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{
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},
{
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{
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"structure_string": "P4 S8 N12 Cl8 O8 F8\n1.0\n7.996595 0.000000 0.000000\n0.000000 8.053271 0.000000\n0.000000 1.445875 14.597404\nP S N Cl O F\n4 8 12 8 8 8\ndirect\n0.348670 0.859655 0.622020 P\n0.651330 0.140345 0.377980 P\n0.151330 0.859655 0.122020 P\n0.848670 0.140345 0.877980 P\n0.577953 0.351806 0.854327 S\n0.849542 0.200190 0.526385 S\n0.650458 0.200190 0.026385 S\n0.349542 0.799810 0.973615 S\n0.922047 0.351806 0.354327 S\n0.150458 0.799810 0.473615 S\n0.077953 0.648194 0.645673 S\n0.422047 0.648194 0.145673 S\n0.702566 0.109093 0.484506 N\n0.215834 0.752775 0.686335 N\n0.784166 0.247225 0.313665 N\n0.524512 0.293610 0.956105 N\n0.202566 0.890907 0.015494 N\n0.475488 0.706390 0.043895 N\n0.715834 0.247225 0.813665 N\n0.797434 0.109093 0.984506 N\n0.284166 0.752775 0.186335 N\n0.297434 0.890907 0.515494 N\n0.975488 0.293610 0.456105 N\n0.024512 0.706390 0.543895 N\n0.927436 0.752455 0.134045 Cl\n0.072564 0.247545 0.865955 Cl\n0.572564 0.752455 0.634045 Cl\n0.427436 0.247545 0.365955 Cl\n0.622345 0.921724 0.329863 Cl\n0.122345 0.078276 0.170137 Cl\n0.377655 0.078276 0.670137 Cl\n0.877655 0.921724 0.829863 Cl\n0.936533 0.613896 0.703317 O\n0.565478 0.107006 0.099761 O\n0.065478 0.892994 0.400239 O\n0.063467 0.386104 0.296683 O\n0.436533 0.386104 0.796683 O\n0.563467 0.613896 0.203317 O\n0.434522 0.892994 0.900239 O\n0.934522 0.107006 0.599761 O\n0.835369 0.529914 0.362876 F\n0.335369 0.470086 0.137124 F\n0.240696 0.649942 0.428072 F\n0.664631 0.529914 0.862876 F\n0.259304 0.649942 0.928072 F\n0.740696 0.350058 0.071928 F\n0.759304 0.350058 0.571928 F\n0.164631 0.470086 0.637124 F\n",
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{
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},
{
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"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.700707 -9.636358 0.000000\n6.700707 9.636358 0.000000\n0.000000 0.000000 11.798537\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.378950 0.378950 0.614379 Mn\n0.621050 0.621050 0.385621 Mn\n0.121050 0.121050 0.114379 Mn\n0.878950 0.878950 0.885621 Mn\n0.817807 0.778445 0.724215 H\n0.221555 0.182193 0.275785 H\n0.721555 0.682193 0.224215 H\n0.317807 0.278445 0.775785 H\n0.182193 0.221555 0.275785 H\n0.778445 0.817807 0.724215 H\n0.278445 0.317807 0.775785 H\n0.682193 0.721555 0.224215 H\n0.508202 0.252129 0.009210 H\n0.747871 0.491798 0.990790 H\n0.247871 0.991798 0.509210 H\n0.008202 0.752129 0.490790 H\n0.491798 0.747871 0.990790 H\n0.252129 0.508202 0.009210 H\n0.752129 0.008202 0.490790 H\n0.991798 0.247871 0.509210 H\n0.598096 0.340067 0.564395 H\n0.659933 0.401904 0.435605 H\n0.159933 0.901904 0.064395 H\n0.098096 0.840067 0.935605 H\n0.401904 0.659933 0.435605 H\n0.340067 0.598096 0.564395 H\n0.840067 0.098096 0.935605 H\n0.901904 0.159933 0.064395 H\n0.307671 0.969953 0.915986 H\n0.030047 0.692329 0.084014 H\n0.530047 0.192329 0.415986 H\n0.807671 0.469953 0.584014 H\n0.692329 0.030047 0.084014 H\n0.969953 0.307671 0.915986 H\n0.469953 0.807671 0.584014 H\n0.192329 0.530047 0.415986 H\n0.293501 0.816079 0.884283 H\n0.183921 0.706499 0.115717 H\n0.683921 0.206499 0.384283 H\n0.793501 0.316079 0.615717 H\n0.706499 0.183921 0.115717 H\n0.816079 0.293501 0.884283 H\n0.316079 0.793501 0.615717 H\n0.206499 0.683921 0.384283 H\n0.618285 0.146839 0.518515 H\n0.853161 0.381715 0.481485 H\n0.353161 0.881715 0.018515 H\n0.118285 0.646839 0.981485 H\n0.381715 0.853161 0.481485 H\n0.146839 0.618285 0.518515 H\n0.646839 0.118285 0.981485 H\n0.881715 0.353161 0.018515 H\n0.287286 0.878793 0.951437 C\n0.121207 0.712714 0.048563 C\n0.621207 0.212714 0.451437 C\n0.787286 0.378793 0.548563 C\n0.712714 0.121207 0.048563 C\n0.878793 0.287286 0.951437 C\n0.378793 0.787286 0.548563 C\n0.212714 0.621207 0.451437 C\n0.662881 0.337119 0.500000 N\n0.162881 0.837119 0.000000 N\n0.337119 0.662881 0.500000 N\n0.837119 0.162881 0.000000 N\n0.146870 0.146870 0.930760 Cl\n0.853130 0.853130 0.069240 Cl\n0.353130 0.353130 0.430760 Cl\n0.646870 0.646870 0.569240 Cl\n0.513254 0.263387 0.900541 Cl\n0.736613 0.486746 0.099459 Cl\n0.236613 0.986746 0.400541 Cl\n0.013254 0.763387 0.599459 Cl\n0.486746 0.736613 0.099459 Cl\n0.263387 0.513254 0.900541 Cl\n0.763387 0.013254 0.599459 Cl\n0.986746 0.236613 0.400541 Cl\n0.170616 0.007178 0.154024 O\n0.992822 0.829384 0.845976 O\n0.492822 0.329384 0.654024 O\n0.670616 0.507178 0.345976 O\n0.829384 0.992822 0.845976 O\n0.007178 0.170616 0.154024 O\n0.507178 0.670616 0.345976 O\n0.329384 0.492822 0.654024 O\n",
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"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
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"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 H\n0.296930 0.487143 0.434637 H\n0.703070 0.512857 0.934637 H\n0.987143 0.203070 0.684637 H\n0.012857 0.796930 0.184637 H\n0.553300 0.733896 0.180654 H\n0.446700 0.266104 0.680654 H\n0.233896 0.946700 0.430654 H\n0.766104 0.053300 0.930654 H\n0.266104 0.446700 0.319346 H\n0.733896 0.553300 0.819346 H\n0.946700 0.233896 0.569346 H\n0.053300 0.766104 0.069346 H\n0.482537 0.549291 0.375973 H\n0.517463 0.450709 0.875973 H\n0.049291 0.017463 0.625973 H\n0.950709 0.982537 0.125973 H\n0.450709 0.517463 0.124027 H\n0.549291 0.482537 0.624027 H\n0.017463 0.049291 0.374027 H\n0.982537 0.950709 0.874027 H\n0.462079 0.668189 0.338751 H\n0.537921 0.331811 0.838751 H\n0.168189 0.037921 0.588751 H\n0.831811 0.962079 0.088751 H\n0.331811 0.537921 0.161249 H\n0.668189 0.462079 0.661249 H\n0.037921 0.168189 0.411249 H\n0.962079 0.831811 0.911249 H\n0.630138 0.494817 0.400107 H\n0.369862 0.505183 0.900107 H\n0.994817 0.869862 0.650107 H\n0.005183 0.130138 0.150107 H\n0.505183 0.369862 0.099893 H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-1178083",
"created_at": "2022-09-04T14:40:15.268219Z",
"structure_string": "Li12 Cr1 Ni3 P4 C4 O28\n1.0\n6.442190 0.000000 0.000000\n0.000000 8.435856 0.000000\n0.000000 0.821090 9.946810\nLi Cr Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.896568 0.618917 Li\n0.000000 0.904033 0.115851 Li\n0.229208 0.724491 0.875403 Li\n0.770792 0.724491 0.875403 Li\n0.227881 0.724889 0.375603 Li\n0.772119 0.724889 0.375603 Li\n0.730809 0.275506 0.628012 Li\n0.269191 0.275506 0.628012 Li\n0.729776 0.275198 0.122584 Li\n0.270224 0.275198 0.122584 Li\n0.500000 0.098621 0.883357 Li\n0.500000 0.097349 0.383519 Li\n0.000000 0.334524 0.392182 Cr\n0.500000 0.667241 0.604850 Ni\n0.500000 0.668832 0.102255 Ni\n0.000000 0.334221 0.897376 Ni\n0.000000 0.585848 0.642536 P\n0.000000 0.590717 0.136235 P\n0.500000 0.415260 0.860793 P\n0.500000 0.416534 0.359980 P\n0.500000 0.960468 0.649228 C\n0.500000 0.960915 0.149025 C\n0.000000 0.040798 0.850688 C\n0.000000 0.028869 0.351962 C\n0.500000 0.923753 0.525645 O\n0.000000 0.894566 0.820188 O\n0.500000 0.925533 0.025363 O\n0.500000 0.844597 0.744008 O\n0.000000 0.884213 0.317028 O\n0.500000 0.844202 0.243232 O\n0.187349 0.689787 0.590195 O\n0.812651 0.689787 0.590195 O\n0.187942 0.692243 0.081597 O\n0.812058 0.692243 0.081597 O\n0.500000 0.581432 0.914372 O\n0.000000 0.564765 0.799725 O\n0.500000 0.581713 0.415479 O\n0.000000 0.577396 0.292354 O\n0.500000 0.437180 0.703667 O\n0.000000 0.419016 0.589769 O\n0.500000 0.439028 0.203243 O\n0.000000 0.419870 0.088285 O\n0.312709 0.310047 0.912174 O\n0.687291 0.310047 0.912174 O\n0.686251 0.310490 0.411523 O\n0.313749 0.310490 0.411523 O\n0.000000 0.157633 0.756294 O\n0.500000 0.107466 0.679705 O\n0.000000 0.146569 0.257701 O\n0.000000 0.077761 0.974435 O\n0.500000 0.107756 0.180433 O\n0.000000 0.059451 0.476140 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-Ni-O-P",
"density": 2.860798198603254,
"density_atomic": 0.09619596025730974,
"volume": 540.5632405031128,
"volume_molar": 6.2602844692143815,
"formula_full": "Li12 Cr1 Ni3 P4 C4 O28",
"formula_reduced": "Li12CrNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.32306692,
"energy_per_atom": -7.063905133076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.46506692,
"band_gap": 1.6346000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9967503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.623000Z",
"spacegroup": 6
}
]
}