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{
"id": "mp-777618",
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"structure_string": "Na32 Co16 O40\n1.0\n9.698305 0.000000 0.000000\n0.000000 10.790806 0.000000\n0.000000 0.359572 11.515509\nNa Co O\n32 16 40\ndirect\n0.333377 0.979462 0.740822 Na\n0.166623 0.979462 0.240822 Na\n0.129607 0.928091 0.952991 Na\n0.615495 0.900583 0.946916 Na\n0.370393 0.928091 0.452991 Na\n0.884505 0.900583 0.446916 Na\n0.587685 0.818157 0.661020 Na\n0.912315 0.818157 0.161020 Na\n0.361064 0.688083 0.831852 Na\n0.138936 0.688083 0.331852 Na\n0.872153 0.600695 0.528401 Na\n0.627847 0.600695 0.028401 Na\n0.371985 0.569278 0.568867 Na\n0.128015 0.569278 0.068867 Na\n0.092374 0.529269 0.741346 Na\n0.592374 0.470731 0.758654 Na\n0.407626 0.529269 0.241346 Na\n0.907626 0.470731 0.258654 Na\n0.871985 0.430722 0.931133 Na\n0.628015 0.430722 0.431133 Na\n0.372153 0.399305 0.971599 Na\n0.127847 0.399305 0.471599 Na\n0.861064 0.311917 0.668148 Na\n0.638936 0.311917 0.168148 Na\n0.087685 0.181843 0.838980 Na\n0.412315 0.181843 0.338980 Na\n0.115495 0.099417 0.553084 Na\n0.629607 0.071909 0.547009 Na\n0.384505 0.099417 0.053084 Na\n0.870393 0.071909 0.047009 Na\n0.833377 0.020538 0.759178 Na\n0.666623 0.020538 0.259178 Na\n0.026067 0.836334 0.726698 Co\n0.473933 0.836334 0.226698 Co\n0.180480 0.770415 0.565593 Co\n0.319520 0.770415 0.065593 Co\n0.932869 0.731718 0.935760 Co\n0.567131 0.731718 0.435760 Co\n0.783860 0.664730 0.768903 Co\n0.716140 0.664730 0.268903 Co\n0.283860 0.335270 0.731097 Co\n0.216140 0.335270 0.231097 Co\n0.432869 0.268282 0.564240 Co\n0.067131 0.268282 0.064240 Co\n0.680480 0.229585 0.934407 Co\n0.819520 0.229585 0.434407 Co\n0.526067 0.163666 0.773302 Co\n0.973933 0.163666 0.273302 Co\n0.091593 0.985190 0.749215 O\n0.408407 0.985190 0.249215 O\n0.368109 0.884547 0.960347 O\n0.878341 0.885558 0.953476 O\n0.131891 0.884547 0.460347 O\n0.621659 0.885558 0.453476 O\n0.858810 0.798824 0.666823 O\n0.339868 0.791941 0.637793 O\n0.641190 0.798824 0.166823 O\n0.160132 0.791941 0.137793 O\n0.089540 0.715999 0.849220 O\n0.622331 0.693839 0.831074 O\n0.410460 0.715999 0.349220 O\n0.877669 0.693839 0.331074 O\n0.125958 0.616602 0.546077 O\n0.611230 0.615419 0.537155 O\n0.374042 0.616602 0.046077 O\n0.888770 0.615419 0.037155 O\n0.848238 0.517433 0.736608 O\n0.651762 0.517433 0.236608 O\n0.348238 0.482567 0.763392 O\n0.151762 0.482567 0.263392 O\n0.111230 0.384581 0.962845 O\n0.625958 0.383398 0.953923 O\n0.388770 0.384581 0.462845 O\n0.874042 0.383398 0.453923 O\n0.122331 0.306161 0.668926 O\n0.589540 0.284001 0.650780 O\n0.377669 0.306161 0.168926 O\n0.910460 0.284001 0.150780 O\n0.839868 0.208059 0.862207 O\n0.358810 0.201176 0.833177 O\n0.660132 0.208059 0.362207 O\n0.141190 0.201176 0.333177 O\n0.378341 0.114442 0.546524 O\n0.868109 0.115453 0.539653 O\n0.121659 0.114442 0.046524 O\n0.631891 0.115453 0.039653 O\n0.591593 0.014810 0.750785 O\n0.908407 0.014810 0.250785 O\n",
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{
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{
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{
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"structure_string": "Fe12 Te16 O48\n1.0\n7.468346 0.000000 0.000000\n0.000000 9.309622 0.000000\n0.000000 5.116283 15.301716\nFe Te O\n12 16 48\ndirect\n0.868174 0.326169 0.302736 Fe\n0.131826 0.673831 0.697264 Fe\n0.378050 0.422876 0.594844 Fe\n0.630191 0.683039 0.693077 Fe\n0.369809 0.316961 0.306923 Fe\n0.869809 0.683039 0.193077 Fe\n0.878050 0.577124 0.905156 Fe\n0.631826 0.326169 0.802736 Fe\n0.621950 0.577124 0.405156 Fe\n0.368174 0.673831 0.197264 Fe\n0.121950 0.422876 0.094844 Fe\n0.130191 0.316961 0.806923 Fe\n0.387671 0.016578 0.754867 Te\n0.620370 0.449209 0.136225 Te\n0.612329 0.983422 0.245133 Te\n0.358856 0.167866 0.034057 Te\n0.641144 0.832134 0.965943 Te\n0.858856 0.832134 0.465943 Te\n0.372154 0.821029 0.490163 Te\n0.627846 0.178971 0.509837 Te\n0.379630 0.550791 0.863775 Te\n0.112329 0.016578 0.254867 Te\n0.141144 0.167866 0.534057 Te\n0.120370 0.550791 0.363775 Te\n0.872154 0.178971 0.009837 Te\n0.879630 0.449209 0.636225 Te\n0.887671 0.983422 0.745133 Te\n0.127846 0.821029 0.990163 Te\n0.611049 0.380834 0.511219 O\n0.881655 0.322355 0.763320 O\n0.366735 0.379516 0.005594 O\n0.442135 0.868762 0.882544 O\n0.166383 0.175877 0.115390 O\n0.866735 0.620484 0.494406 O\n0.198398 0.118664 0.791107 O\n0.076175 0.850292 0.739950 O\n0.801602 0.881336 0.208893 O\n0.557865 0.131238 0.117456 O\n0.698398 0.881336 0.708893 O\n0.888951 0.380834 0.011219 O\n0.423825 0.850292 0.239950 O\n0.388951 0.619166 0.488781 O\n0.394048 0.528280 0.329151 O\n0.381655 0.677645 0.736680 O\n0.818128 0.197448 0.427318 O\n0.618345 0.322355 0.263320 O\n0.633265 0.620484 0.994406 O\n0.666383 0.824123 0.384610 O\n0.833617 0.824123 0.884610 O\n0.942135 0.131238 0.617456 O\n0.156783 0.461255 0.673323 O\n0.181872 0.802552 0.572682 O\n0.318128 0.802552 0.072682 O\n0.333617 0.175877 0.615390 O\n0.118345 0.677645 0.236680 O\n0.382103 0.358338 0.837392 O\n0.117897 0.358338 0.337392 O\n0.105952 0.528280 0.829151 O\n0.882103 0.641662 0.662608 O\n0.133265 0.379516 0.505594 O\n0.301602 0.118664 0.291107 O\n0.057865 0.868762 0.382544 O\n0.681872 0.197448 0.927318 O\n0.617897 0.641662 0.162608 O\n0.111049 0.619166 0.988781 O\n0.427616 0.191288 0.433114 O\n0.343217 0.461255 0.173323 O\n0.894048 0.471720 0.170849 O\n0.927616 0.808712 0.066886 O\n0.576175 0.149708 0.760050 O\n0.843217 0.538745 0.326677 O\n0.605952 0.471720 0.670849 O\n0.923825 0.149708 0.260050 O\n0.656783 0.538745 0.826677 O\n0.072384 0.191288 0.933114 O\n0.572384 0.808712 0.566886 O\n",
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"id": "mp-756693",
"created_at": "2022-09-04T14:42:03.152396Z",
"structure_string": "Fe13 O15\n1.0\n5.304176 0.000000 0.000000\n0.756947 6.841792 0.000000\n2.490520 2.446247 8.368223\nFe O\n13 15\ndirect\n0.252466 0.598327 0.438244 Fe\n0.607663 0.586690 0.099106 Fe\n0.802930 0.789975 0.294219 Fe\n0.117293 0.774286 0.975341 Fe\n0.460404 0.793074 0.637365 Fe\n0.000000 0.000000 0.500000 Fe\n0.882707 0.225714 0.024659 Fe\n0.318036 0.018721 0.170616 Fe\n0.539596 0.206926 0.362635 Fe\n0.681964 0.981279 0.829384 Fe\n0.197070 0.210025 0.705781 Fe\n0.392337 0.413310 0.900894 Fe\n0.747534 0.401673 0.561756 Fe\n0.520277 0.716936 0.870826 O\n0.720835 0.904685 0.067084 O\n0.848376 0.717535 0.515215 O\n0.071657 0.925101 0.735284 O\n0.198393 0.733332 0.205325 O\n0.412450 0.909484 0.389637 O\n0.587550 0.090516 0.610363 O\n0.279165 0.095315 0.932916 O\n0.928343 0.074899 0.264716 O\n0.479723 0.283064 0.129174 O\n0.650655 0.512315 0.336170 O\n0.801607 0.266668 0.794675 O\n0.151624 0.282465 0.484785 O\n0.349345 0.487685 0.663830 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.281951338778727,
"density_atomic": 0.09220128915174636,
"volume": 303.6833894363142,
"volume_molar": 6.531514705926362,
"formula_full": "Fe13 O15",
"formula_reduced": "Fe13O15",
"formula_anonymous": "A13B15",
"energy": -225.92471347,
"energy_per_atom": -8.068739766785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.29171347,
"band_gap": 0.9051,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9998537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.925000Z",
"spacegroup": 2
}
]
}