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{
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{
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{
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C\n0.420346 0.478450 0.635341 C\n0.579654 0.521550 0.364659 C\n0.366848 0.676514 0.815208 C\n0.633152 0.323486 0.184792 C\n0.866848 0.323486 0.684792 C\n0.133152 0.676514 0.315208 C\n0.599860 0.449832 0.788702 Br\n0.400140 0.550168 0.211298 Br\n0.099860 0.550168 0.711298 Br\n0.900140 0.449832 0.288702 Br\n0.841038 0.567604 0.818472 N\n0.158962 0.432396 0.181528 N\n0.341038 0.432396 0.681528 N\n0.658962 0.567604 0.318472 N\n0.842572 0.376612 0.626408 N\n0.157428 0.623388 0.373592 N\n0.342572 0.623388 0.873592 N\n0.657428 0.376612 0.126408 N\n0.953495 0.405947 0.859399 N\n0.046505 0.594053 0.140601 N\n0.453495 0.594053 0.640601 N\n0.546505 0.405947 0.359399 N\n0.785983 0.552892 0.697874 N\n0.214017 0.447108 0.302126 N\n0.285983 0.447108 0.802126 N\n0.714017 0.552892 0.197874 N\n0.849640 0.380423 0.750448 N\n0.150360 0.619577 0.249552 N\n0.349640 0.619577 0.749552 N\n0.650360 0.380423 0.250448 N\n0.824815 0.743874 0.758342 N\n0.175185 0.256126 0.241658 N\n0.324815 0.256126 0.741658 N\n0.675185 0.743874 0.258342 N\n0.573358 0.856318 0.637292 F\n0.426642 0.143682 0.362708 F\n0.073358 0.143682 0.862708 F\n0.926642 0.856318 0.137292 F\n0.088845 0.937953 0.635367 F\n0.911155 0.062047 0.364633 F\n0.588845 0.062047 0.864633 F\n0.411155 0.937953 0.135367 F\n0.806339 0.235616 0.970225 F\n0.193661 0.764384 0.029775 F\n0.306339 0.764384 0.529775 F\n0.693661 0.235616 0.470225 F\n0.611052 0.457789 0.515726 F\n0.388948 0.542211 0.484274 F\n0.111052 0.542211 0.984274 F\n0.888948 0.457789 0.015726 F\n0.639749 0.478270 0.973907 F\n0.360251 0.521730 0.026093 F\n0.139749 0.521730 0.526093 F\n0.860251 0.478270 0.473907 F\n0.445601 0.889982 0.916930 F\n0.554399 0.110018 0.083070 F\n0.945601 0.110018 0.583070 F\n0.054399 0.889982 0.416930 F\n0.149966 0.952692 0.772383 F\n0.850034 0.047308 0.227617 F\n0.649966 0.047308 0.727617 F\n0.350034 0.952692 0.272383 F\n0.388115 0.960175 0.472194 F\n0.611885 0.039825 0.527806 F\n0.888115 0.039825 0.027806 F\n0.111885 0.960175 0.972194 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"nsites": 176,
"nelements": 5,
"elements": [
"B",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-N",
"density": 1.9470831946903953,
"density_atomic": 0.07466456532987986,
"volume": 2357.209195853537,
"volume_molar": 8.065594078520686,
"formula_full": "B4 C96 Br4 N24 F48",
"formula_reduced": "BC24Br(NF2)6",
"formula_anonymous": "ABC6D12E24",
"energy": -1319.31255465,
"energy_per_atom": -7.496094060511364,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 1.4867,
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"total_magnetization": 0.0114188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 14
},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
"structure_string": "Rb20 Fe12 S24 O120\n1.0\n14.640128 0.000000 -0.727763\n0.000000 16.323667 0.000000\n-0.188938 0.000000 12.818059\nRb Fe S O\n20 12 24 120\ndirect\n0.475779 0.747653 0.742517 Rb\n0.975779 0.752347 0.242517 Rb\n0.524221 0.252347 0.257483 Rb\n0.024221 0.247653 0.757483 Rb\n0.691849 0.903791 0.923781 Rb\n0.191849 0.596209 0.423781 Rb\n0.308151 0.096209 0.076219 Rb\n0.808151 0.403791 0.576219 Rb\n0.687509 0.606643 0.936961 Rb\n0.187509 0.893357 0.436961 Rb\n0.312491 0.393357 0.063039 Rb\n0.812491 0.106643 0.563039 Rb\n0.628059 0.569175 0.338876 Rb\n0.128059 0.930825 0.838876 Rb\n0.371941 0.430825 0.661124 Rb\n0.871941 0.069175 0.161124 Rb\n0.628416 0.935426 0.341554 Rb\n0.128416 0.564574 0.841554 Rb\n0.371584 0.064574 0.658446 Rb\n0.871584 0.435426 0.158446 Rb\n0.273245 0.750124 0.984649 Fe\n0.773245 0.749876 0.484649 Fe\n0.726755 0.249876 0.015351 Fe\n0.226755 0.250124 0.515351 Fe\n0.403053 0.857595 0.166496 Fe\n0.903053 0.642405 0.666496 Fe\n0.596947 0.142405 0.833504 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O\n0.799202 0.343850 0.960372 O\n0.299202 0.156150 0.460372 O\n0.177833 0.521276 0.105397 O\n0.677833 0.978724 0.605397 O\n0.822167 0.478724 0.894603 O\n0.322167 0.021276 0.394603 O\n0.117559 0.639177 0.197697 O\n0.617559 0.860823 0.697697 O\n0.882441 0.360823 0.802303 O\n0.382441 0.139177 0.302303 O\n0.387914 0.575478 0.038341 O\n0.887914 0.924522 0.538341 O\n0.612086 0.424522 0.961659 O\n0.112086 0.075478 0.461659 O\n0.344746 0.670431 0.896210 O\n0.844746 0.829569 0.396210 O\n0.655254 0.329569 0.103790 O\n0.155254 0.170431 0.603790 O\n0.333926 0.523208 0.869397 O\n0.833926 0.976792 0.369397 O\n0.666074 0.476792 0.130603 O\n0.166074 0.023208 0.630603 O\n0.482880 0.592722 0.888394 O\n0.982880 0.907278 0.388394 O\n0.517120 0.407278 0.111606 O\n0.017120 0.092722 0.611606 O\n0.363206 0.754459 0.106100 O\n0.863206 0.745541 0.606100 O\n0.636794 0.245541 0.893900 O\n0.136794 0.254459 0.393900 O\n0.179072 0.745448 0.864076 O\n0.679072 0.754552 0.364076 O\n0.820928 0.254552 0.135924 O\n0.320928 0.245448 0.635924 O\n0.447264 0.950086 0.237617 O\n0.947264 0.549914 0.737617 O\n0.552736 0.049914 0.762383 O\n0.052736 0.450086 0.262383 O\n0.449711 0.537977 0.230345 O\n0.949711 0.962023 0.730345 O\n0.550289 0.462023 0.769655 O\n0.050289 0.037977 0.269655 O\n0.834115 0.646208 0.118737 O\n0.334115 0.853792 0.618737 O\n0.165885 0.353792 0.881263 O\n0.665885 0.146208 0.381263 O\n0.340862 0.637166 0.613227 O\n0.840862 0.862834 0.113227 O\n0.659138 0.362834 0.386773 O\n0.159138 0.137166 0.886773 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-Rb-S",
"density": 2.7498150655465046,
"density_atomic": 0.05749712600033022,
"volume": 3061.0225630927916,
"volume_molar": 10.4738117866368,
"formula_full": "Rb20 Fe12 S24 O120",
"formula_reduced": "Rb5Fe3(SO5)6",
"formula_anonymous": "A3B5C6D30",
"energy": -1091.62109464,
"energy_per_atom": -6.202392583181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -982.10909464,
"band_gap": 0.0101999999999999,
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"total_magnetization": 28.0983971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.206000Z",
"spacegroup": 14
}
]
}