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{
"id": "mp-694189",
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"structure_string": "Co12 Sn4 C48 Cl4 O48\n1.0\n16.452117 0.000000 0.000000\n0.000000 8.590532 0.000000\n0.000000 4.495834 15.879468\nCo Sn C Cl O\n12 4 48 4 48\ndirect\n0.622079 0.068292 0.750872 Co\n0.122079 0.931708 0.749128 Co\n0.377921 0.931708 0.249128 Co\n0.877921 0.068292 0.250872 Co\n0.846188 0.169230 0.883763 Co\n0.346188 0.830770 0.616237 Co\n0.153812 0.830770 0.116237 Co\n0.653812 0.169230 0.383763 Co\n0.677747 0.758364 0.008036 Co\n0.177747 0.241636 0.491964 Co\n0.322253 0.241636 0.991964 Co\n0.822253 0.758364 0.508036 Co\n0.737667 0.947251 0.864448 Sn\n0.237667 0.052749 0.635552 Sn\n0.262333 0.052749 0.135552 Sn\n0.762333 0.947251 0.364448 Sn\n0.619750 0.867725 0.739957 C\n0.119750 0.132275 0.760043 C\n0.380250 0.132275 0.260043 C\n0.880250 0.867725 0.239957 C\n0.548872 0.153601 0.672633 C\n0.048872 0.846399 0.827367 C\n0.451128 0.846399 0.327367 C\n0.951128 0.153601 0.172633 C\n0.698359 0.205461 0.699903 C\n0.198359 0.794539 0.800097 C\n0.301641 0.794539 0.300097 C\n0.801641 0.205461 0.199903 C\n0.567703 0.103660 0.836741 C\n0.067703 0.896340 0.663259 C\n0.432297 0.896340 0.163259 C\n0.932297 0.103660 0.336741 C\n0.881933 0.145361 0.786229 C\n0.381933 0.854639 0.713771 C\n0.118067 0.854639 0.213771 C\n0.618067 0.145361 0.286229 C\n0.760148 0.292999 0.887171 C\n0.260148 0.707001 0.612829 C\n0.239852 0.707001 0.112829 C\n0.739852 0.292999 0.387171 C\n0.917750 0.319785 0.888921 C\n0.417750 0.680215 0.611079 C\n0.082250 0.680215 0.111079 C\n0.582250 0.319785 0.388921 C\n0.876932 0.030289 0.979054 C\n0.376932 0.969711 0.520946 C\n0.123068 0.969711 0.020946 C\n0.623068 0.030289 0.479054 C\n0.601598 0.695273 0.947372 C\n0.101598 0.304727 0.552628 C\n0.398402 0.304727 0.052628 C\n0.898402 0.695273 0.447372 C\n0.665469 0.946850 0.030837 C\n0.165469 0.053150 0.469163 C\n0.334531 0.053150 0.969163 C\n0.834531 0.946850 0.530837 C\n0.638403 0.642096 0.105825 C\n0.138403 0.357904 0.394175 C\n0.361597 0.357904 0.894175 C\n0.861597 0.642096 0.605825 C\n0.771837 0.651781 0.016653 C\n0.271837 0.348219 0.483347 C\n0.228163 0.348219 0.983347 C\n0.728163 0.651781 0.516653 C\n0.812699 0.767637 0.801567 Cl\n0.312699 0.232363 0.698433 Cl\n0.187301 0.232363 0.198433 Cl\n0.687301 0.767637 0.301567 Cl\n0.614480 0.739234 0.730699 O\n0.114480 0.260766 0.769301 O\n0.385520 0.260766 0.269301 O\n0.885520 0.739234 0.230699 O\n0.504107 0.212601 0.619129 O\n0.004107 0.787399 0.880871 O\n0.495893 0.787399 0.380871 O\n0.995893 0.212601 0.119129 O\n0.744366 0.302129 0.663935 O\n0.244366 0.697871 0.836065 O\n0.255634 0.697871 0.336065 O\n0.755634 0.302129 0.163935 O\n0.527644 0.129137 0.889576 O\n0.027644 0.870863 0.610424 O\n0.472356 0.870863 0.110424 O\n0.972356 0.129137 0.389576 O\n0.908145 0.138394 0.722140 O\n0.408145 0.861606 0.777860 O\n0.091855 0.861606 0.277860 O\n0.591855 0.138394 0.222140 O\n0.707161 0.379200 0.891578 O\n0.207161 0.620800 0.608422 O\n0.292839 0.620800 0.108422 O\n0.792839 0.379200 0.391578 O\n0.963404 0.419671 0.892653 O\n0.463404 0.580329 0.607347 O\n0.036596 0.580329 0.107347 O\n0.536596 0.419671 0.392653 O\n0.903557 0.949605 0.041561 O\n0.403557 0.050395 0.458439 O\n0.096443 0.050395 0.958439 O\n0.596443 0.949605 0.541561 O\n0.549193 0.647617 0.913840 O\n0.049193 0.352383 0.586160 O\n0.450807 0.352383 0.086160 O\n0.950807 0.647617 0.413840 O\n0.654438 0.067431 0.047856 O\n0.154438 0.932569 0.452144 O\n0.345562 0.932569 0.952144 O\n0.845562 0.067431 0.547856 O\n0.610828 0.566146 0.168435 O\n0.110828 0.433854 0.331565 O\n0.389172 0.433854 0.831565 O\n0.889172 0.566146 0.668435 O\n0.829682 0.572019 0.026854 O\n0.329682 0.427981 0.473146 O\n0.170318 0.427981 0.973146 O\n0.670318 0.572019 0.526854 O\n",
"nsites": 116,
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"elements": [
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],
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"density": 1.9742933165367558,
"density_atomic": 0.05168686501303424,
"volume": 2244.283919536375,
"volume_molar": 11.651201438666003,
"formula_full": "Co12 Sn4 C48 Cl4 O48",
"formula_reduced": "Co3SnC12ClO12",
"formula_anonymous": "ABC3D12E12",
"energy": -887.26913913,
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"updated_at": "2021-11-28T01:34:29.644000Z",
"spacegroup": 14
},
{
"id": "mp-563000",
"created_at": "2022-09-04T14:44:00.160435Z",
"structure_string": "Co6 Sn2 C24 Br2 O24\n1.0\n5.249584 -9.092546 0.000000\n5.249584 9.092546 0.000000\n0.000000 0.000000 12.286098\nCo Sn C Br O\n6 2 24 2 24\ndirect\n0.113133 0.403211 0.942371 Co\n0.886867 0.596789 0.442371 Co\n0.403211 0.290077 0.442371 Co\n0.290077 0.886867 0.942371 Co\n0.709923 0.113133 0.442371 Co\n0.596789 0.709923 0.942371 Co\n0.666667 0.333333 0.497171 Sn\n0.333333 0.666667 0.997171 Sn\n0.167977 0.831559 0.055074 C\n0.663582 0.832023 0.055074 C\n0.772726 0.746428 0.901606 C\n0.992421 0.471764 0.971608 C\n0.973702 0.227274 0.901606 C\n0.208300 0.439805 0.816725 C\n0.227274 0.253572 0.401606 C\n0.479343 0.007579 0.971608 C\n0.768495 0.208300 0.316725 C\n0.832023 0.168441 0.555074 C\n0.831559 0.663582 0.555074 C\n0.168441 0.336418 0.055074 C\n0.746428 0.973702 0.401606 C\n0.439805 0.231505 0.316725 C\n0.026298 0.772726 0.401606 C\n0.336418 0.167977 0.555074 C\n0.520657 0.992421 0.471608 C\n0.528236 0.520657 0.971608 C\n0.791700 0.560195 0.316725 C\n0.231505 0.791700 0.816725 C\n0.007579 0.528236 0.471608 C\n0.253572 0.026298 0.901606 C\n0.471764 0.479343 0.471608 C\n0.560195 0.768495 0.816725 C\n0.333333 0.666667 0.206690 Br\n0.666667 0.333333 0.706690 Br\n0.735805 0.547469 0.232919 O\n0.399668 0.904400 0.489269 O\n0.547469 0.811665 0.732919 O\n0.720648 0.913878 0.125993 O\n0.600332 0.095600 0.989269 O\n0.884164 0.110702 0.875415 O\n0.226538 0.115836 0.875415 O\n0.279352 0.086122 0.625993 O\n0.095600 0.495268 0.489269 O\n0.773462 0.884164 0.375415 O\n0.264195 0.452531 0.732919 O\n0.889298 0.773462 0.875415 O\n0.110702 0.226538 0.375415 O\n0.904400 0.504732 0.989269 O\n0.452531 0.188335 0.232919 O\n0.913878 0.193230 0.625993 O\n0.115836 0.889298 0.375415 O\n0.495268 0.399668 0.989269 O\n0.188335 0.735805 0.732919 O\n0.811665 0.264195 0.232919 O\n0.193230 0.279352 0.125993 O\n0.086122 0.806770 0.125993 O\n0.504732 0.600332 0.489269 O\n0.806770 0.720648 0.625993 O\n",
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"elements": [
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],
"chemical_system": "Br-C-Co-O-Sn",
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"density_atomic": 0.049450834687520887,
"volume": 1172.8821235576945,
"volume_molar": 12.178036625779567,
"formula_full": "Co6 Sn2 C24 Br2 O24",
"formula_reduced": "Co3SnC12BrO12",
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"energy": -442.60743701,
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"updated_at": "2021-11-28T01:36:08.307000Z",
"spacegroup": 173
},
{
"id": "mp-20679",
"created_at": "2022-09-04T14:41:08.738302Z",
"structure_string": "Co3 Sn1 C1\n1.0\n3.847090 0.000000 0.000000\n0.000000 3.847090 0.000000\n0.000000 0.000000 3.847090\nCo Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Co3 Sn1 C1",
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},
{
"id": "mp-1226032",
"created_at": "2022-09-04T14:39:08.254527Z",
"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
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"formula_full": "Co3 Sn2",
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{
"id": "mp-1190274",
"created_at": "2022-09-04T14:42:51.735956Z",
"structure_string": "Co12 Sn8\n1.0\n0.000000 -5.247078 0.000000\n-7.009558 0.000000 0.000000\n0.000000 0.000000 -8.174314\nCo Sn\n12 8\ndirect\n0.750000 0.583470 0.374158 Co\n0.750000 0.083470 0.125842 Co\n0.250000 0.416530 0.625842 Co\n0.250000 0.916530 0.874158 Co\n0.991156 0.266034 0.377418 Co\n0.508844 0.766034 0.122582 Co\n0.491156 0.733966 0.622582 Co\n0.008844 0.233966 0.877418 Co\n0.008844 0.733966 0.622582 Co\n0.491156 0.233966 0.877418 Co\n0.508844 0.266034 0.377418 Co\n0.991156 0.766034 0.122582 Co\n0.750000 0.899064 0.852249 Sn\n0.750000 0.399064 0.647751 Sn\n0.250000 0.100936 0.147751 Sn\n0.250000 0.600936 0.352249 Sn\n0.750000 0.938487 0.407764 Sn\n0.750000 0.438487 0.092236 Sn\n0.250000 0.061513 0.592236 Sn\n0.250000 0.561513 0.907764 Sn\n",
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{
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"formula_full": "Co3 Sn1",
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{
"id": "mp-1183774",
"created_at": "2022-09-04T14:46:41.944715Z",
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{
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"formula_full": "Co6 Si2 Mo4",
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"formula_anonymous": "AB2C3",
"energy": -100.49636422,
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{
"id": "mp-1226179",
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