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{
"id": "mp-540517",
"created_at": "2022-09-04T14:42:46.464720Z",
"structure_string": "Li2 Mn10 P16 O56\n1.0\n9.352475 0.000000 0.000000\n-4.629461 -9.957619 0.000000\n-3.735986 0.789391 -12.031980\nLi Mn P O\n2 10 16 56\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.099297 0.715874 0.114482 Mn\n0.846589 0.017534 0.238752 Mn\n0.491629 0.750883 0.070070 Mn\n0.508371 0.249117 0.929930 Mn\n0.153411 0.982466 0.761248 Mn\n0.900703 0.284126 0.885518 Mn\n0.108709 0.713425 0.611752 Mn\n0.504152 0.760618 0.571658 Mn\n0.495848 0.239382 0.428342 Mn\n0.891291 0.286575 0.388248 Mn\n0.553134 0.199416 0.187851 P\n0.184395 0.457675 0.097017 P\n0.805088 0.706744 0.211663 P\n0.299182 0.952293 0.039451 P\n0.700818 0.047707 0.960549 P\n0.194912 0.293256 0.788337 P\n0.815605 0.542325 0.902983 P\n0.446866 0.800584 0.812149 P\n0.552384 0.195254 0.690116 P\n0.194804 0.459133 0.595563 P\n0.820818 0.702775 0.704583 P\n0.304842 0.955724 0.546381 P\n0.695158 0.044276 0.453619 P\n0.179182 0.297225 0.295417 P\n0.805196 0.540867 0.404437 P\n0.447616 0.804746 0.309884 P\n0.078012 0.156077 0.242786 O\n0.262066 0.401861 0.212516 O\n0.539465 0.795231 0.229843 O\n0.102167 0.540106 0.124518 O\n0.730712 0.209847 0.241570 O\n0.145074 0.908611 0.077091 O\n0.456785 0.044811 0.138662 O\n0.924193 0.659391 0.189846 O\n0.056386 0.326245 0.028813 O\n0.330952 0.537439 0.054324 O\n0.322013 0.820360 0.031912 O\n0.657094 0.679421 0.104531 O\n0.535151 0.285204 0.088927 O\n0.696314 0.969839 0.065638 O\n0.303686 0.030161 0.934362 O\n0.464849 0.714796 0.911073 O\n0.342906 0.320579 0.895469 O\n0.677987 0.179640 0.968088 O\n0.669048 0.462561 0.945676 O\n0.943614 0.673755 0.971187 O\n0.075807 0.340609 0.810154 O\n0.543215 0.955189 0.861338 O\n0.854926 0.091389 0.922909 O\n0.269288 0.790153 0.758430 O\n0.121451 0.153329 0.734768 O\n0.897833 0.459894 0.875482 O\n0.460535 0.204769 0.770157 O\n0.278496 0.401153 0.704494 O\n0.737934 0.598139 0.787484 O\n0.523579 0.776223 0.728958 O\n0.123707 0.546448 0.632863 O\n0.731875 0.223846 0.743391 O\n0.151532 0.914318 0.591097 O\n0.921988 0.843923 0.757214 O\n0.465131 0.036824 0.647665 O\n0.049026 0.329927 0.530281 O\n0.926712 0.641967 0.673995 O\n0.308436 0.813627 0.538906 O\n0.330921 0.537929 0.543784 O\n0.670102 0.685551 0.603310 O\n0.520816 0.272659 0.586728 O\n0.688351 0.965801 0.554732 O\n0.311649 0.034199 0.445268 O\n0.479184 0.727341 0.413272 O\n0.329898 0.314449 0.396690 O\n0.669079 0.462071 0.456216 O\n0.691564 0.186373 0.461094 O\n0.073288 0.358033 0.326005 O\n0.950974 0.670073 0.469719 O\n0.534869 0.963176 0.352335 O\n0.848468 0.085682 0.408903 O\n0.268125 0.776154 0.256609 O\n0.876293 0.453552 0.367137 O\n0.476421 0.223777 0.271042 O\n0.721504 0.598847 0.295506 O\n0.878549 0.846671 0.265232 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.896905138660565,
"density_atomic": 0.07496527242022265,
"volume": 1120.5188387648698,
"volume_molar": 8.033240680087847,
"formula_full": "Li2 Mn10 P16 O56",
"formula_reduced": "LiMn5(P2O7)4",
"formula_anonymous": "AB5C8D28",
"energy": -666.21014402,
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"energy_uncorrected": -611.05814402,
"band_gap": 0.0009,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.608000Z",
"spacegroup": 2
},
{
"id": "mp-757259",
"created_at": "2022-09-04T14:42:45.797402Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.970377 0.000000 0.000000\n0.000000 8.837855 0.000000\n0.000000 8.612124 15.392553\nLi Mn P O\n12 12 12 48\ndirect\n0.991966 0.271698 0.935601 Li\n0.015462 0.637272 0.586584 Li\n0.867121 0.004299 0.246298 Li\n0.367121 0.995701 0.253702 Li\n0.515462 0.362728 0.913416 Li\n0.491966 0.728302 0.564399 Li\n0.508034 0.271698 0.435601 Li\n0.484538 0.637272 0.086584 Li\n0.632879 0.004299 0.746298 Li\n0.132879 0.995701 0.753702 Li\n0.984538 0.362728 0.413416 Li\n0.008034 0.728302 0.064399 Li\n0.664793 0.652263 0.404846 Mn\n0.823086 0.314861 0.763028 Mn\n0.664571 0.016868 0.081261 Mn\n0.164571 0.983132 0.418739 Mn\n0.323086 0.685139 0.736972 Mn\n0.164793 0.347737 0.095154 Mn\n0.835207 0.652263 0.904846 Mn\n0.676914 0.314861 0.263028 Mn\n0.835429 0.016868 0.581261 Mn\n0.335429 0.983132 0.918739 Mn\n0.176914 0.685139 0.236972 Mn\n0.335207 0.347737 0.595154 Mn\n0.258007 0.638832 0.412642 P\n0.221763 0.313446 0.772290 P\n0.264885 0.036157 0.071825 P\n0.764885 0.963843 0.428175 P\n0.721763 0.686554 0.727710 P\n0.758007 0.361168 0.087358 P\n0.241993 0.638832 0.912642 P\n0.278237 0.313446 0.272290 P\n0.235115 0.036157 0.571825 P\n0.735115 0.963843 0.928175 P\n0.778237 0.686554 0.227710 P\n0.741993 0.361168 0.587358 P\n0.573360 0.441085 0.596221 O\n0.880912 0.414737 0.631645 O\n0.782282 0.091812 0.961952 O\n0.054760 0.263891 0.825318 O\n0.367786 0.254173 0.839060 O\n0.767523 0.786200 0.280313 O\n0.215694 0.577168 0.509416 O\n0.286020 0.930384 0.172384 O\n0.433520 0.130997 0.030988 O\n0.226213 0.509782 0.704680 O\n0.272354 0.841387 0.364307 O\n0.126107 0.175827 0.046660 O\n0.626107 0.824173 0.453340 O\n0.772354 0.158613 0.135693 O\n0.726213 0.490218 0.795320 O\n0.933520 0.869003 0.469012 O\n0.786020 0.069616 0.327616 O\n0.715694 0.422832 0.990584 O\n0.867786 0.745827 0.660940 O\n0.267523 0.213800 0.219687 O\n0.554760 0.736109 0.674682 O\n0.282282 0.908188 0.538048 O\n0.380912 0.585263 0.868355 O\n0.073360 0.558915 0.903779 O\n0.926640 0.441085 0.096221 O\n0.619088 0.414737 0.131645 O\n0.717718 0.091812 0.461952 O\n0.445240 0.263891 0.325318 O\n0.732477 0.786200 0.780313 O\n0.132214 0.254173 0.339060 O\n0.284306 0.577168 0.009416 O\n0.213980 0.930384 0.672384 O\n0.066480 0.130997 0.530988 O\n0.273787 0.509782 0.204680 O\n0.227646 0.841387 0.864307 O\n0.373893 0.175827 0.546660 O\n0.873893 0.824173 0.953340 O\n0.727646 0.158613 0.635693 O\n0.773787 0.490218 0.295320 O\n0.566480 0.869003 0.969012 O\n0.713980 0.069616 0.827616 O\n0.784306 0.422832 0.490584 O\n0.232477 0.213800 0.719687 O\n0.632214 0.745827 0.160940 O\n0.945240 0.736109 0.174682 O\n0.217718 0.908188 0.038048 O\n0.119088 0.585263 0.368355 O\n0.426640 0.558915 0.403779 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.882568256726972,
"density_atomic": 0.07747166546288678,
"volume": 1084.2673834118186,
"volume_molar": 7.7733461956938825,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -651.9921919999999,
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"energy_uncorrected": -599.000192,
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"updated_at": "2021-11-28T01:35:52.168000Z",
"spacegroup": 14
},
{
"id": "mp-1238169",
"created_at": "2022-09-04T14:46:36.720539Z",
"structure_string": "Hg12 H16 I8 O48\n1.0\n13.888129 0.000000 0.000000\n0.000000 9.306275 0.000000\n0.000000 0.361493 10.052543\nHg H I O\n12 16 8 48\ndirect\n0.082022 0.036631 0.643597 Hg\n0.582022 0.963369 0.856403 Hg\n0.917978 0.963369 0.356403 Hg\n0.417978 0.036631 0.143597 Hg\n0.471758 0.205413 0.485366 Hg\n0.971758 0.794587 0.014634 Hg\n0.528242 0.794587 0.514634 Hg\n0.028242 0.205413 0.985366 Hg\n0.406557 0.652428 0.935108 Hg\n0.906557 0.347572 0.564892 Hg\n0.593443 0.347572 0.064892 Hg\n0.093443 0.652428 0.435108 Hg\n0.745548 0.907245 0.500883 H\n0.245548 0.092755 0.999117 H\n0.254452 0.092755 0.499117 H\n0.754452 0.907245 0.000883 H\n0.343368 0.211762 0.817116 H\n0.843368 0.788238 0.682884 H\n0.656632 0.788238 0.182884 H\n0.156632 0.211762 0.317116 H\n0.278242 0.642342 0.498189 H\n0.778242 0.357658 0.001811 H\n0.721758 0.357658 0.501811 H\n0.221758 0.642342 0.998189 H\n0.161576 0.843900 0.957979 H\n0.661576 0.156100 0.542021 H\n0.838424 0.156100 0.042021 H\n0.338424 0.843900 0.457979 H\n0.840307 0.033463 0.794610 I\n0.340307 0.966537 0.705390 I\n0.159693 0.966537 0.205390 I\n0.659693 0.033463 0.294610 I\n0.119609 0.516348 0.778654 I\n0.619609 0.483652 0.721346 I\n0.880391 0.483652 0.221346 I\n0.380391 0.516348 0.278654 I\n0.468880 0.040158 0.656379 O\n0.968880 0.959842 0.843621 O\n0.531120 0.959842 0.343621 O\n0.031120 0.040158 0.156379 O\n0.306969 0.113922 0.562976 O\n0.806969 0.886078 0.937024 O\n0.693031 0.886078 0.437024 O\n0.193031 0.113922 0.062976 O\n0.699784 0.079258 0.786216 O\n0.199784 0.920742 0.713784 O\n0.300216 0.920742 0.213784 O\n0.800216 0.079258 0.286216 O\n0.950644 0.128338 0.596991 O\n0.450644 0.871662 0.903009 O\n0.049356 0.871662 0.403009 O\n0.549356 0.128338 0.096991 O\n0.319635 0.116038 0.845013 O\n0.819635 0.883962 0.654987 O\n0.680365 0.883962 0.154987 O\n0.180365 0.116038 0.345013 O\n0.857942 0.194666 0.953796 O\n0.357942 0.805334 0.546204 O\n0.142058 0.805334 0.046204 O\n0.642058 0.194666 0.453796 O\n0.118799 0.323569 0.832195 O\n0.618799 0.676431 0.667805 O\n0.881201 0.676431 0.167805 O\n0.381201 0.323569 0.332195 O\n0.042234 0.503218 0.627088 O\n0.542234 0.496782 0.872912 O\n0.957766 0.496782 0.372912 O\n0.457766 0.503218 0.127088 O\n0.285379 0.398250 0.635019 O\n0.785379 0.601750 0.864981 O\n0.714621 0.601750 0.364981 O\n0.214621 0.398250 0.135019 O\n0.032161 0.590786 0.889159 O\n0.532161 0.409214 0.610841 O\n0.967839 0.409214 0.110841 O\n0.467839 0.590786 0.389159 O\n0.254759 0.579225 0.935641 O\n0.754759 0.420775 0.564359 O\n0.745241 0.420775 0.064359 O\n0.245241 0.579225 0.435641 O\n0.149977 0.409299 0.219201 O\n0.649977 0.590701 0.280799 O\n0.850023 0.590701 0.780799 O\n0.350023 0.409299 0.719201 O\n",
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"elements": [
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"H",
"I",
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],
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"density": 5.376077844899195,
"density_atomic": 0.0646522618199409,
"volume": 1299.2584889596487,
"volume_molar": 9.314663695404656,
"formula_full": "Hg12 H16 I8 O48",
"formula_reduced": "Hg3H4(IO6)2",
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"energy": -371.91961184,
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"updated_at": "2021-11-28T01:37:41.476000Z",
"spacegroup": 14
},
{
"id": "mp-1246067",
"created_at": "2022-09-04T14:46:24.968985Z",
"structure_string": "Ba12 Os24 N48\n1.0\n11.191836 -0.000000 0.000000\n-0.000000 11.191836 0.000000\n0.000000 0.000000 11.191836\nBa Os N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n-0.000000 -0.000000 0.000000 Ba\n0.136701 0.863299 0.363299 Ba\n0.863299 0.363299 0.136701 Ba\n0.363299 0.136701 0.863299 Ba\n0.636701 0.636701 0.636701 Ba\n0.863299 0.136701 0.636701 Ba\n0.136701 0.636701 0.863299 Ba\n0.636701 0.863299 0.136701 Ba\n0.363299 0.363299 0.363299 Ba\n0.401891 0.684748 0.346803 Os\n0.598109 0.184748 0.153197 Os\n0.098109 0.315252 0.846803 Os\n0.901891 0.815252 0.653197 Os\n0.346803 0.401891 0.684748 Os\n0.153197 0.598109 0.184748 Os\n0.846803 0.098109 0.315252 Os\n0.653197 0.901891 0.815252 Os\n0.684748 0.346803 0.401891 Os\n0.184748 0.153197 0.598109 Os\n0.315252 0.846803 0.098109 Os\n0.815252 0.653197 0.901891 Os\n0.598109 0.315252 0.653197 Os\n0.401891 0.815252 0.846803 Os\n0.901891 0.684748 0.153197 Os\n0.098109 0.184748 0.346803 Os\n0.653197 0.598109 0.315252 Os\n0.846803 0.401891 0.815252 Os\n0.153197 0.901891 0.684748 Os\n0.346803 0.098109 0.184748 Os\n0.315252 0.653197 0.598109 Os\n0.815252 0.846803 0.401891 Os\n0.684748 0.153197 0.901891 Os\n0.184748 0.346803 0.098109 Os\n0.385024 0.817008 0.253293 N\n0.614976 0.317008 0.246707 N\n0.114976 0.182992 0.753293 N\n0.885024 0.682992 0.746707 N\n0.253293 0.385024 0.817008 N\n0.246707 0.614976 0.317008 N\n0.753293 0.114976 0.182992 N\n0.746707 0.885024 0.682992 N\n0.817008 0.253293 0.385024 N\n0.317008 0.246707 0.614976 N\n0.182992 0.753293 0.114976 N\n0.682992 0.746707 0.885024 N\n0.614976 0.182992 0.746707 N\n0.385024 0.682992 0.753293 N\n0.885024 0.817008 0.246707 N\n0.114976 0.317008 0.253293 N\n0.746707 0.614976 0.182992 N\n0.753293 0.385024 0.682992 N\n0.246707 0.885024 0.817008 N\n0.253293 0.114976 0.317008 N\n0.182992 0.746707 0.614976 N\n0.682992 0.753293 0.385024 N\n0.817008 0.246707 0.885024 N\n0.317008 0.253293 0.114976 N\n0.442933 0.725876 0.509610 N\n0.557067 0.225876 0.990390 N\n0.057067 0.274124 0.009610 N\n0.942933 0.774124 0.490390 N\n0.509610 0.442933 0.725876 N\n0.990390 0.557067 0.225876 N\n0.009610 0.057067 0.274124 N\n0.490390 0.942933 0.774124 N\n0.725876 0.509610 0.442933 N\n0.225876 0.990390 0.557067 N\n0.274124 0.009610 0.057067 N\n0.774124 0.490390 0.942933 N\n0.557067 0.274124 0.490390 N\n0.442933 0.774124 0.009610 N\n0.942933 0.725876 0.990390 N\n0.057067 0.225876 0.509610 N\n0.490390 0.557067 0.274124 N\n0.009610 0.442933 0.774124 N\n0.990390 0.942933 0.725876 N\n0.509610 0.057067 0.225876 N\n0.274124 0.490390 0.557067 N\n0.774124 0.009610 0.442933 N\n0.725876 0.990390 0.942933 N\n0.225876 0.509610 0.057067 N\n",
"nsites": 84,
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"elements": [
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"Os",
"N"
],
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"density": 8.156377527934536,
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"volume": 1401.8579624459678,
"volume_molar": 10.050221399257634,
"formula_full": "Ba12 Os24 N48",
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"energy": -703.17815859,
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"spacegroup": 205
},
{
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{
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{
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"structure_string": "Na8 Te4 H40 O32\n1.0\n3.755809 6.770373 0.000000\n-3.755809 6.770373 0.000000\n0.000000 2.272301 17.596394\nNa Te H O\n8 4 40 32\ndirect\n0.528718 0.568476 0.074723 Na\n0.431524 0.471282 0.425277 Na\n0.471282 0.431524 0.925277 Na\n0.568476 0.528718 0.574723 Na\n0.470452 0.529548 0.250000 Na\n0.529548 0.470452 0.750000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.822721 0.862567 0.174339 Te\n0.137433 0.177279 0.325661 Te\n0.177279 0.137433 0.825661 Te\n0.862567 0.822721 0.674339 Te\n0.225298 0.472026 0.144699 H\n0.527974 0.774702 0.355301 H\n0.774702 0.527974 0.855301 H\n0.472026 0.225298 0.644699 H\n0.437116 0.258494 0.144329 H\n0.741506 0.562884 0.355671 H\n0.562884 0.741506 0.855671 H\n0.258494 0.437116 0.644329 H\n0.569125 0.837431 0.960874 H\n0.162569 0.430875 0.539126 H\n0.430875 0.162569 0.039126 H\n0.837431 0.569125 0.460874 H\n0.645672 0.848602 0.039030 H\n0.151398 0.354328 0.460970 H\n0.354328 0.151398 0.960970 H\n0.848602 0.645672 0.539030 H\n0.871296 0.442702 0.160887 H\n0.557298 0.128704 0.339113 H\n0.128704 0.557298 0.839113 H\n0.442702 0.871296 0.660887 H\n0.853547 0.244349 0.158657 H\n0.755651 0.146453 0.341343 H\n0.146453 0.755651 0.841343 H\n0.244349 0.853547 0.658657 H\n0.169422 0.828511 0.954602 H\n0.171489 0.830578 0.545398 H\n0.830578 0.171489 0.045398 H\n0.828511 0.169422 0.454602 H\n0.130156 0.788089 0.041021 H\n0.211911 0.869844 0.458979 H\n0.869844 0.211911 0.958979 H\n0.788089 0.130156 0.541021 H\n0.204011 0.904678 0.146049 H\n0.095322 0.795989 0.353951 H\n0.795989 0.095322 0.853951 H\n0.904678 0.204011 0.646049 H\n0.409704 0.906865 0.154003 H\n0.093135 0.590296 0.345997 H\n0.590296 0.093135 0.845998 H\n0.906865 0.409704 0.654003 H\n0.952554 0.993911 0.120059 O\n0.006089 0.047446 0.379941 O\n0.047446 0.006089 0.879941 O\n0.993911 0.952554 0.620059 O\n0.579690 0.993440 0.121020 O\n0.006560 0.420310 0.378980 O\n0.420310 0.006560 0.878980 O\n0.993440 0.579690 0.621020 O\n0.968646 0.608999 0.129695 O\n0.391001 0.031354 0.370305 O\n0.031354 0.391001 0.870305 O\n0.608999 0.968646 0.629695 O\n0.778411 0.389328 0.171118 O\n0.610672 0.221589 0.328882 O\n0.221589 0.610672 0.828882 O\n0.389328 0.778411 0.671118 O\n0.223742 0.720526 0.997206 O\n0.279474 0.776258 0.502794 O\n0.776258 0.279474 0.002794 O\n0.720526 0.223742 0.497206 O\n0.343846 0.825257 0.165199 O\n0.174743 0.656154 0.334801 O\n0.656154 0.174743 0.834801 O\n0.825257 0.343846 0.665199 O\n0.373797 0.404747 0.153270 O\n0.595253 0.626203 0.346730 O\n0.626203 0.595253 0.846730 O\n0.404747 0.373797 0.653270 O\n0.664483 0.753705 0.000709 O\n0.246295 0.335517 0.499291 O\n0.335517 0.246295 0.999291 O\n0.753705 0.664483 0.500709 O\n",
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{
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"structure_string": "H32 Ru4 C20 N4 Cl12 O12\n1.0\n9.998660 0.000000 0.000000\n0.000000 11.766379 0.000000\n0.000000 5.735877 10.305328\nH Ru C N Cl O\n32 4 20 4 12 12\ndirect\n0.656350 0.477433 0.538903 H\n0.386634 0.499226 0.325566 H\n0.269300 0.738686 0.621669 H\n0.613366 0.500774 0.674434 H\n0.572919 0.344243 0.349674 H\n0.724905 0.421821 0.360084 H\n0.927081 0.344243 0.849674 H\n0.393558 0.659276 0.308177 H\n0.427081 0.655757 0.650326 H\n0.653978 0.352150 0.156945 H\n0.153978 0.647850 0.343055 H\n0.730700 0.261314 0.378331 H\n0.156350 0.522567 0.961097 H\n0.846022 0.352150 0.656945 H\n0.224905 0.578179 0.139916 H\n0.149060 0.496963 0.360474 H\n0.346022 0.647850 0.843055 H\n0.843650 0.477433 0.038903 H\n0.775095 0.421821 0.860084 H\n0.275095 0.578179 0.639916 H\n0.106442 0.659276 0.808177 H\n0.886634 0.500774 0.174434 H\n0.072919 0.655757 0.150326 H\n0.343650 0.522567 0.461097 H\n0.893558 0.340724 0.191823 H\n0.649060 0.503037 0.139526 H\n0.769300 0.261314 0.878331 H\n0.850940 0.503037 0.639526 H\n0.113366 0.499226 0.825566 H\n0.350940 0.496963 0.860474 H\n0.230700 0.738686 0.121669 H\n0.606442 0.340724 0.691823 H\n0.373722 0.171633 0.137804 Ru\n0.626278 0.828367 0.862196 Ru\n0.126278 0.171633 0.637804 Ru\n0.873722 0.828367 0.362196 Ru\n0.879895 0.985923 0.368910 C\n0.365552 0.086606 0.321421 C\n0.813816 0.813586 0.879985 C\n0.865552 0.913394 0.178579 C\n0.158569 0.565576 0.855265 C\n0.634448 0.913394 0.678579 C\n0.680456 0.355931 0.329392 C\n0.620105 0.985923 0.868910 C\n0.319544 0.644069 0.670608 C\n0.658569 0.434424 0.644735 C\n0.186184 0.186414 0.120015 C\n0.686184 0.813586 0.379985 C\n0.379895 0.014077 0.131090 C\n0.313816 0.186414 0.620015 C\n0.819544 0.355931 0.829392 C\n0.841431 0.434424 0.144735 C\n0.120105 0.014077 0.631090 C\n0.341431 0.565576 0.355265 C\n0.180456 0.644069 0.170608 C\n0.134448 0.086606 0.821421 C\n0.301166 0.586319 0.813555 N\n0.801166 0.413681 0.686445 N\n0.198834 0.586319 0.313555 N\n0.698834 0.413681 0.186445 N\n0.380399 0.838012 0.846577 Cl\n0.121339 0.380282 0.634932 Cl\n0.619601 0.161988 0.153423 Cl\n0.878661 0.619718 0.365068 Cl\n0.109388 0.288838 0.400897 Cl\n0.119601 0.838012 0.346577 Cl\n0.890612 0.711162 0.599103 Cl\n0.880399 0.161988 0.653423 Cl\n0.378661 0.380282 0.134932 Cl\n0.609388 0.711162 0.099103 Cl\n0.621339 0.619718 0.865068 Cl\n0.390612 0.288838 0.900897 Cl\n0.928468 0.801104 0.892912 O\n0.613085 0.080455 0.875206 O\n0.862440 0.964100 0.066634 O\n0.137560 0.035900 0.933366 O\n0.637560 0.964100 0.566634 O\n0.386915 0.919545 0.124794 O\n0.362440 0.035900 0.433366 O\n0.886915 0.080455 0.375206 O\n0.428468 0.198896 0.607088 O\n0.571532 0.801104 0.392912 O\n0.113085 0.919545 0.624794 O\n0.071532 0.198896 0.107088 O\n",
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]
}