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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:39:26.170314Z",
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"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",
"nsites": 140,
"nelements": 3,
"elements": [
"Rb",
"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",
"formula_anonymous": "A8B11C16",
"energy": -900.16196853,
"energy_per_atom": -6.4297283466428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.81796853,
"band_gap": 0.1485999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 140.5399178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.295000Z",
"spacegroup": 22
},
{
"id": "mp-1099742",
"created_at": "2022-09-04T14:41:29.974491Z",
"structure_string": "Ba8 Sr24 Co12 Cu20 O80\n1.0\n0.038929 0.007000 11.140569\n11.110069 0.003471 0.036851\n-5.567669 16.107334 -5.580260\nBa Sr Co Cu O\n8 24 12 20 80\ndirect\n0.308580 0.057314 0.118741 Ba\n0.306780 0.557422 0.118009 Ba\n0.808354 0.060974 0.120124 Ba\n0.807785 0.555713 0.120315 Ba\n0.186525 0.943139 0.876483 Ba\n0.060322 0.811140 0.119016 Ba\n0.556233 0.310638 0.119333 Ba\n0.933897 0.687267 0.875379 Ba\n0.300211 0.057681 0.611916 Sr\n0.306308 0.554971 0.609632 Sr\n0.805188 0.056248 0.610200 Sr\n0.804126 0.556224 0.609228 Sr\n0.192661 0.444937 0.389908 Sr\n0.188204 0.439055 0.884975 Sr\n0.190055 0.947723 0.390333 Sr\n0.696769 0.440236 0.389539 Sr\n0.694851 0.439746 0.885209 Sr\n0.695403 0.948086 0.389486 Sr\n0.690283 0.941076 0.884415 Sr\n0.056812 0.312702 0.111055 Sr\n0.056106 0.308310 0.609750 Sr\n0.052171 0.806798 0.609197 Sr\n0.560915 0.303091 0.613010 Sr\n0.555612 0.805008 0.112869 Sr\n0.553754 0.798637 0.611129 Sr\n0.443389 0.191811 0.391414 Sr\n0.438428 0.189878 0.884470 Sr\n0.441652 0.693785 0.390970 Sr\n0.445522 0.693601 0.883599 Sr\n0.951669 0.199036 0.393370 Sr\n0.944547 0.198512 0.885709 Sr\n0.944354 0.702522 0.392597 Sr\n0.991288 0.001853 0.992437 Co\n0.994084 0.495519 0.990302 Co\n0.492879 0.996417 0.991943 Co\n0.499465 0.999386 0.501526 Co\n0.491947 0.491751 0.985411 Co\n0.497784 0.494695 0.496864 Co\n0.241768 0.740343 0.985935 Co\n0.249625 0.752236 0.501504 Co\n0.744460 0.246007 0.987235 Co\n0.753075 0.251486 0.501771 Co\n0.745068 0.746029 0.995337 Co\n0.749501 0.750847 0.497235 Co\n0.000477 0.004281 0.502060 Cu\n0.002020 0.502235 0.501035 Cu\n0.244755 0.248277 0.993049 Cu\n0.253388 0.251021 0.501998 Cu\n0.120813 0.110761 0.255697 Cu\n0.111481 0.103609 0.744386 Cu\n0.120514 0.604672 0.255472 Cu\n0.117722 0.592214 0.745014 Cu\n0.620348 0.101314 0.254008 Cu\n0.612557 0.098633 0.746813 Cu\n0.619839 0.612422 0.259174 Cu\n0.611156 0.598662 0.748543 Cu\n0.366243 0.397449 0.256143 Cu\n0.366058 0.397776 0.747896 Cu\n0.375928 0.899254 0.258767 Cu\n0.367402 0.897011 0.745754 Cu\n0.874535 0.403274 0.258763 Cu\n0.863684 0.392947 0.745272 Cu\n0.865246 0.898631 0.253028 Cu\n0.857844 0.905145 0.747016 Cu\n0.123757 0.126275 0.497917 O\n0.107721 0.119634 0.996347 O\n0.127506 0.633085 0.495707 O\n0.115485 0.618332 0.992440 O\n0.622192 0.119272 0.495157 O\n0.611416 0.108730 0.991389 O\n0.614380 0.612184 0.496021 O\n0.611681 0.612535 0.993680 O\n0.120465 0.373037 0.997842 O\n0.131331 0.378793 0.505214 O\n0.134058 0.864249 0.996660 O\n0.126984 0.878888 0.506453 O\n0.627389 0.360501 0.996442 O\n0.631513 0.367364 0.503467 O\n0.629966 0.862506 0.999392 O\n0.622935 0.872231 0.506231 O\n0.378410 0.115130 0.498266 O\n0.367798 0.122981 0.992597 O\n0.371647 0.618013 0.495414 O\n0.364964 0.631328 0.992674 O\n0.867107 0.131461 0.496479 O\n0.860866 0.131775 0.994329 O\n0.865199 0.629623 0.497914 O\n0.861551 0.628234 0.993485 O\n0.380665 0.383841 0.996315 O\n0.388728 0.380596 0.506333 O\n0.386682 0.878780 0.997029 O\n0.372046 0.871529 0.506380 O\n0.875186 0.379186 0.996832 O\n0.876595 0.381414 0.506729 O\n0.879587 0.886305 0.999017 O\n0.873790 0.883105 0.505601 O\n0.071934 0.093616 0.143701 O\n0.066200 0.089709 0.633656 O\n0.070531 0.578879 0.143376 O\n0.079735 0.588683 0.635946 O\n0.570638 0.075802 0.140902 O\n0.576824 0.083001 0.636190 O\n0.574573 0.594541 0.149022 O\n0.578457 0.582302 0.638922 O\n0.438128 0.407558 0.366594 O\n0.441563 0.412570 0.860521 O\n0.440485 0.910470 0.369330 O\n0.437627 0.912255 0.857794 O\n0.941317 0.415934 0.369393 O\n0.934844 0.415606 0.857661 O\n0.934066 0.914020 0.363910 O\n0.925386 0.928791 0.861492 O\n0.318422 0.313047 0.143972 O\n0.326190 0.304929 0.636623 O\n0.336127 0.813688 0.147941 O\n0.329185 0.797822 0.636397 O\n0.833783 0.314893 0.148019 O\n0.815669 0.296561 0.634503 O\n0.818764 0.809053 0.139396 O\n0.822699 0.803048 0.637813 O\n0.190346 0.202252 0.367266 O\n0.182452 0.194092 0.856559 O\n0.194770 0.704668 0.364942 O\n0.189702 0.685691 0.858095 O\n0.697396 0.200848 0.362765 O\n0.688483 0.194956 0.859042 O\n0.689471 0.707585 0.370951 O\n0.675371 0.695673 0.861200 O\n0.472354 0.046425 0.264180 O\n0.453977 0.052304 0.747853 O\n0.472445 0.538360 0.262733 O\n0.450614 0.548609 0.746622 O\n0.974122 0.039688 0.262055 O\n0.955193 0.050288 0.748398 O\n0.972057 0.550523 0.265773 O\n0.958065 0.528959 0.735520 O\n0.208591 0.452855 0.253249 O\n0.204416 0.438845 0.747827 O\n0.225762 0.973079 0.261298 O\n0.208950 0.960940 0.736131 O\n0.723630 0.471614 0.261672 O\n0.707867 0.453216 0.751024 O\n0.706595 0.947784 0.250973 O\n0.696201 0.943623 0.746277 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.3785939783534795,
"density_atomic": 0.07220691545247951,
"volume": 1994.268818957772,
"volume_molar": 8.340116347946292,
"formula_full": "Ba8 Sr24 Co12 Cu20 O80",
"formula_reduced": "Ba2Sr6Co3(CuO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -899.82186225,
"energy_per_atom": -6.248762932291666,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -825.2058622499999,
"band_gap": 0.0476999999999998,
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"is_magnetic": true,
"total_magnetization": 39.8776989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.588000Z",
"spacegroup": 1
}
]
}