 H\n0.620660 0.002908 0.536143 H\n0.879340 0.502908 0.963857 H\n0.879340 0.002908 0.536143 H\n0.620660 0.502908 0.963857 H\n0.379340 0.997092 0.463857 H\n0.120660 0.497092 0.036143 H\n0.039438 0.893804 0.655142 H\n0.460562 0.393804 0.844858 H\n0.539438 0.106196 0.344858 H\n0.960562 0.606196 0.155142 H\n0.960562 0.106196 0.344858 H\n0.539438 0.606196 0.155142 H\n0.460562 0.893804 0.655142 H\n0.039438 0.393804 0.844858 H\n0.250000 0.831773 0.774453 H\n0.250000 0.331773 0.725547 H\n0.750000 0.168227 0.225547 H\n0.750000 0.668227 0.274453 H\n0.250000 0.931976 0.606678 C\n0.250000 0.431976 0.893322 C\n0.750000 0.068024 0.393322 C\n0.750000 0.568024 0.106678 C\n0.973247 0.731111 0.435870 Br\n0.526753 0.231111 0.064130 Br\n0.473247 0.268889 0.564130 Br\n0.026753 0.768889 0.935870 Br\n0.026753 0.268889 0.564130 Br\n0.473247 0.768889 0.935870 Br\n0.526753 0.731111 0.435870 Br\n0.973247 0.231111 0.064130 Br\n0.079479 0.599230 0.682184 Br\n0.420521 0.099230 0.817816 Br\n0.579479 0.400770 0.317816 Br\n0.920521 0.900770 0.182184 Br\n0.920521 0.400770 0.317816 Br\n0.579479 0.900770 0.182184 Br\n0.420521 0.599230 0.682184 Br\n0.079479 0.099230 0.817816 Br\n0.250000 0.814501 0.276634 Br\n0.250000 0.314501 0.223366 Br\n0.750000 0.185499 0.723366 Br\n0.750000 0.685499 0.776634 Br\n0.250000 0.546094 0.433498 Br\n0.250000 0.046094 0.066502 Br\n0.750000 0.453906 0.566502 Br\n0.750000 0.953906 0.933498 Br\n",
"nsites": 100,
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{
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{
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"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n5.883601 -0.000726 0.000518\n-2.941582 1.701262 4.885221\n0.003359 -23.787010 4.876481\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.240242 0.299889 Zr\n0.520238 0.040431 0.502078 Zr\n0.920852 0.841186 0.703646 Zr\n0.323093 0.645663 0.905884 Zr\n0.722014 0.444148 0.103050 Zr\n0.820170 0.639571 0.401110 Zr\n0.220332 0.440562 0.602904 Zr\n0.620395 0.241422 0.804490 Zr\n0.023655 0.048540 0.004467 Ti\n0.424614 0.847482 0.202303 Ti\n0.105461 0.211106 0.156126 Pb\n0.501537 0.000518 0.354970 Pb\n0.901584 0.803036 0.557423 Pb\n0.302183 0.604246 0.758711 Pb\n0.705657 0.413952 0.959834 Pb\n0.200954 0.402679 0.456909 Pb\n0.601671 0.203288 0.657944 Pb\n0.002942 0.003180 0.861592 Pb\n0.400926 0.801588 0.057308 Pb\n0.799206 0.600095 0.252943 Pb\n0.280994 0.506111 0.244734 O\n0.683700 0.298210 0.445162 O\n0.084576 0.097913 0.646469 O\n0.481047 0.896534 0.848181 O\n0.878518 0.702847 0.047299 O\n0.435976 0.384233 0.355565 O\n0.837328 0.185874 0.558049 O\n0.239253 0.986363 0.759024 O\n0.649834 0.795210 0.959562 O\n0.045082 0.591504 0.156833 O\n0.921561 0.396784 0.342561 O\n0.320002 0.200338 0.543829 O\n0.719469 0.000961 0.745108 O\n0.123425 0.806552 0.948259 O\n0.524531 0.601899 0.146122 O\n0.754477 0.991381 0.241617 O\n0.178864 0.799442 0.443261 O\n0.580966 0.600764 0.644375 O\n0.978666 0.399944 0.847667 O\n0.354216 0.190761 0.044893 O\n0.257155 0.981891 0.252002 O\n0.648784 0.785555 0.457083 O\n0.048227 0.586184 0.658610 O\n0.445352 0.386393 0.859957 O\n0.854589 0.181690 0.054320 O\n0.917583 0.896851 0.343550 O\n0.313484 0.697887 0.545871 O\n0.714030 0.497843 0.747298 O\n0.117580 0.286533 0.952192 O\n0.518752 0.084256 0.149225 O\n",
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{
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]
}