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{
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"structure_string": "Ni4 H56 C12 N4 Cl12 O8\n1.0\n7.221429 0.000000 0.000000\n0.000000 8.287957 0.000000\n0.000000 0.000000 16.911592\nNi H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.426754 0.698718 0.958566 H\n0.125698 0.514914 0.134578 H\n0.374302 0.514914 0.134578 H\n0.250000 0.249683 0.128596 H\n0.098106 0.192717 0.483703 H\n0.874302 0.485086 0.865422 H\n0.422733 0.313654 0.284468 H\n0.625698 0.014914 0.365422 H\n0.086586 0.123436 0.232881 H\n0.577267 0.686346 0.715532 H\n0.540569 0.212160 0.690912 H\n0.625698 0.485086 0.865422 H\n0.959431 0.212160 0.690912 H\n0.913414 0.623436 0.267119 H\n0.125698 0.985086 0.634578 H\n0.901894 0.807283 0.516297 H\n0.926754 0.198718 0.541434 H\n0.040569 0.712160 0.809088 H\n0.098106 0.307283 0.983703 H\n0.750000 0.451744 0.774827 H\n0.422733 0.186346 0.784468 H\n0.922733 0.686346 0.715532 H\n0.573246 0.301282 0.041434 H\n0.250000 0.548256 0.225173 H\n0.750000 0.749683 0.371404 H\n0.250000 0.951744 0.725173 H\n0.577267 0.813654 0.215532 H\n0.874302 0.014914 0.365422 H\n0.426754 0.801282 0.458566 H\n0.077267 0.186346 0.784468 H\n0.750000 0.750317 0.871404 H\n0.586586 0.623436 0.267119 H\n0.073246 0.698718 0.958566 H\n0.750000 0.048256 0.274827 H\n0.040569 0.787840 0.309088 H\n0.401894 0.192717 0.483703 H\n0.413414 0.123436 0.232881 H\n0.922733 0.813654 0.215532 H\n0.598106 0.692717 0.016297 H\n0.086586 0.376564 0.732881 H\n0.913414 0.876564 0.767119 H\n0.250000 0.250317 0.628596 H\n0.459431 0.787840 0.309088 H\n0.901894 0.692717 0.016297 H\n0.413414 0.376564 0.732881 H\n0.926754 0.301282 0.041434 H\n0.459431 0.712160 0.809088 H\n0.077267 0.313654 0.284468 H\n0.959431 0.287840 0.190912 H\n0.401894 0.307283 0.983703 H\n0.374302 0.985086 0.634578 H\n0.573246 0.198718 0.541434 H\n0.540569 0.287840 0.190912 H\n0.586586 0.876564 0.767119 H\n0.073246 0.801282 0.458566 H\n0.598106 0.807283 0.516297 H\n0.079966 0.254414 0.226417 C\n0.579966 0.754414 0.273583 C\n0.250000 0.015595 0.668296 C\n0.420034 0.245586 0.726417 C\n0.920034 0.745586 0.773583 C\n0.579966 0.745586 0.773583 C\n0.750000 0.984405 0.331704 C\n0.750000 0.515595 0.831704 C\n0.420034 0.254414 0.226417 C\n0.250000 0.484405 0.168296 C\n0.920034 0.754414 0.273583 C\n0.079966 0.245586 0.726417 C\n0.250000 0.307010 0.183557 N\n0.250000 0.192990 0.683557 N\n0.750000 0.692990 0.816443 N\n0.750000 0.807010 0.316443 N\n0.750000 0.502191 0.084908 Cl\n0.750000 0.507176 0.594850 Cl\n0.250000 0.567924 0.593503 Cl\n0.250000 0.932076 0.093503 Cl\n0.750000 0.432076 0.406497 Cl\n0.250000 0.492824 0.405150 Cl\n0.250000 0.007176 0.905150 Cl\n0.750000 0.067924 0.906497 Cl\n0.250000 0.002191 0.415092 Cl\n0.750000 0.997809 0.584908 Cl\n0.750000 0.992824 0.094850 Cl\n0.250000 0.497809 0.915092 Cl\n0.458955 0.242805 0.026690 O\n0.458955 0.257195 0.526690 O\n0.541045 0.742805 0.473310 O\n0.041045 0.257195 0.526690 O\n0.958955 0.757195 0.973310 O\n0.041045 0.242805 0.026690 O\n0.541045 0.757195 0.973310 O\n0.958955 0.742805 0.473310 O\n",
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"density_atomic": 0.09484536356795625,
"volume": 1012.1738837683558,
"volume_molar": 6.349430835050956,
"formula_full": "Ni4 H56 C12 N4 Cl12 O8",
"formula_reduced": "NiH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -483.55723678,
"energy_per_atom": -5.037054549791667,
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"updated_at": "2021-11-28T01:34:49.585000Z",
"spacegroup": 62
},
{
"id": "mp-1214998",
"created_at": "2022-09-04T14:40:05.121381Z",
"structure_string": "Co2 H80 C20 Br4 N40 O20\n1.0\n0.000000 -7.271390 0.000000\n-9.798596 0.000000 1.064449\n0.122209 0.000000 -23.911388\nCo H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.626110 0.315359 0.948549 H\n0.373890 0.684641 0.051451 H\n0.126110 0.684641 0.551451 H\n0.873890 0.315359 0.448549 H\n0.635653 0.562350 0.927467 H\n0.364347 0.437650 0.072533 H\n0.135653 0.437650 0.572533 H\n0.864347 0.562350 0.427467 H\n0.692102 0.267282 0.852977 H\n0.307898 0.732718 0.147023 H\n0.192102 0.732718 0.647023 H\n0.807898 0.267282 0.352977 H\n0.436038 0.860844 0.833738 H\n0.563962 0.139156 0.166262 H\n0.936038 0.139156 0.666262 H\n0.063962 0.860844 0.333738 H\n0.547990 0.869108 0.743991 H\n0.452010 0.130892 0.256009 H\n0.047990 0.130892 0.756009 H\n0.952010 0.869108 0.243991 H\n0.844155 0.609488 0.500315 H\n0.155845 0.390512 0.499685 H\n0.344155 0.390512 0.999685 H\n0.655845 0.609488 0.000315 H\n0.986075 0.713141 0.758595 H\n0.013925 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C\n0.289075 0.841810 0.583536 C\n0.710924 0.158190 0.416464 C\n0.789076 0.158190 0.916464 C\n0.210924 0.841810 0.083536 C\n0.827108 0.887142 0.754559 C\n0.172892 0.112858 0.245441 C\n0.327108 0.112858 0.745441 C\n0.672892 0.887142 0.254559 C\n0.770796 0.485536 0.799629 Br\n0.229204 0.514464 0.200371 Br\n0.270796 0.514464 0.700371 Br\n0.729204 0.485536 0.299629 Br\n0.824367 0.936337 0.598219 N\n0.175633 0.063663 0.401781 N\n0.324367 0.063663 0.901781 N\n0.675633 0.936337 0.098219 N\n0.243199 0.823315 0.637135 N\n0.756801 0.176685 0.362865 N\n0.743199 0.176685 0.862865 N\n0.256801 0.823315 0.137135 N\n0.828670 0.760766 0.899289 N\n0.171330 0.239234 0.100711 N\n0.328670 0.239234 0.600711 N\n0.671330 0.760766 0.399289 N\n0.359847 0.835585 0.866464 N\n0.640154 0.164415 0.133536 N\n0.859846 0.164415 0.633536 N\n0.140153 0.835585 0.366464 N\n0.690492 0.624654 0.959962 N\n0.309508 0.375346 0.040038 N\n0.190492 0.375346 0.540038 N\n0.809508 0.624654 0.459962 N\n0.666225 0.817170 0.751067 N\n0.333775 0.182830 0.248933 N\n0.166225 0.182830 0.748933 N\n0.833775 0.817170 0.251067 N\n0.984470 0.816719 0.760119 N\n0.015530 0.183281 0.239881 N\n0.484470 0.183281 0.739881 N\n0.515530 0.816719 0.260119 N\n0.730882 0.253228 0.958031 N\n0.269118 0.746772 0.041969 N\n0.230882 0.746772 0.541969 N\n0.769118 0.253228 0.458031 N\n0.789208 0.494879 0.654862 N\n0.210792 0.505121 0.345138 N\n0.289208 0.505121 0.845138 N\n0.710792 0.494879 0.154862 N\n0.592656 0.584954 0.592547 N\n0.407344 0.415046 0.407453 N\n0.092656 0.415046 0.907453 N\n0.907344 0.584954 0.092547 N\n0.329924 0.983791 0.746440 O\n0.670076 0.016209 0.253560 O\n0.829924 0.016209 0.753560 O\n0.170076 0.983791 0.246440 O\n0.196073 0.892234 0.946330 O\n0.803927 0.107766 0.053670 O\n0.696073 0.107766 0.553670 O\n0.303927 0.892234 0.446330 O\n0.904873 0.587510 0.578451 O\n0.095127 0.412490 0.421549 O\n0.404873 0.412490 0.921549 O\n0.595127 0.587510 0.078451 O\n0.843989 0.815628 0.995373 O\n0.156011 0.184372 0.004627 O\n0.343989 0.184372 0.504627 O\n0.656011 0.815628 0.495373 O\n0.383859 0.944933 0.574301 O\n0.616141 0.055067 0.425699 O\n0.883859 0.055067 0.925699 O\n0.116141 0.944933 0.074301 O\n",
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"elements": [
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],
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"formula_full": "Co2 H80 C20 Br4 N40 O20",
"formula_reduced": "CoH40C10Br2(N2O)10",
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"energy": -1028.17725006,
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"spacegroup": 14
},
{
"id": "mp-1204018",
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"structure_string": "Zn4 H32 C8 S8 I8 N16\n1.0\n11.099142 0.000000 0.000000\n0.000000 8.103971 0.000000\n-0.058302 0.000000 15.145152\nZn H C S I N\n4 32 8 8 8 16\ndirect\n0.264978 0.518470 0.885277 Zn\n0.735022 0.018470 0.614723 Zn\n0.735022 0.481530 0.114723 Zn\n0.264978 0.981530 0.385277 Zn\n0.241628 0.686836 0.611086 H\n0.758372 0.186836 0.888914 H\n0.758372 0.313164 0.388914 H\n0.241628 0.813164 0.111086 H\n0.207054 0.645792 0.721757 H\n0.792946 0.145792 0.778243 H\n0.792946 0.354208 0.278243 H\n0.207054 0.854208 0.221757 H\n0.427355 0.626148 0.555838 H\n0.572645 0.126148 0.944162 H\n0.572645 0.373852 0.444162 H\n0.427355 0.873852 0.055838 H\n0.534172 0.521263 0.621517 H\n0.465828 0.021263 0.878483 H\n0.465828 0.478737 0.378483 H\n0.534172 0.978737 0.121517 H\n0.069405 0.257523 0.102409 H\n0.930595 0.757523 0.397591 H\n0.930595 0.742477 0.897591 H\n0.069405 0.242477 0.602409 H\n0.118415 0.264148 0.992812 H\n0.881585 0.764148 0.507188 H\n0.881585 0.735852 0.007188 H\n0.118415 0.235852 0.492812 H\n0.204280 0.333948 0.216280 H\n0.795720 0.833948 0.283720 H\n0.795720 0.666052 0.783720 H\n0.204280 0.166052 0.716280 H\n0.342006 0.425754 0.185760 H\n0.657994 0.925754 0.314240 H\n0.657994 0.574246 0.814240 H\n0.342006 0.074246 0.685760 H\n0.376446 0.577903 0.683435 C\n0.623554 0.077903 0.816565 C\n0.623554 0.422097 0.316565 C\n0.376446 0.922097 0.183435 C\n0.240489 0.347756 0.082939 C\n0.759511 0.847756 0.417061 C\n0.759511 0.652244 0.917061 C\n0.240489 0.152244 0.582939 C\n0.423886 0.490290 0.780772 S\n0.576114 0.990290 0.719228 S\n0.576114 0.509710 0.219228 S\n0.423886 0.009710 0.280772 S\n0.354222 0.395010 0.009539 S\n0.645778 0.895010 0.490461 S\n0.645778 0.604990 0.990461 S\n0.354222 0.104990 0.509539 S\n0.229619 0.835573 0.918848 I\n0.770381 0.335573 0.581152 I\n0.770381 0.164427 0.081152 I\n0.229619 0.664427 0.418848 I\n0.068895 0.374309 0.823059 I\n0.931105 0.874309 0.676941 I\n0.931105 0.625691 0.176941 I\n0.068895 0.125691 0.323059 I\n0.268426 0.648240 0.672390 N\n0.731574 0.148240 0.827610 N\n0.731574 0.351760 0.327610 N\n0.268426 0.851760 0.172390 N\n0.452246 0.576090 0.615003 N\n0.547754 0.076090 0.884997 N\n0.547754 0.423910 0.384997 N\n0.452246 0.923910 0.115003 N\n0.136664 0.278279 0.058365 N\n0.863336 0.778279 0.441635 N\n0.863336 0.721721 0.941635 N\n0.136664 0.221721 0.558365 N\n0.260484 0.378076 0.168371 N\n0.739516 0.878076 0.331629 N\n0.739516 0.621924 0.831629 N\n0.260484 0.121924 0.668371 N\n",
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"volume": 1362.2628784656815,
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"formula_full": "Zn4 H32 C8 S8 I8 N16",
"formula_reduced": "ZnH8C2S2(IN2)2",
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},
{
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"structure_string": "Li4 Ti1 Ni3 Sn2 P6 O24\n1.0\n-8.441285 0.000000 0.000000\n4.214083 7.396092 0.000000\n-0.051914 -4.771373 -7.796341\nLi Ti Ni Sn P O\n4 1 3 2 6 24\ndirect\n0.395856 0.863698 0.322232 Li\n0.634296 0.090406 0.833247 Li\n0.904120 0.711488 0.840018 Li\n0.297292 0.349866 0.842008 Li\n0.856209 0.159648 0.551072 Ti\n0.155006 0.849611 0.464652 Ni\n0.322500 0.652200 0.001842 Ni\n0.656958 0.347736 0.954216 Ni\n0.008403 0.985180 0.069405 Sn\n0.475359 0.498122 0.423135 Sn\n0.456834 0.252478 0.237093 P\n0.750072 0.966615 0.246836 P\n0.959040 0.457679 0.741390 P\n0.242595 0.042151 0.739809 P\n0.539015 0.758763 0.731405 P\n0.037172 0.546345 0.239885 P\n0.515021 0.811585 0.858718 O\n0.151430 0.450575 0.882169 O\n0.260774 0.099069 0.266064 O\n0.186428 0.843369 0.878441 O\n0.611061 0.203333 0.404811 O\n0.466661 0.455071 0.203492 O\n0.890783 0.878748 0.278842 O\n0.546118 0.807469 0.243599 O\n0.984096 0.612313 0.574087 O\n0.202774 0.524672 0.225401 O\n0.853903 0.256541 0.709028 O\n0.219036 0.031300 0.571583 O\n0.810771 0.036507 0.397177 O\n0.117354 0.749081 0.256845 O\n0.828174 0.476887 0.800345 O\n0.990025 0.397735 0.408565 O\n0.445103 0.176796 0.800942 O\n0.104545 0.139855 0.707383 O\n0.528560 0.552800 0.798789 O\n0.392677 0.792205 0.554031 O\n0.749872 0.123522 0.072860 O\n0.743607 0.894331 0.706122 O\n0.868561 0.539112 0.080319 O\n0.464940 0.238139 0.082138 O\n",
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}