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{
"id": "mp-758925",
"created_at": "2022-09-04T14:46:12.500254Z",
"structure_string": "Na24 Zn12 As16 H24 O76\n1.0\n12.373284 0.000000 0.000000\n0.000000 12.373284 0.000000\n0.000000 0.000000 12.373284\nNa Zn As H O\n24 12 16 24 76\ndirect\n0.002645 0.252865 0.578776 Na\n0.004507 0.742375 0.326142 Na\n0.078776 0.497355 0.747135 Na\n0.173858 0.995493 0.242375 Na\n0.242375 0.173858 0.995493 Na\n0.247135 0.421224 0.502645 Na\n0.252865 0.578776 0.002645 Na\n0.257625 0.826142 0.495493 Na\n0.326142 0.004507 0.742375 Na\n0.421224 0.502645 0.247135 Na\n0.495493 0.257625 0.826142 Na\n0.497355 0.747135 0.078776 Na\n0.502645 0.247135 0.421224 Na\n0.504507 0.757625 0.673858 Na\n0.578776 0.002645 0.252865 Na\n0.673858 0.504507 0.757625 Na\n0.742375 0.326142 0.004507 Na\n0.747135 0.078776 0.497355 Na\n0.752865 0.921224 0.997355 Na\n0.757625 0.673858 0.504507 Na\n0.826142 0.495493 0.257625 Na\n0.921224 0.997355 0.752865 Na\n0.995493 0.242375 0.173858 Na\n0.997355 0.752865 0.921224 Na\n0.010234 0.752246 0.625017 Zn\n0.125017 0.489766 0.247754 Zn\n0.247754 0.125017 0.489766 Zn\n0.252246 0.874983 0.989766 Zn\n0.374983 0.510234 0.747754 Zn\n0.489766 0.247754 0.125017 Zn\n0.510234 0.747754 0.374983 Zn\n0.625017 0.010234 0.752246 Zn\n0.747754 0.374983 0.510234 Zn\n0.752246 0.625017 0.010234 Zn\n0.874983 0.989766 0.252246 Zn\n0.989766 0.252246 0.874983 Zn\n0.017245 0.982755 0.482755 As\n0.031738 0.031738 0.031738 As\n0.220993 0.279007 0.720993 As\n0.230942 0.730942 0.769058 As\n0.269058 0.269058 0.269058 As\n0.279007 0.720993 0.220993 As\n0.468262 0.968262 0.531738 As\n0.482755 0.017245 0.982755 As\n0.517245 0.517245 0.517245 As\n0.531738 0.468262 0.968262 As\n0.720993 0.220993 0.279007 As\n0.730942 0.769058 0.230942 As\n0.769058 0.230942 0.730942 As\n0.779007 0.779007 0.779007 As\n0.968262 0.531738 0.468262 As\n0.982755 0.482755 0.017245 As\n0.040289 0.178745 0.380287 H\n0.067840 0.301329 0.375974 H\n0.124026 0.932160 0.801329 H\n0.119713 0.959711 0.678745 H\n0.178745 0.380287 0.040289 H\n0.198671 0.624026 0.567840 H\n0.301329 0.375974 0.067840 H\n0.321255 0.619713 0.540289 H\n0.380287 0.040289 0.178745 H\n0.375974 0.067840 0.301329 H\n0.432160 0.698671 0.875974 H\n0.459711 0.821255 0.880287 H\n0.540289 0.321255 0.619713 H\n0.567840 0.198671 0.624026 H\n0.624026 0.567840 0.198671 H\n0.619713 0.540289 0.321255 H\n0.678745 0.119713 0.959711 H\n0.698671 0.875974 0.432160 H\n0.801329 0.124026 0.932160 H\n0.821255 0.880287 0.459711 H\n0.880287 0.459711 0.821255 H\n0.875974 0.432160 0.698671 H\n0.932160 0.801329 0.124026 H\n0.959711 0.678745 0.119713 H\n0.005255 0.251064 0.379159 O\n0.008528 0.546305 0.334431 O\n0.046305 0.165569 0.991472 O\n0.047310 0.452690 0.547310 O\n0.057349 0.416193 0.116828 O\n0.061832 0.561832 0.938168 O\n0.083807 0.883172 0.557349 O\n0.092490 0.308693 0.770555 O\n0.116828 0.057349 0.416193 O\n0.120841 0.994745 0.751064 O\n0.128242 0.668768 0.695662 O\n0.165569 0.991472 0.046305 O\n0.168768 0.804338 0.871758 O\n0.190461 0.190461 0.190461 O\n0.191307 0.229445 0.592490 O\n0.195662 0.371758 0.331232 O\n0.199816 0.800184 0.300184 O\n0.229445 0.592490 0.191307 O\n0.248936 0.620841 0.505255 O\n0.251064 0.379159 0.005255 O\n0.270555 0.407510 0.691307 O\n0.300184 0.199816 0.800184 O\n0.304338 0.628242 0.831232 O\n0.308693 0.770555 0.092490 O\n0.309539 0.809539 0.690461 O\n0.331232 0.195662 0.371758 O\n0.334431 0.008528 0.546305 O\n0.371758 0.331232 0.195662 O\n0.379159 0.005255 0.251064 O\n0.383172 0.942651 0.916193 O\n0.407510 0.691307 0.270555 O\n0.416193 0.116828 0.057349 O\n0.438168 0.438168 0.438168 O\n0.442651 0.583807 0.616828 O\n0.452690 0.547310 0.047310 O\n0.453695 0.834431 0.491472 O\n0.491472 0.453695 0.834431 O\n0.494745 0.748936 0.879159 O\n0.505255 0.248936 0.620841 O\n0.508528 0.953695 0.665569 O\n0.546305 0.334431 0.008528 O\n0.547310 0.047310 0.452690 O\n0.557349 0.083807 0.883172 O\n0.561832 0.938168 0.061832 O\n0.583807 0.616828 0.442651 O\n0.592490 0.191307 0.229445 O\n0.616828 0.442651 0.583807 O\n0.620841 0.505255 0.248936 O\n0.628242 0.831232 0.304338 O\n0.665569 0.508528 0.953695 O\n0.668768 0.695662 0.128242 O\n0.690461 0.309539 0.809539 O\n0.691307 0.270555 0.407510 O\n0.695662 0.128242 0.668768 O\n0.699816 0.699816 0.699816 O\n0.729445 0.907510 0.808693 O\n0.748936 0.879159 0.494745 O\n0.751064 0.120841 0.994745 O\n0.770555 0.092490 0.308693 O\n0.800184 0.300184 0.199816 O\n0.804338 0.871758 0.168768 O\n0.808693 0.729445 0.907510 O\n0.809539 0.690461 0.309539 O\n0.831232 0.304338 0.628242 O\n0.834431 0.491472 0.453695 O\n0.871758 0.168768 0.804338 O\n0.879159 0.494745 0.748936 O\n0.883172 0.557349 0.083807 O\n0.907510 0.808693 0.729445 O\n0.916193 0.383172 0.942651 O\n0.938168 0.061832 0.561832 O\n0.942651 0.916193 0.383172 O\n0.952690 0.952690 0.952690 O\n0.953695 0.665569 0.508528 O\n0.991472 0.046305 0.165569 O\n0.994745 0.751064 0.120841 O\n",
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"elements": [
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"density": 3.309594052396794,
"density_atomic": 0.0802395795158835,
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"volume_molar": 7.5051997983213665,
"formula_full": "Na24 Zn12 As16 H24 O76",
"formula_reduced": "Na6Zn3As4H6O19",
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"energy": -852.84690199,
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"updated_at": "2021-11-28T01:37:26.607000Z",
"spacegroup": 198
},
{
"id": "mp-559151",
"created_at": "2022-09-04T14:46:12.519415Z",
"structure_string": "Ba2 Sr2 Ta4 O14\n1.0\n-2.014842 3.954054 10.264294\n2.014842 -3.954054 10.264294\n2.014842 3.954054 -10.264294\nBa Sr Ta O\n2 2 4 14\ndirect\n0.238021 0.738021 0.500000 Ba\n0.761979 0.261979 0.500000 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.854456 0.102686 0.751769 Ta\n0.350917 0.102686 0.248231 Ta\n0.145544 0.897314 0.248231 Ta\n0.649083 0.897314 0.751769 Ta\n0.920443 0.920443 0.000000 O\n0.154617 0.407441 0.747177 O\n0.339736 0.592559 0.747177 O\n0.010644 0.807454 0.203190 O\n0.712681 0.000000 0.712681 O\n0.660264 0.407441 0.252823 O\n0.395736 0.192546 0.203190 O\n0.287319 0.000000 0.287319 O\n0.989356 0.192546 0.796810 O\n0.387345 0.887345 0.500000 O\n0.079557 0.079557 0.000000 O\n0.845383 0.592559 0.252823 O\n0.604264 0.807454 0.796810 O\n0.612655 0.112655 0.500000 O\n",
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"formula_full": "Ba2 Sr2 Ta4 O14",
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{
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"created_at": "2022-09-04T14:46:12.532583Z",
"structure_string": "Bi4 As4 O16\n1.0\n7.288567 0.000000 0.000000\n0.000000 6.835913 0.000000\n0.000000 4.990791 6.744124\nBi As O\n4 4 16\ndirect\n0.633047 0.201082 0.218616 Bi\n0.133047 0.798918 0.281384 Bi\n0.366953 0.798918 0.781384 Bi\n0.866953 0.201082 0.718616 Bi\n0.662476 0.688224 0.201729 As\n0.162476 0.311776 0.298271 As\n0.337524 0.311776 0.798271 As\n0.837524 0.688224 0.701729 As\n0.707133 0.387754 0.391519 O\n0.207133 0.612246 0.108481 O\n0.292867 0.612246 0.608481 O\n0.792867 0.387754 0.891519 O\n0.601520 0.637692 0.026837 O\n0.101520 0.362308 0.473163 O\n0.398480 0.362308 0.973163 O\n0.898480 0.637692 0.526837 O\n0.998544 0.840369 0.737203 O\n0.498544 0.159631 0.762797 O\n0.001456 0.159631 0.262797 O\n0.501456 0.840369 0.237203 O\n0.643847 0.869758 0.609644 O\n0.143847 0.130242 0.890356 O\n0.356153 0.130242 0.390356 O\n0.856153 0.869758 0.109644 O\n",
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{
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{
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"structure_string": "Zn4 P12 C24 N8 O48\n1.0\n9.968710 0.000000 0.000000\n0.000000 10.804094 0.000000\n0.000000 0.000000 15.574604\nZn P C N O\n4 12 24 8 48\ndirect\n0.896411 0.762648 0.590608 Zn\n0.603589 0.237352 0.090608 Zn\n0.396411 0.737352 0.409392 Zn\n0.103589 0.262648 0.909392 Zn\n0.746723 0.788350 0.770884 P\n0.753277 0.211650 0.270884 P\n0.246723 0.711650 0.229116 P\n0.253277 0.288350 0.729116 P\n0.657201 0.891187 0.491462 P\n0.842799 0.108813 0.991462 P\n0.157201 0.608813 0.508538 P\n0.342799 0.391187 0.008538 P\n0.566238 0.495375 0.456084 P\n0.933762 0.504625 0.956084 P\n0.066238 0.004625 0.543916 P\n0.433762 0.995375 0.043916 P\n0.362923 0.757762 0.876031 C\n0.137077 0.242238 0.376031 C\n0.862923 0.742238 0.123969 C\n0.637077 0.257762 0.623969 C\n0.240389 0.743312 0.906840 C\n0.259611 0.256688 0.406840 C\n0.740389 0.756688 0.093160 C\n0.759611 0.243312 0.593160 C\n0.280769 0.907063 0.783096 C\n0.219231 0.092937 0.283096 C\n0.780769 0.592937 0.216904 C\n0.719231 0.407063 0.716904 C\n0.166660 0.690712 0.770196 C\n0.333340 0.309288 0.270196 C\n0.666660 0.809288 0.229804 C\n0.833340 0.190712 0.729804 C\n0.153353 0.885793 0.812146 C\n0.346647 0.114207 0.312146 C\n0.653353 0.614207 0.187854 C\n0.846647 0.385793 0.687854 C\n0.292076 0.713412 0.738468 C\n0.207924 0.286588 0.238468 C\n0.792076 0.786588 0.261532 C\n0.707924 0.213412 0.761532 C\n0.639176 0.736902 0.154570 N\n0.860824 0.263098 0.654570 N\n0.139176 0.763098 0.845430 N\n0.360824 0.236902 0.345430 N\n0.364579 0.799515 0.790442 N\n0.135421 0.200485 0.290442 N\n0.864579 0.700485 0.209558 N\n0.635421 0.299515 0.709558 N\n0.746236 0.778422 0.512327 O\n0.753764 0.221578 0.012327 O\n0.246236 0.721578 0.487673 O\n0.253764 0.278422 0.987673 O\n0.686846 0.703092 0.840005 O\n0.813154 0.296908 0.340005 O\n0.186846 0.796908 0.159995 O\n0.313154 0.203092 0.659995 O\n0.829101 0.714702 0.704364 O\n0.670899 0.285298 0.204364 O\n0.329101 0.785298 0.295636 O\n0.170899 0.214702 0.795636 O\n0.571995 0.360399 0.425579 O\n0.928005 0.639601 0.925579 O\n0.071995 0.139601 0.574421 O\n0.428005 0.860399 0.074421 O\n0.622775 0.852432 0.730990 O\n0.877225 0.147568 0.230990 O\n0.122775 0.647568 0.269010 O\n0.377225 0.352432 0.769010 O\n0.612580 0.962105 0.573174 O\n0.887420 0.037895 0.073174 O\n0.112580 0.537895 0.426826 O\n0.387420 0.462105 0.926826 O\n0.742003 0.995587 0.448181 O\n0.757997 0.004413 0.948181 O\n0.242003 0.504413 0.551819 O\n0.257997 0.495587 0.051819 O\n0.512961 0.504115 0.549227 O\n0.987039 0.495885 0.049227 O\n0.012961 0.995885 0.450773 O\n0.487039 0.004115 0.950773 O\n0.714228 0.538547 0.462358 O\n0.785772 0.461453 0.962358 O\n0.214228 0.961453 0.537642 O\n0.285772 0.038547 0.037642 O\n0.038152 0.646246 0.564121 O\n0.461848 0.353754 0.064121 O\n0.538152 0.853754 0.435879 O\n0.961848 0.146246 0.935879 O\n0.839963 0.889886 0.808232 O\n0.660037 0.110114 0.308232 O\n0.339963 0.610114 0.191768 O\n0.160037 0.389886 0.691768 O\n0.983844 0.925119 0.606680 O\n0.516156 0.074881 0.106680 O\n0.483844 0.574881 0.393320 O\n0.016156 0.425119 0.893320 O\n",
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"formula_full": "Zn4 P12 C24 N8 O48",
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{
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"structure_string": "Ba1 Te1\n1.0\n4.262466 0.000000 0.000000\n0.000000 4.262466 0.000000\n0.000000 0.000000 4.262466\nBa Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Te\n",
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{
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