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{
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{
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"created_at": "2022-09-04T14:43:22.495089Z",
"structure_string": "Ca22 Cr14 O56\n1.0\n13.206346 -5.427560 0.000000\n13.206346 5.427560 0.000000\n10.975721 0.000000 9.132335\nCa Cr O\n22 14 56\ndirect\n0.920226 0.920226 0.920226 Ca\n0.726564 0.726564 0.726564 Ca\n0.787129 0.380687 0.805059 Ca\n0.380687 0.805059 0.787129 Ca\n0.805059 0.787129 0.380687 Ca\n0.665483 0.294548 0.694371 Ca\n0.287129 0.305059 0.880687 Ca\n0.294548 0.694371 0.665483 Ca\n0.694371 0.665483 0.294548 Ca\n0.079985 0.630710 0.660873 Ca\n0.880687 0.287129 0.305059 Ca\n0.660873 0.079985 0.630710 Ca\n0.305059 0.880687 0.287129 Ca\n0.165483 0.194371 0.794548 Ca\n0.630710 0.660873 0.079985 Ca\n0.420226 0.420226 0.420226 Ca\n0.794548 0.165483 0.194371 Ca\n0.194371 0.794548 0.165483 Ca\n0.160873 0.130710 0.579985 Ca\n0.130710 0.579985 0.160873 Ca\n0.579985 0.160873 0.130710 Ca\n0.226564 0.226564 0.226564 Ca\n0.993699 0.993699 0.993699 Cr\n0.993091 0.554326 0.028390 Cr\n0.554326 0.028390 0.993091 Cr\n0.028390 0.993091 0.554326 Cr\n0.910301 0.408471 0.955169 Cr\n0.408471 0.955169 0.910301 Cr\n0.955169 0.910301 0.408471 Cr\n0.493699 0.493699 0.493699 Cr\n0.054326 0.493091 0.528390 Cr\n0.528390 0.054326 0.493091 Cr\n0.493091 0.528390 0.054326 Cr\n0.908471 0.410301 0.455169 Cr\n0.455169 0.908471 0.410301 Cr\n0.410301 0.455169 0.908471 Cr\n0.039761 0.039761 0.039761 O\n0.971384 0.825050 0.125170 O\n0.825050 0.125170 0.971384 O\n0.125170 0.971384 0.825050 O\n0.979661 0.663256 0.058622 O\n0.663256 0.058622 0.979661 O\n0.058622 0.979661 0.663256 O\n0.595296 0.846231 0.088502 O\n0.365678 0.106006 0.087235 O\n0.087235 0.365678 0.106006 O\n0.815801 0.570666 0.127847 O\n0.570666 0.127847 0.815801 O\n0.088502 0.595296 0.846231 O\n0.127847 0.815801 0.570666 O\n0.846231 0.088502 0.595296 O\n0.338825 0.891121 0.094722 O\n0.800925 0.368595 0.138272 O\n0.094722 0.338825 0.891121 O\n0.106006 0.087235 0.365678 O\n0.847733 0.596402 0.864410 O\n0.596402 0.864410 0.847733 O\n0.368595 0.138272 0.800925 O\n0.892814 0.336150 0.912780 O\n0.336150 0.912780 0.892814 O\n0.864410 0.847733 0.596402 O\n0.891121 0.094722 0.338825 O\n0.138272 0.800925 0.368595 O\n0.912780 0.892814 0.336150 O\n0.539761 0.539761 0.539761 O\n0.325050 0.471384 0.625170 O\n0.625170 0.325050 0.471384 O\n0.471384 0.625170 0.325050 O\n0.163256 0.479661 0.558622 O\n0.558622 0.163256 0.479661 O\n0.479661 0.558622 0.163256 O\n0.346231 0.095296 0.588502 O\n0.070666 0.315801 0.627847 O\n0.606006 0.865678 0.587235 O\n0.865678 0.587235 0.606006 O\n0.095296 0.588502 0.346231 O\n0.627847 0.070666 0.315801 O\n0.588502 0.346231 0.095296 O\n0.315801 0.627847 0.070666 O\n0.391121 0.838825 0.594722 O\n0.868595 0.300925 0.638272 O\n0.838825 0.594722 0.391121 O\n0.587235 0.606006 0.865678 O\n0.096402 0.347733 0.364410 O\n0.364410 0.096402 0.347733 O\n0.638272 0.868595 0.300925 O\n0.836150 0.392814 0.412780 O\n0.412780 0.836150 0.392814 O\n0.347733 0.364410 0.096402 O\n0.594722 0.391121 0.838825 O\n0.300925 0.638272 0.868595 O\n0.392814 0.412780 0.836150 O\n",
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{
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"structure_string": "Yb22 Sn4 Bi16\n1.0\n-6.093037 6.093037 8.816399\n6.093037 -6.093037 8.816399\n6.093037 6.093037 -8.816399\nYb Sn Bi\n22 4 16\ndirect\n0.667470 0.667470 0.000000 Yb\n0.332530 0.332530 0.000000 Yb\n0.602274 0.937725 0.335450 Yb\n0.602274 0.266824 0.664550 Yb\n0.937725 0.602274 0.335450 Yb\n0.266824 0.602274 0.664550 Yb\n0.397726 0.062275 0.664550 Yb\n0.397726 0.733176 0.335450 Yb\n0.062275 0.397726 0.664550 Yb\n0.733176 0.397726 0.335450 Yb\n0.810481 0.062011 0.251530 Yb\n0.810481 0.558951 0.748470 Yb\n0.062011 0.810481 0.251530 Yb\n0.558951 0.810481 0.748470 Yb\n0.189519 0.937989 0.748470 Yb\n0.189519 0.441049 0.251530 Yb\n0.937989 0.189519 0.748470 Yb\n0.441049 0.189519 0.251530 Yb\n0.827461 0.827461 0.654922 Yb\n0.172539 0.172539 0.345078 Yb\n0.827461 0.172539 0.000000 Yb\n0.172539 0.827461 0.000000 Yb\n0.623712 0.623712 0.247423 Sn\n0.376288 0.376288 0.752577 Sn\n0.623712 0.376288 0.000000 Sn\n0.376288 0.623712 0.000000 Sn\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.649376 0.000000 0.649376 Bi\n0.350624 0.000000 0.350624 Bi\n0.000000 0.350624 0.350624 Bi\n0.000000 0.649376 0.649376 Bi\n0.875755 0.875755 0.000000 Bi\n0.124245 0.124245 0.000000 Bi\n0.875242 0.875242 0.408082 Bi\n0.467160 0.467160 0.591918 Bi\n0.875242 0.467160 0.000000 Bi\n0.467160 0.875242 0.000000 Bi\n0.124758 0.124758 0.591918 Bi\n0.532840 0.532840 0.408082 Bi\n0.124758 0.532840 0.000000 Bi\n0.532840 0.124758 0.000000 Bi\n",
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{
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"structure_string": "Cu4 H52 C12 S14 N24 O10\n1.0\n11.201073 0.000000 0.000000\n4.540317 10.504296 0.000000\n2.913223 4.494848 11.128183\nCu H C S N O\n4 52 12 14 24 10\ndirect\n0.364163 0.095545 0.252585 Cu\n0.619129 0.218077 0.400444 Cu\n0.380871 0.781923 0.599556 Cu\n0.635837 0.904455 0.747415 Cu\n0.125261 0.022812 0.334614 H\n0.305451 0.117386 0.034599 H\n0.998379 0.359504 0.930663 H\n0.119873 0.334073 0.505670 H\n0.177541 0.403071 0.355369 H\n0.255756 0.147243 0.642706 H\n0.231300 0.555544 0.172411 H\n0.193673 0.182685 0.926020 H\n0.103824 0.537184 0.721213 H\n0.045996 0.593767 0.943791 H\n0.377366 0.322721 0.057613 H\n0.061259 0.900648 0.345435 H\n0.404993 0.049005 0.591729 H\n0.244046 0.329263 0.712276 H\n0.189122 0.673948 0.398236 H\n0.370943 0.443674 0.189945 H\n0.162932 0.667470 0.698591 H\n0.289311 0.894505 0.085254 H\n0.350823 0.716574 0.148225 H\n0.057915 0.990147 0.870227 H\n0.411568 0.303462 0.676840 H\n0.357814 0.623814 0.415026 H\n0.125425 0.849114 0.997255 H\n0.544622 0.597998 0.082095 H\n0.294396 0.654410 0.978351 H\n0.341566 0.648635 0.833351 H\n0.658434 0.351365 0.166649 H\n0.705604 0.345590 0.021649 H\n0.455378 0.402002 0.917905 H\n0.874575 0.150886 0.002745 H\n0.642186 0.376186 0.584974 H\n0.588432 0.696538 0.323160 H\n0.942085 0.009853 0.129773 H\n0.649177 0.283426 0.851775 H\n0.710689 0.105495 0.914746 H\n0.837068 0.332530 0.301409 H\n0.629057 0.556326 0.810055 H\n0.810878 0.326052 0.601764 H\n0.755954 0.670737 0.287724 H\n0.595007 0.950995 0.408271 H\n0.938741 0.099352 0.654565 H\n0.622634 0.677279 0.942387 H\n0.954004 0.406233 0.056209 H\n0.896176 0.462816 0.278787 H\n0.806327 0.817315 0.073980 H\n0.768700 0.444456 0.827589 H\n0.744244 0.852757 0.357294 H\n0.822459 0.596929 0.644631 H\n0.880127 0.665927 0.494330 H\n0.001621 0.640496 0.069337 H\n0.694549 0.882614 0.965401 H\n0.874739 0.977188 0.665386 H\n0.131501 0.256877 0.062389 C\n0.308934 0.227537 0.462235 C\n0.302904 0.488147 0.693073 C\n0.253687 0.826486 0.379661 C\n0.196864 0.823630 0.836077 C\n0.459448 0.805519 0.000568 C\n0.540552 0.194481 0.999432 C\n0.803136 0.176370 0.163923 C\n0.746313 0.173514 0.620339 C\n0.697096 0.511853 0.306927 C\n0.691066 0.772463 0.537765 C\n0.868499 0.743123 0.937611 C\n0.163769 0.252888 0.193749 S\n0.536136 0.046838 0.117732 S\n0.431525 0.208705 0.347445 S\n0.185391 0.892725 0.683069 S\n0.434912 0.539383 0.671905 S\n0.615818 0.132606 0.611822 S\n0.384182 0.867394 0.388178 S\n0.565088 0.460617 0.328095 S\n0.814609 0.107275 0.316931 S\n0.568475 0.791295 0.652555 S\n0.463864 0.953162 0.882268 S\n0.836231 0.747112 0.806251 S\n0.005036 0.715573 0.251863 S\n0.994964 0.284427 0.748137 S\n0.020223 0.347440 0.012157 N\n0.213572 0.173694 0.006834 N\n0.195694 0.331356 0.439487 N\n0.327361 0.138221 0.574606 N\n0.180506 0.566833 0.715113 N\n0.137409 0.923696 0.352300 N\n0.319926 0.366874 0.691324 N\n0.267803 0.697510 0.401137 N\n0.364635 0.806569 0.090565 N\n0.120456 0.891624 0.905955 N\n0.281875 0.698074 0.888128 N\n0.550218 0.683131 0.009248 N\n0.449782 0.316869 0.990752 N\n0.718125 0.301926 0.111872 N\n0.879544 0.108376 0.094045 N\n0.635365 0.193431 0.909435 N\n0.732197 0.302490 0.598863 N\n0.680074 0.633126 0.308676 N\n0.862591 0.076304 0.647700 N\n0.819494 0.433167 0.284887 N\n0.672639 0.861779 0.425394 N\n0.804306 0.668644 0.560513 N\n0.786428 0.826306 0.993166 N\n0.979777 0.652560 0.987843 N\n0.061148 0.587623 0.222450 O\n0.024565 0.679768 0.379108 O\n0.138185 0.224912 0.765028 O\n0.070772 0.815916 0.169250 O\n0.324411 0.539882 0.141446 O\n0.675589 0.460118 0.858554 O\n0.929228 0.184084 0.830750 O\n0.861815 0.775088 0.234972 O\n0.975435 0.320232 0.620892 O\n0.938852 0.412377 0.777550 O\n",
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{
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"structure_string": "Ba22 Os8 O48\n1.0\n-6.210189 6.210189 8.489802\n6.210189 -6.210189 8.489802\n6.210189 6.210189 -8.489802\nBa Os O\n22 8 48\ndirect\n0.130515 0.449357 0.265787 Ba\n0.225732 0.781963 0.028111 Ba\n0.199357 0.433570 0.818842 Ba\n0.947621 0.475732 0.943769 Ba\n0.524268 0.468037 0.471889 Ba\n0.135272 0.869485 0.318842 Ba\n0.514014 0.014014 0.500000 Ba\n0.985986 0.485986 0.500000 Ba\n0.764014 0.764014 0.000000 Ba\n0.614728 0.380515 0.181158 Ba\n0.802379 0.774268 0.556231 Ba\n0.619485 0.800643 0.234213 Ba\n0.183570 0.864728 0.734213 Ba\n0.996148 0.052379 0.528111 Ba\n0.750000 0.250000 0.500000 Ba\n0.753852 0.197621 0.971889 Ba\n0.550643 0.816430 0.681158 Ba\n0.218037 0.246148 0.443769 Ba\n0.235986 0.235986 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.566430 0.385272 0.765787 Ba\n0.531963 0.003852 0.056231 Ba\n0.375000 0.125000 0.750000 Os\n0.375000 0.625000 0.750000 Os\n0.875000 0.625000 0.750000 Os\n0.375000 0.625000 0.250000 Os\n0.875000 0.625000 0.250000 Os\n0.875000 0.125000 0.750000 Os\n0.375000 0.125000 0.250000 Os\n0.875000 0.125000 0.250000 Os\n0.761509 0.232427 0.245569 O\n0.974986 0.248986 0.746990 O\n0.202492 0.486326 0.089249 O\n0.236326 0.647077 0.783834 O\n0.265939 0.011509 0.029082 O\n0.751465 0.998474 0.023735 O\n0.988491 0.017573 0.254431 O\n0.973995 0.701357 0.463823 O\n0.218851 0.967648 0.601698 O\n0.484061 0.238491 0.470918 O\n0.977996 0.224986 0.225999 O\n0.397077 0.113243 0.910751 O\n0.384050 0.632847 0.101698 O\n0.032352 0.634050 0.251203 O\n0.986857 0.515939 0.754431 O\n0.998535 0.251526 0.476265 O\n0.772004 0.025014 0.274001 O\n0.367153 0.468851 0.751203 O\n0.489828 0.026005 0.727362 O\n0.248004 0.022004 0.246990 O\n0.767573 0.013143 0.529082 O\n0.382847 0.781149 0.748797 O\n0.763143 0.734061 0.745569 O\n0.501996 0.227996 0.253010 O\n0.513674 0.602923 0.716166 O\n0.365950 0.617153 0.398302 O\n0.886757 0.797508 0.283834 O\n0.451357 0.487534 0.227362 O\n0.775261 0.522270 0.523735 O\n0.998986 0.751996 0.774001 O\n0.982427 0.236857 0.970918 O\n0.751014 0.498004 0.725999 O\n0.001526 0.025261 0.752991 O\n0.775014 0.001014 0.753010 O\n0.272270 0.248535 0.247009 O\n0.748474 0.224739 0.747009 O\n0.776005 0.548643 0.036177 O\n0.974739 0.727730 0.976265 O\n0.260172 0.223995 0.772638 O\n0.298643 0.762466 0.272638 O\n0.352923 0.136757 0.589249 O\n0.547508 0.763674 0.410751 O\n0.717648 0.615950 0.248797 O\n0.531149 0.282352 0.898302 O\n0.477730 0.001465 0.252991 O\n0.237534 0.510172 0.536177 O\n0.863243 0.452492 0.216166 O\n0.512466 0.739828 0.963823 O\n",
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"elements": [
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"formula_full": "Ba22 Os8 O48",
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"updated_at": "2021-11-28T01:37:58.088000Z",
"spacegroup": 88
},
{
"id": "mp-6805",
"created_at": "2022-09-04T14:40:33.874294Z",
"structure_string": "K12 Ga8 P12 O48\n1.0\n8.552704 0.000000 0.000000\n0.000000 8.879042 0.000000\n0.000000 0.000000 17.247748\nK Ga P O\n12 8 12 48\ndirect\n0.595739 0.454762 0.644792 K\n0.095739 0.545238 0.355208 K\n0.095739 0.045238 0.144792 K\n0.595739 0.954762 0.855208 K\n0.123301 0.009088 0.900783 K\n0.623301 0.990912 0.099217 K\n0.623301 0.490912 0.400783 K\n0.123301 0.509088 0.599217 K\n0.403031 0.173107 0.509476 K\n0.903031 0.826893 0.490524 K\n0.903031 0.326893 0.009476 K\n0.403031 0.673107 0.990524 K\n0.939019 0.133414 0.668557 Ga\n0.439019 0.866586 0.331443 Ga\n0.439019 0.366586 0.168557 Ga\n0.939019 0.633414 0.831443 Ga\n0.427081 0.346747 0.840222 Ga\n0.927081 0.653253 0.159778 Ga\n0.927081 0.153253 0.340222 Ga\n0.427081 0.846747 0.659778 Ga\n0.287652 0.152302 0.713377 P\n0.787652 0.847698 0.286623 P\n0.787652 0.347698 0.213377 P\n0.287652 0.652302 0.786623 P\n0.796108 0.298869 0.813538 P\n0.296108 0.701131 0.186462 P\n0.296108 0.201131 0.313538 P\n0.796108 0.798869 0.686462 P\n0.865826 0.262861 0.502735 P\n0.365826 0.737139 0.497265 P\n0.365826 0.237139 0.002735 P\n0.865826 0.762861 0.997265 P\n0.695273 0.768300 0.972520 O\n0.195273 0.231700 0.027480 O\n0.195273 0.731700 0.472520 O\n0.695273 0.268300 0.527480 O\n0.891606 0.623668 0.056084 O\n0.391606 0.376332 0.943916 O\n0.391606 0.876332 0.556084 O\n0.891606 0.123668 0.443916 O\n0.929223 0.906491 0.033787 O\n0.429223 0.093509 0.966213 O\n0.429223 0.593509 0.533787 O\n0.929223 0.406491 0.466213 O\n0.976631 0.719002 0.926516 O\n0.476631 0.280998 0.073484 O\n0.476631 0.780998 0.426516 O\n0.976631 0.219002 0.573484 O\n0.810452 0.967121 0.659679 O\n0.310452 0.032879 0.340321 O\n0.310452 0.532879 0.159679 O\n0.129267 0.564626 0.795565 O\n0.810452 0.467121 0.840321 O\n0.356156 0.209611 0.227261 O\n0.356156 0.709611 0.272739 O\n0.856156 0.290389 0.727261 O\n0.616306 0.765581 0.691282 O\n0.116306 0.234419 0.308718 O\n0.116306 0.734419 0.191282 O\n0.616306 0.265581 0.808718 O\n0.875077 0.689535 0.632412 O\n0.375077 0.310465 0.367588 O\n0.375077 0.810465 0.132412 O\n0.875077 0.189535 0.867588 O\n0.285910 0.210109 0.799533 O\n0.785910 0.789891 0.200467 O\n0.785910 0.289891 0.299533 O\n0.285910 0.710109 0.700467 O\n0.420197 0.030142 0.709696 O\n0.920197 0.969858 0.290304 O\n0.920197 0.469858 0.209696 O\n0.420197 0.530142 0.790304 O\n0.313485 0.275507 0.654416 O\n0.813485 0.724493 0.345584 O\n0.813485 0.224493 0.154416 O\n0.313485 0.775507 0.845584 O\n0.129267 0.064626 0.704435 O\n0.629267 0.935374 0.295565 O\n0.629267 0.435374 0.204435 O\n0.856156 0.790389 0.772739 O\n",
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"elements": [
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],
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"formula_full": "K12 Ga8 P12 O48",
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},
{
"id": "mp-1194654",
"created_at": "2022-09-04T14:45:36.190897Z",
"structure_string": "Hg8 H32 C8 N4 Cl20\n1.0\n7.338830 0.000000 0.000000\n0.000000 10.724719 0.000000\n0.000000 7.056834 16.642274\nHg H C N Cl\n8 32 8 4 20\ndirect\n0.878247 0.500325 0.347735 Hg\n0.378247 0.499675 0.152265 Hg\n0.121753 0.499675 0.652265 Hg\n0.621753 0.500325 0.847735 Hg\n0.383078 0.656165 0.403142 Hg\n0.883078 0.343835 0.096858 Hg\n0.616922 0.343835 0.596858 Hg\n0.116922 0.656165 0.903142 Hg\n0.271732 0.067211 0.318226 H\n0.771732 0.932789 0.181774 H\n0.728268 0.932789 0.681774 H\n0.228268 0.067211 0.818226 H\n0.143618 0.206098 0.299503 H\n0.643618 0.793902 0.200497 H\n0.856382 0.793902 0.700497 H\n0.356382 0.206098 0.799503 H\n0.943670 0.057617 0.414847 H\n0.443670 0.942383 0.085153 H\n0.056330 0.942383 0.585153 H\n0.556330 0.057617 0.914847 H\n0.060247 0.919643 0.401950 H\n0.560247 0.080357 0.098050 H\n0.939753 0.080357 0.598050 H\n0.439753 0.919643 0.901950 H\n0.931132 0.039027 0.320873 H\n0.431132 0.960973 0.179127 H\n0.068868 0.960973 0.679127 H\n0.568868 0.039027 0.820873 H\n0.323054 0.044388 0.455559 H\n0.823054 0.955612 0.044441 H\n0.676946 0.955612 0.544441 H\n0.176946 0.044388 0.955559 H\n0.190415 0.196288 0.432125 H\n0.690415 0.803712 0.067875 H\n0.809585 0.803712 0.567875 H\n0.309585 0.196288 0.932125 H\n0.402080 0.201848 0.381390 H\n0.902080 0.798152 0.118610 H\n0.597920 0.798152 0.618610 H\n0.097920 0.201848 0.881390 H\n0.017530 0.025549 0.372748 C\n0.517530 0.974451 0.127252 C\n0.982470 0.974451 0.627252 C\n0.482470 0.025549 0.872748 C\n0.281685 0.140536 0.408110 C\n0.781685 0.859464 0.091890 C\n0.718315 0.859464 0.591890 C\n0.218315 0.140536 0.908110 C\n0.182702 0.112491 0.344216 N\n0.682702 0.887509 0.155784 N\n0.817298 0.887509 0.655784 N\n0.317298 0.112491 0.844216 N\n0.020887 0.718916 0.300702 Cl\n0.520887 0.281084 0.199298 Cl\n0.979113 0.281084 0.699298 Cl\n0.479113 0.718916 0.800702 Cl\n0.790068 0.279252 0.438814 Cl\n0.290068 0.720748 0.061186 Cl\n0.209932 0.720748 0.561186 Cl\n0.709932 0.279252 0.938814 Cl\n0.546954 0.597906 0.269445 Cl\n0.046954 0.402094 0.230555 Cl\n0.453046 0.402094 0.730555 Cl\n0.953046 0.597906 0.769445 Cl\n0.495198 0.881402 0.349701 Cl\n0.995198 0.118598 0.150299 Cl\n0.504802 0.118598 0.650299 Cl\n0.004802 0.881402 0.849701 Cl\n0.264298 0.438851 0.479092 Cl\n0.764298 0.561149 0.020908 Cl\n0.735702 0.561149 0.520908 Cl\n0.235702 0.438851 0.979092 Cl\n",
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],
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"density": 3.1669527195712885,
"density_atomic": 0.05496763843152235,
"volume": 1309.861621391944,
"volume_molar": 10.955793139089046,
"formula_full": "Hg8 H32 C8 N4 Cl20",
"formula_reduced": "Hg2H8C2NCl5",
"formula_anonymous": "AB2C2D5E8",
"energy": -300.03804532999993,
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"updated_at": "2021-11-28T01:37:11.795000Z",
"spacegroup": 14
}
]
}