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{
"id": "mp-1201319",
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"structure_string": "Co4 C4 Br4 N16 O12\n1.0\n8.243940 0.000000 0.000000\n0.000000 4.505530 0.000000\n0.000000 0.000000 15.046411\nCo C Br N O\n4 4 4 16 12\ndirect\n0.385052 0.250000 0.615169 Co\n0.114948 0.250000 0.115169 Co\n0.614948 0.750000 0.384831 Co\n0.885052 0.750000 0.884831 Co\n0.730675 0.250000 0.546962 C\n0.769325 0.250000 0.046962 C\n0.269325 0.750000 0.453038 C\n0.230675 0.750000 0.953038 C\n0.083851 0.250000 0.714422 Br\n0.416149 0.250000 0.214422 Br\n0.916149 0.750000 0.285578 Br\n0.583851 0.750000 0.785578 Br\n0.481380 0.250000 0.718684 N\n0.018620 0.250000 0.218684 N\n0.518620 0.750000 0.281316 N\n0.981380 0.750000 0.781316 N\n0.202326 0.250000 0.986277 N\n0.297674 0.250000 0.486277 N\n0.797674 0.750000 0.013723 N\n0.702326 0.750000 0.513723 N\n0.241091 0.992362 0.652554 N\n0.258909 0.507638 0.152554 N\n0.758909 0.492362 0.347446 N\n0.741091 0.007638 0.847446 N\n0.758909 0.007638 0.347446 N\n0.741091 0.492362 0.847446 N\n0.241091 0.507638 0.652554 N\n0.258909 0.992362 0.152554 N\n0.868047 0.250000 0.521868 O\n0.631953 0.250000 0.021868 O\n0.131953 0.750000 0.478132 O\n0.368047 0.750000 0.978132 O\n0.630520 0.005862 0.561853 O\n0.869480 0.494138 0.061853 O\n0.369480 0.505862 0.438147 O\n0.130520 0.994138 0.938147 O\n0.369480 0.994138 0.438147 O\n0.130520 0.505862 0.938147 O\n0.630520 0.494138 0.561853 O\n0.869480 0.005862 0.061853 O\n",
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"formula_full": "Co4 C4 Br4 N16 O12",
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"energy": -239.37222488,
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},
{
"id": "mp-1204050",
"created_at": "2022-09-04T14:47:56.873317Z",
"structure_string": "Co4 C32 N8 Cl16\n1.0\n8.447477 0.000000 0.000000\n0.000000 11.638057 0.000000\n0.000000 0.000000 17.507396\nCo C N Cl\n4 32 8 16\ndirect\n0.250000 0.221278 0.545267 Co\n0.250000 0.721278 0.954733 Co\n0.750000 0.778722 0.454733 Co\n0.750000 0.278722 0.045267 Co\n0.250000 0.159093 0.889069 C\n0.250000 0.659093 0.610931 C\n0.750000 0.840907 0.110931 C\n0.750000 0.340907 0.389069 C\n0.250000 0.148570 0.032782 C\n0.250000 0.648570 0.467218 C\n0.750000 0.851430 0.967218 C\n0.750000 0.351430 0.532782 C\n0.250000 0.478334 0.225529 C\n0.250000 0.978334 0.274471 C\n0.750000 0.521666 0.774471 C\n0.750000 0.021666 0.725529 C\n0.331647 0.163961 0.820293 C\n0.168353 0.663961 0.679707 C\n0.831647 0.836039 0.179707 C\n0.668353 0.336039 0.320293 C\n0.668353 0.836039 0.179707 C\n0.831647 0.336039 0.320293 C\n0.168353 0.163961 0.820293 C\n0.331647 0.663961 0.679707 C\n0.250000 0.304602 0.626444 C\n0.250000 0.804602 0.873556 C\n0.750000 0.695398 0.373556 C\n0.750000 0.195398 0.126444 C\n0.402574 0.508114 0.188032 C\n0.097426 0.008114 0.311968 C\n0.902574 0.491886 0.811968 C\n0.597426 0.991886 0.688032 C\n0.597426 0.491886 0.811968 C\n0.902574 0.991886 0.688032 C\n0.097426 0.508114 0.188032 C\n0.402574 0.008114 0.311968 C\n0.250000 0.153153 0.964572 N\n0.250000 0.653153 0.535428 N\n0.750000 0.846847 0.035428 N\n0.750000 0.346847 0.464572 N\n0.250000 0.532465 0.153726 N\n0.250000 0.032465 0.346274 N\n0.750000 0.467535 0.846274 N\n0.750000 0.967535 0.653726 N\n0.250000 0.050126 0.584406 Cl\n0.250000 0.550126 0.915594 Cl\n0.750000 0.949874 0.415594 Cl\n0.750000 0.449874 0.084406 Cl\n0.079336 0.346856 0.667924 Cl\n0.420664 0.846856 0.832076 Cl\n0.579336 0.653144 0.332076 Cl\n0.920664 0.153144 0.167924 Cl\n0.920664 0.653144 0.332076 Cl\n0.579336 0.153144 0.167924 Cl\n0.420664 0.346856 0.667924 Cl\n0.079336 0.846856 0.832076 Cl\n0.250000 0.335512 0.450773 Cl\n0.250000 0.835512 0.049227 Cl\n0.750000 0.664488 0.549227 Cl\n0.750000 0.164488 0.950773 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
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],
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"density": 1.2535889231333677,
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"formula_full": "Co4 C32 N8 Cl16",
"formula_reduced": "CoC8(NCl2)2",
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"energy": -350.48508186,
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"updated_at": "2021-11-28T01:38:20.709000Z",
"spacegroup": 62
},
{
"id": "mp-22488",
"created_at": "2022-09-04T14:42:06.865880Z",
"structure_string": "Co4 C2\n1.0\n2.874761 0.000000 0.000000\n0.000000 4.362886 0.000000\n0.000000 0.000000 4.378502\nCo C\n4 2\ndirect\n0.000000 0.740929 0.651360 Co\n0.000000 0.259071 0.348640 Co\n0.500000 0.240929 0.848640 Co\n0.500000 0.759071 0.151360 Co\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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"chemical_system": "C-Co",
"density": 7.8543541648906645,
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"volume": 54.91628650140615,
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"formula_full": "Co4 C2",
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"updated_at": "2021-11-28T01:35:39.710000Z",
"spacegroup": 58
},
{
"id": "mp-1203919",
"created_at": "2022-09-04T14:40:03.812032Z",
"structure_string": "Co4 C16 N8 Cl16\n1.0\n12.194919 0.000000 0.000000\n0.000000 7.614891 0.000000\n0.000000 0.552173 15.116316\nCo C N Cl\n4 16 8 16\ndirect\n0.794254 0.819751 0.583181 Co\n0.294254 0.180249 0.916819 Co\n0.205746 0.180249 0.416819 Co\n0.705746 0.819751 0.083181 Co\n0.952709 0.228595 0.772475 C\n0.452709 0.771405 0.727525 C\n0.047291 0.771405 0.227525 C\n0.547291 0.228595 0.272475 C\n0.598798 0.227694 0.341506 C\n0.098798 0.772306 0.158494 C\n0.401202 0.772306 0.658494 C\n0.901202 0.227694 0.841506 C\n0.028654 0.294008 0.622510 C\n0.528654 0.705992 0.877490 C\n0.971346 0.705992 0.377490 C\n0.471346 0.294008 0.122510 C\n0.725962 0.293708 0.464181 C\n0.225962 0.706292 0.035819 C\n0.274038 0.706292 0.535819 C\n0.774038 0.293708 0.964181 C\n0.998082 0.251956 0.695380 N\n0.498082 0.748044 0.804620 N\n0.001918 0.748044 0.304620 N\n0.501918 0.251956 0.195380 N\n0.661458 0.251266 0.409305 N\n0.161458 0.748734 0.090695 N\n0.338542 0.748734 0.590695 N\n0.838542 0.251266 0.909305 N\n0.968412 0.824571 0.587689 Cl\n0.468412 0.175429 0.912311 Cl\n0.031588 0.175429 0.412311 Cl\n0.531588 0.824571 0.087689 Cl\n0.730406 0.049714 0.641699 Cl\n0.230406 0.950286 0.858301 Cl\n0.269594 0.950286 0.358301 Cl\n0.769594 0.049714 0.141699 Cl\n0.736997 0.809593 0.449423 Cl\n0.236997 0.190407 0.050577 Cl\n0.263003 0.190407 0.550577 Cl\n0.763003 0.809593 0.949423 Cl\n0.739604 0.592570 0.657165 Cl\n0.239604 0.407430 0.842835 Cl\n0.260396 0.407430 0.342835 Cl\n0.760396 0.592570 0.157165 Cl\n",
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"volume": 1403.7461343406837,
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"formula_full": "Co4 C16 N8 Cl16",
"formula_reduced": "CoC4(NCl2)2",
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"energy": -260.50286453,
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"spacegroup": 14
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{
"id": "mp-1214071",
"created_at": "2022-09-04T14:48:12.569571Z",
"structure_string": "Co4 Br8 O48\n1.0\n9.672078 0.000000 0.000000\n0.000000 9.672078 0.000000\n0.000000 0.000000 9.672078\nCo Br O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.261796 0.261796 0.261796 Br\n0.738204 0.738204 0.738204 Br\n0.238204 0.738204 0.761796 Br\n0.738204 0.761796 0.238204 Br\n0.761796 0.261796 0.238204 Br\n0.261796 0.238204 0.761796 Br\n0.761796 0.238204 0.738204 Br\n0.238204 0.761796 0.261796 Br\n0.126565 0.345712 0.187849 O\n0.873435 0.654288 0.812151 O\n0.373435 0.654288 0.687849 O\n0.873435 0.845712 0.312151 O\n0.187849 0.126565 0.345712 O\n0.626565 0.345712 0.312151 O\n0.126565 0.154288 0.687849 O\n0.812151 0.873435 0.654288 O\n0.626565 0.154288 0.812151 O\n0.687849 0.373435 0.654288 O\n0.373435 0.845712 0.187849 O\n0.312151 0.626565 0.345712 O\n0.312151 0.873435 0.845712 O\n0.687849 0.126565 0.154288 O\n0.812151 0.626565 0.154288 O\n0.187849 0.373435 0.845712 O\n0.345712 0.187849 0.126565 O\n0.654288 0.812151 0.873435 O\n0.845712 0.312151 0.873435 O\n0.154288 0.687849 0.126565 O\n0.154288 0.812151 0.626565 O\n0.845712 0.187849 0.373435 O\n0.654288 0.687849 0.373435 O\n0.345712 0.312151 0.626565 O\n0.176334 0.452407 0.467956 O\n0.823666 0.547593 0.532044 O\n0.323666 0.547593 0.967956 O\n0.823666 0.952407 0.032044 O\n0.467956 0.176334 0.452407 O\n0.676334 0.452407 0.032044 O\n0.176334 0.047593 0.967956 O\n0.532044 0.823666 0.547593 O\n0.676334 0.047593 0.532044 O\n0.967956 0.323666 0.547593 O\n0.323666 0.952407 0.467956 O\n0.032044 0.676334 0.452407 O\n0.032044 0.823666 0.952407 O\n0.967956 0.176334 0.047593 O\n0.532044 0.676334 0.047593 O\n0.467956 0.323666 0.952407 O\n0.452407 0.467956 0.176334 O\n0.547593 0.532044 0.823666 O\n0.952407 0.032044 0.823666 O\n0.047593 0.967956 0.176334 O\n0.047593 0.532044 0.676334 O\n0.952407 0.467956 0.323666 O\n0.547593 0.967956 0.323666 O\n0.452407 0.032044 0.676334 O\n",
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"elements": [
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"density": 3.015160031314892,
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"volume": 904.8141227591901,
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"formula_full": "Co4 Br8 O48",
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"updated_at": "2021-11-28T01:38:36.144000Z",
"spacegroup": 205
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{
"id": "mp-1194559",
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"structure_string": "Co4 Br6 N14 O4\n1.0\n5.642587 0.000000 0.000000\n0.000000 8.515544 0.000000\n0.000000 0.000000 11.928713\nCo Br N O\n4 6 14 4\ndirect\n0.000000 0.880712 0.748374 Co\n0.500000 0.119288 0.248374 Co\n0.000000 0.529824 0.877362 Co\n0.500000 0.470176 0.377362 Co\n0.500000 0.949962 0.671623 Br\n0.000000 0.050038 0.171623 Br\n0.500000 0.949981 0.017818 Br\n0.000000 0.050019 0.517818 Br\n0.000000 0.652792 0.304298 Br\n0.500000 0.347208 0.804298 Br\n0.000000 0.863934 0.599873 N\n0.500000 0.136066 0.099873 N\n0.000000 0.709965 0.817311 N\n0.500000 0.290035 0.317311 N\n0.000000 0.369226 0.811731 N\n0.500000 0.630774 0.311731 N\n0.762586 0.524771 0.992112 N\n0.237414 0.524771 0.992112 N\n0.737414 0.475229 0.492112 N\n0.262586 0.475229 0.492112 N\n0.745677 0.986968 0.773610 N\n0.254323 0.986968 0.773610 N\n0.754323 0.013032 0.273610 N\n0.245677 0.013032 0.273610 N\n0.732331 0.563075 0.567633 O\n0.267669 0.563075 0.567633 O\n0.767669 0.436925 0.067633 O\n0.232331 0.436925 0.067633 O\n",
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"elements": [
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"formula_full": "Co4 Br6 N14 O4",
"formula_reduced": "Co2Br3N7O2",
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"spacegroup": 31
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{
"id": "mp-1182159",
"created_at": "2022-09-04T14:45:05.364377Z",
"structure_string": "Co4 Br6 N12 O6\n1.0\n7.733278 0.000000 -0.426739\n0.000000 10.823315 0.000000\n-0.415031 0.000000 7.981392\nCo Br N O\n4 6 12 6\ndirect\n0.800419 0.202537 0.113961 Co\n0.199581 0.702537 0.886039 Co\n0.862115 0.366317 0.430370 Co\n0.137885 0.866317 0.569630 Co\n0.828664 0.400443 0.811191 Br\n0.171336 0.900443 0.188809 Br\n0.843367 0.983295 0.756802 Br\n0.156633 0.483295 0.243198 Br\n0.698962 0.755648 0.291064 Br\n0.301038 0.255648 0.708936 Br\n0.750482 0.064793 0.060041 N\n0.249518 0.564793 0.939959 N\n0.910771 0.282149 0.974216 N\n0.089229 0.782149 0.025784 N\n0.588904 0.278089 0.121516 N\n0.411096 0.778089 0.878484 N\n0.019545 0.478979 0.412619 N\n0.980455 0.978979 0.587381 N\n0.576642 0.627164 0.450591 N\n0.423358 0.127164 0.549409 N\n0.732363 0.383480 0.592948 N\n0.267637 0.883480 0.407052 N\n0.594494 0.378508 0.181731 O\n0.405506 0.878508 0.818269 O\n0.884731 0.228167 0.326478 O\n0.115269 0.728167 0.673522 O\n0.463573 0.168431 0.426039 O\n0.536427 0.668431 0.573961 O\n",
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"volume_molar": 14.326742332074934,
"formula_full": "Co4 Br6 N12 O6",
"formula_reduced": "Co2Br3(N2O)3",
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"spacegroup": 4
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{
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{
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}