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{
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"results": [
{
"id": "mp-1096445",
"created_at": "2022-09-04T14:39:41.032459Z",
"structure_string": "Cs1 Rb2 Bi1\n1.0\n-7.756910 8.343144 11.143662\n7.756910 -8.343144 11.143662\n7.756910 8.343144 -11.143662\nCs Rb Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.285202 0.000000 0.285202 Rb\n0.714798 0.000000 0.714798 Rb\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
"Cs",
"Rb",
"Bi"
],
"chemical_system": "Bi-Cs-Rb",
"density": 0.29519491160805855,
"density_atomic": 0.0013866076026012074,
"volume": 2884.7382579586306,
"volume_molar": 434.30749612960165,
"formula_full": "Cs1 Rb2 Bi1",
"formula_reduced": "CsRb2Bi",
"formula_anonymous": "ABC2",
"energy": -4.2749206,
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"updated_at": "2021-11-28T01:34:42.924000Z",
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},
{
"id": "mp-680422",
"created_at": "2022-09-04T14:48:16.695661Z",
"structure_string": "C16 Br64\n1.0\n6.312682 11.128880 0.000000\n-6.312682 11.128880 0.000000\n0.000000 7.793672 20.532795\nC Br\n16 64\ndirect\n0.557835 0.189887 0.623244 C\n0.054721 0.635218 0.628577 C\n0.635218 0.054721 0.128577 C\n0.872025 0.935492 0.878248 C\n0.945279 0.364782 0.371423 C\n0.810113 0.442165 0.876756 C\n0.680371 0.561008 0.120493 C\n0.064508 0.127975 0.621752 C\n0.364782 0.945279 0.871423 C\n0.127975 0.064508 0.121752 C\n0.442165 0.810113 0.376756 C\n0.935492 0.872025 0.378248 C\n0.561008 0.680371 0.620493 C\n0.189887 0.557835 0.123244 C\n0.438992 0.319629 0.379507 C\n0.319629 0.438992 0.879507 C\n0.890217 0.775519 0.644208 Br\n0.362745 0.895944 0.299832 Br\n0.183874 0.165298 0.045778 Br\n0.847536 0.542687 0.106415 Br\n0.542687 0.847536 0.606415 Br\n0.895944 0.362745 0.799832 Br\n0.688134 0.397918 0.138787 Br\n0.602962 0.807815 0.356937 Br\n0.608833 0.659457 0.042148 Br\n0.046082 0.999316 0.602836 Br\n0.900909 0.268600 0.641214 Br\n0.868530 0.427054 0.294339 Br\n0.157543 0.690353 0.553354 Br\n0.664270 0.101793 0.550562 Br\n0.040575 0.502527 0.610852 Br\n0.192185 0.397038 0.143063 Br\n0.309647 0.842457 0.946646 Br\n0.359526 0.535292 0.099657 Br\n0.834702 0.816126 0.454222 Br\n0.101793 0.664270 0.050562 Br\n0.340543 0.391167 0.457852 Br\n0.953918 0.000684 0.397164 Br\n0.842457 0.309647 0.446646 Br\n0.497473 0.959425 0.889148 Br\n0.637255 0.104056 0.700168 Br\n0.268600 0.900909 0.141214 Br\n0.602082 0.311866 0.361213 Br\n0.576780 0.645690 0.194462 Br\n0.731400 0.099091 0.858786 Br\n0.000684 0.953918 0.897164 Br\n0.572946 0.131470 0.205661 Br\n0.311866 0.602082 0.861213 Br\n0.645690 0.576780 0.694462 Br\n0.427054 0.868530 0.794339 Br\n0.640474 0.464708 0.900343 Br\n0.659457 0.608833 0.542148 Br\n0.152464 0.457313 0.893585 Br\n0.104056 0.637255 0.200168 Br\n0.131470 0.572946 0.705661 Br\n0.224481 0.109783 0.855792 Br\n0.502527 0.040575 0.110852 Br\n0.690353 0.157543 0.053354 Br\n0.816126 0.834702 0.954222 Br\n0.775519 0.890217 0.144208 Br\n0.959425 0.497473 0.389148 Br\n0.335730 0.898207 0.449438 Br\n0.146203 0.061775 0.697145 Br\n0.423220 0.354310 0.805538 Br\n0.457313 0.152464 0.393585 Br\n0.807815 0.602962 0.856937 Br\n0.165298 0.183874 0.545778 Br\n0.391167 0.340543 0.957852 Br\n0.397038 0.192185 0.643063 Br\n0.898207 0.335730 0.949438 Br\n0.099091 0.731400 0.358786 Br\n0.109783 0.224481 0.355792 Br\n0.999316 0.046082 0.102836 Br\n0.853797 0.938225 0.302855 Br\n0.397918 0.688134 0.638787 Br\n0.354310 0.423220 0.305538 Br\n0.938225 0.853797 0.802855 Br\n0.464708 0.640474 0.400343 Br\n0.535292 0.359526 0.599657 Br\n0.061775 0.146203 0.197145 Br\n",
"nsites": 80,
"nelements": 2,
"elements": [
"C",
"Br"
],
"chemical_system": "Br-C",
"density": 3.0540428815477614,
"density_atomic": 0.02772978793039352,
"volume": 2884.9841982496796,
"volume_molar": 21.717226165294147,
"formula_full": "C16 Br64",
"formula_reduced": "CBr4",
"formula_anonymous": "AB4",
"energy": -269.73779791,
"energy_per_atom": -3.371722473875,
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"energy_uncorrected": -235.56179791,
"band_gap": 2.9265,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.465000Z",
"spacegroup": 15
},
{
"id": "mp-1201493",
"created_at": "2022-09-04T14:46:17.741646Z",
"structure_string": "Rb44 Mn32 O64\n1.0\n0.000000 10.173624 22.796129\n6.220141 0.000000 22.796129\n6.220141 10.173624 0.000000\nRb Mn O\n44 32 64\ndirect\n0.677004 0.322996 0.677004 Rb\n0.322996 0.677004 0.322996 Rb\n0.591681 0.908319 0.591681 Rb\n0.908319 0.591681 0.908319 Rb\n0.383752 0.073081 0.940459 Rb\n0.073081 0.383752 0.602709 Rb\n0.602709 0.940459 0.073081 Rb\n0.940459 0.602709 0.383752 Rb\n0.085530 0.775642 0.735112 Rb\n0.775642 0.085530 0.403716 Rb\n0.403716 0.735112 0.775642 Rb\n0.735112 0.403716 0.085530 Rb\n0.557269 0.215776 0.271022 Rb\n0.215776 0.557269 0.955933 Rb\n0.955933 0.271022 0.215776 Rb\n0.271022 0.955933 0.557269 Rb\n0.124889 0.786224 0.204844 Rb\n0.786224 0.124889 0.884044 Rb\n0.884044 0.204844 0.786224 Rb\n0.204844 0.884044 0.124889 Rb\n0.460089 0.135775 0.372767 Rb\n0.135775 0.460089 0.031369 Rb\n0.031369 0.372767 0.135775 Rb\n0.372767 0.031369 0.460089 Rb\n0.024421 0.694475 0.312154 Rb\n0.694475 0.024421 0.968949 Rb\n0.968949 0.312154 0.694475 Rb\n0.312154 0.968949 0.024421 Rb\n0.499785 0.146100 0.849018 Rb\n0.146100 0.499785 0.505097 Rb\n0.505097 0.849018 0.146100 Rb\n0.849018 0.505097 0.499785 Rb\n0.650509 0.313760 0.192666 Rb\n0.313760 0.650509 0.843064 Rb\n0.843064 0.192666 0.313760 Rb\n0.192666 0.843064 0.650509 Rb\n0.566158 0.253756 0.751026 Rb\n0.253756 0.566158 0.429060 Rb\n0.429060 0.751026 0.253756 Rb\n0.751026 0.429060 0.566158 Rb\n0.660044 0.016274 0.487815 Rb\n0.016274 0.660044 0.835866 Rb\n0.835866 0.487815 0.016274 Rb\n0.487815 0.835866 0.660044 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.811818 0.811818 0.188182 Mn\n0.188182 0.188182 0.811818 Mn\n0.375238 0.375238 0.624762 Mn\n0.624762 0.624762 0.375238 Mn\n0.936662 0.936662 0.063338 Mn\n0.063338 0.063338 0.936662 Mn\n0.748974 0.748974 0.251026 Mn\n0.251026 0.251026 0.748974 Mn\n0.875073 0.875073 0.124927 Mn\n0.124927 0.124927 0.875073 Mn\n0.438226 0.438226 0.561774 Mn\n0.561774 0.561774 0.438226 Mn\n0.687187 0.687187 0.312813 Mn\n0.312813 0.312813 0.687187 Mn\n0.594827 0.594827 0.905173 Mn\n0.905173 0.905173 0.594827 Mn\n0.406917 0.406917 0.093083 Mn\n0.093083 0.093083 0.406917 Mn\n0.343885 0.343885 0.156115 Mn\n0.156115 0.156115 0.343885 Mn\n0.531677 0.531677 0.968323 Mn\n0.968323 0.968323 0.531677 Mn\n0.280561 0.280561 0.219439 Mn\n0.219439 0.219439 0.280561 Mn\n0.718427 0.718427 0.781573 Mn\n0.781573 0.781573 0.718427 Mn\n0.468870 0.468870 0.031130 Mn\n0.031130 0.031130 0.468870 Mn\n0.656545 0.656545 0.843455 Mn\n0.843455 0.843455 0.656545 Mn\n0.175623 0.324377 0.175623 O\n0.324377 0.175623 0.324377 O\n0.645359 0.854641 0.854641 O\n0.854641 0.645359 0.645359 O\n0.297431 0.516009 0.692787 O\n0.516009 0.297431 0.493773 O\n0.493773 0.692787 0.516009 O\n0.692787 0.493773 0.297431 O\n0.939842 0.054640 0.633844 O\n0.054640 0.939842 0.371675 O\n0.371675 0.633844 0.054640 O\n0.633844 0.371675 0.939842 O\n0.710339 0.971143 0.227045 O\n0.971143 0.710339 0.091473 O\n0.091473 0.227045 0.971143 O\n0.227045 0.091473 0.710339 O\n0.050702 0.823218 0.469434 O\n0.823218 0.050702 0.656646 O\n0.656646 0.469434 0.823218 O\n0.469434 0.656646 0.050702 O\n0.296959 0.395785 0.784897 O\n0.395785 0.296959 0.522359 O\n0.522359 0.784897 0.395785 O\n0.784897 0.522359 0.296959 O\n0.845668 0.774895 0.559961 O\n0.774895 0.845668 0.819476 O\n0.819476 0.559961 0.774895 O\n0.559961 0.819476 0.845668 O\n0.185903 0.444883 0.257900 O\n0.444883 0.185903 0.111314 O\n0.111314 0.257900 0.444883 O\n0.257900 0.111314 0.185903 O\n0.891338 0.049079 0.155809 O\n0.049079 0.891338 0.903774 O\n0.903774 0.155809 0.049079 O\n0.155809 0.903774 0.891338 O\n0.868161 0.692910 0.101922 O\n0.692910 0.868161 0.337006 O\n0.337006 0.101922 0.692910 O\n0.101922 0.337006 0.868161 O\n0.593833 0.340210 0.511344 O\n0.340210 0.593833 0.554613 O\n0.554613 0.511344 0.340210 O\n0.511344 0.554613 0.593833 O\n0.293819 0.457006 0.245317 O\n0.457006 0.293819 0.003858 O\n0.003858 0.245317 0.457006 O\n0.245317 0.003858 0.293819 O\n0.997653 0.755454 0.617220 O\n0.755454 0.997653 0.629673 O\n0.629673 0.617220 0.755454 O\n0.617220 0.629673 0.997653 O\n0.959879 0.853827 0.183258 O\n0.853827 0.959879 0.003036 O\n0.003036 0.183258 0.853827 O\n0.183258 0.003036 0.959879 O\n0.466402 0.405045 0.165504 O\n0.405045 0.466402 0.963048 O\n0.963048 0.165504 0.405045 O\n0.165504 0.963048 0.466402 O\n0.708243 0.732189 0.167220 O\n0.732189 0.708243 0.392347 O\n0.392347 0.167220 0.732189 O\n0.167220 0.392347 0.708243 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.7655632461456925,
"density_atomic": 0.04852449471467601,
"volume": 2885.140810289729,
"volume_molar": 12.410517194275148,
"formula_full": "Rb44 Mn32 O64",
"formula_reduced": "Rb11Mn8O16",
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"energy": -900.16196853,
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"updated_at": "2021-11-28T01:37:24.295000Z",
"spacegroup": 22
},
{
"id": "mp-1196732",
"created_at": "2022-09-04T14:48:10.292449Z",
"structure_string": "Rb12 H24 I36 O108\n1.0\n8.157613 0.000000 -3.124894\n-8.133358 0.000000 -10.488473\n0.000000 25.999036 0.000000\nRb H I O\n12 24 36 108\ndirect\n0.422490 0.751996 0.073993 Rb\n0.077510 0.748004 0.573993 Rb\n0.577510 0.248004 0.926007 Rb\n0.922490 0.251996 0.426007 Rb\n0.681506 0.429994 0.075240 Rb\n0.818494 0.070006 0.575240 Rb\n0.318494 0.570006 0.924760 Rb\n0.181506 0.929994 0.424760 Rb\n0.072250 0.098611 0.071663 Rb\n0.427750 0.401389 0.571663 Rb\n0.927750 0.901389 0.928337 Rb\n0.572250 0.598611 0.428337 Rb\n0.304515 0.340121 0.010345 H\n0.195485 0.159879 0.510345 H\n0.695485 0.659879 0.989655 H\n0.804515 0.840121 0.489655 H\n0.887607 0.280378 0.106942 H\n0.612393 0.219622 0.606942 H\n0.112393 0.719622 0.893058 H\n0.387607 0.780378 0.393058 H\n0.670556 0.016280 0.007023 H\n0.829444 0.483720 0.507023 H\n0.329444 0.983720 0.992977 H\n0.170556 0.516280 0.492977 H\n0.245178 0.944986 0.103829 H\n0.254822 0.555014 0.603829 H\n0.754822 0.055014 0.896171 H\n0.745178 0.444986 0.396171 H\n0.085671 0.623285 0.047142 H\n0.414329 0.876715 0.547142 H\n0.914329 0.376715 0.952858 H\n0.585671 0.123285 0.452858 H\n0.043539 0.688047 0.000965 H\n0.456461 0.811953 0.500965 H\n0.956461 0.311953 0.999035 H\n0.543539 0.188047 0.499035 H\n0.411404 0.229812 0.195104 I\n0.088596 0.270188 0.695104 I\n0.588596 0.770188 0.804896 I\n0.911404 0.729812 0.304896 I\n0.010017 0.050331 0.297531 I\n0.489983 0.449669 0.797531 I\n0.989983 0.949669 0.702469 I\n0.510017 0.550331 0.202469 I\n0.024108 0.578985 0.182524 I\n0.475892 0.921015 0.682524 I\n0.975892 0.421015 0.817476 I\n0.524108 0.078985 0.317476 I\n0.766994 0.904396 0.194821 I\n0.733006 0.595604 0.694821 I\n0.233006 0.095604 0.805179 I\n0.266994 0.404396 0.305179 I\n0.883969 0.770194 0.085614 I\n0.616031 0.729806 0.585614 I\n0.116031 0.229806 0.914386 I\n0.383969 0.270194 0.414386 I\n0.194506 0.422680 0.083181 I\n0.305494 0.077320 0.583181 I\n0.805494 0.577320 0.916819 I\n0.694506 0.922680 0.416819 I\n0.904842 0.232137 0.198737 I\n0.595158 0.267863 0.698737 I\n0.095158 0.767863 0.801263 I\n0.404842 0.732137 0.301263 I\n0.556557 0.092591 0.080627 I\n0.943443 0.407409 0.580627 I\n0.443443 0.907409 0.919373 I\n0.056557 0.592591 0.419373 I\n0.265067 0.896598 0.195387 I\n0.234933 0.603402 0.695387 I\n0.734933 0.103402 0.804613 I\n0.765067 0.396598 0.304613 I\n0.499388 0.363391 0.170558 O\n0.000612 0.136609 0.670558 O\n0.500612 0.636609 0.829442 O\n0.999388 0.863391 0.329442 O\n0.585517 0.201348 0.224972 O\n0.914483 0.298652 0.724972 O\n0.414483 0.798652 0.775028 O\n0.085517 0.701348 0.275028 O\n0.390423 0.162887 0.131807 O\n0.109577 0.337113 0.631807 O\n0.609577 0.837113 0.868193 O\n0.890423 0.662887 0.368193 O\n0.956731 0.065726 0.363668 O\n0.543269 0.434274 0.863668 O\n0.043269 0.934274 0.636332 O\n0.456731 0.565726 0.136332 O\n0.044582 0.187110 0.273049 O\n0.455418 0.312890 0.773049 O\n0.955418 0.812890 0.726951 O\n0.544582 0.687110 0.226951 O\n0.800197 0.997014 0.270704 O\n0.699803 0.502986 0.770704 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H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 N\n0.239897 0.626251 0.464034 N\n0.857691 0.080576 0.922494 O\n0.142309 0.919424 0.077506 O\n0.981034 0.192783 0.957561 O\n0.018966 0.807217 0.042439 O\n0.986659 0.140369 0.717897 O\n0.013342 0.859631 0.282103 O\n0.861781 0.373823 0.777419 O\n0.138219 0.626177 0.222581 O\n0.120005 0.306246 0.537766 O\n0.879995 0.693754 0.462234 O\n0.862289 0.434618 0.579028 O\n0.137711 0.565382 0.420972 O\n0.143199 0.046547 0.858755 O\n0.856801 0.953453 0.141245 O\n0.170181 0.119770 0.806794 O\n0.829819 0.880230 0.193206 O\n0.060242 0.474041 0.657707 O\n0.939758 0.525959 0.342293 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.42365138892945,
"density_atomic": 0.06140038505931546,
"volume": 2899.0046207046457,
"volume_molar": 9.807985331333587,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -924.12129091,
"energy_per_atom": -5.1916926455617975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.22329091,
"band_gap": 0.0442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.590000Z",
"spacegroup": 2
}
]
}