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"updated_at": "2021-11-28T01:34:28.454000Z",
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},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 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B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 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"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
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"energy": -1642.10337562,
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"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-728513",
"created_at": "2022-09-04T14:41:59.772763Z",
"structure_string": "Sb32 S56 N16\n1.0\n10.405624 0.000000 0.000000\n0.000000 13.068603 0.000000\n0.000000 0.000000 25.994565\nSb S N\n32 56 16\ndirect\n0.023299 0.690753 0.262723 Sb\n0.976701 0.190753 0.237277 Sb\n0.476701 0.309247 0.762723 Sb\n0.523299 0.809247 0.737277 Sb\n0.976701 0.309247 0.737277 Sb\n0.023299 0.809247 0.762723 Sb\n0.523299 0.690753 0.237277 Sb\n0.476701 0.190753 0.262723 Sb\n0.152131 0.410415 0.172368 Sb\n0.847869 0.910415 0.327632 Sb\n0.347869 0.589585 0.672368 Sb\n0.652131 0.089585 0.827632 Sb\n0.847869 0.589585 0.827632 Sb\n0.152131 0.089585 0.672368 Sb\n0.652131 0.410415 0.327632 Sb\n0.347869 0.910415 0.172368 Sb\n0.280101 0.403536 0.329319 Sb\n0.719899 0.903536 0.170681 Sb\n0.219899 0.596464 0.829319 Sb\n0.780101 0.096464 0.670681 Sb\n0.719899 0.596464 0.670681 Sb\n0.280101 0.096464 0.829319 Sb\n0.780101 0.403536 0.170681 Sb\n0.219899 0.903536 0.329319 Sb\n0.034205 0.799206 0.129938 Sb\n0.965795 0.299206 0.370062 Sb\n0.465795 0.200794 0.629938 Sb\n0.534205 0.700794 0.870062 Sb\n0.965795 0.200794 0.870062 Sb\n0.034205 0.700794 0.629938 Sb\n0.534205 0.799206 0.370062 Sb\n0.465795 0.299206 0.129938 Sb\n0.466250 0.444592 0.385852 S\n0.533750 0.944592 0.114148 S\n0.033750 0.555408 0.885852 S\n0.966250 0.055408 0.614148 S\n0.533750 0.555408 0.614148 S\n0.466250 0.055408 0.885852 S\n0.966250 0.444592 0.114148 S\n0.033750 0.944592 0.385852 S\n0.970612 0.363800 0.278215 S\n0.029388 0.863800 0.221785 S\n0.529388 0.636200 0.778215 S\n0.470612 0.136200 0.721785 S\n0.029388 0.636200 0.721785 S\n0.970612 0.136200 0.778215 S\n0.470612 0.363800 0.221785 S\n0.529388 0.863800 0.278215 S\n0.149827 0.220500 0.175584 S\n0.850173 0.720500 0.324416 S\n0.350173 0.779500 0.675584 S\n0.649827 0.279500 0.824416 S\n0.850173 0.779500 0.824416 S\n0.149827 0.279500 0.675584 S\n0.649827 0.220500 0.324416 S\n0.350173 0.720500 0.175584 S\n0.139057 0.405726 0.405220 S\n0.860943 0.905726 0.094780 S\n0.360943 0.594274 0.905220 S\n0.639057 0.094274 0.594780 S\n0.860943 0.594274 0.594780 S\n0.139057 0.094274 0.905220 S\n0.639057 0.405726 0.094780 S\n0.360943 0.905726 0.405220 S\n0.296047 0.213677 0.324451 S\n0.703953 0.713677 0.175549 S\n0.203953 0.786323 0.824451 S\n0.796047 0.286323 0.675549 S\n0.703953 0.786323 0.675549 S\n0.296047 0.286323 0.824451 S\n0.796047 0.213677 0.175549 S\n0.203953 0.713677 0.324451 S\n0.017518 0.214590 0.518254 S\n0.982482 0.714590 0.981746 S\n0.482482 0.785410 0.018254 S\n0.517518 0.285410 0.481746 S\n0.982482 0.785410 0.481746 S\n0.017518 0.285410 0.018254 S\n0.517518 0.214590 0.981746 S\n0.482482 0.714590 0.518254 S\n0.799052 0.419625 0.402881 S\n0.200948 0.919625 0.097119 S\n0.700948 0.580375 0.902881 S\n0.299052 0.080375 0.597119 S\n0.200948 0.580375 0.597119 S\n0.799052 0.080375 0.902881 S\n0.299052 0.419625 0.097119 S\n0.700948 0.919625 0.402881 S\n0.976040 0.193940 0.046481 N\n0.023960 0.693940 0.453519 N\n0.523960 0.806060 0.546481 N\n0.476040 0.306060 0.953519 N\n0.023960 0.806060 0.953519 N\n0.976040 0.306060 0.546481 N\n0.476040 0.193940 0.453519 N\n0.523960 0.693940 0.046481 N\n0.058978 0.370083 0.984715 N\n0.941022 0.870083 0.515285 N\n0.441022 0.629917 0.484715 N\n0.558978 0.129917 0.015285 N\n0.941022 0.629917 0.015285 N\n0.058978 0.129917 0.484715 N\n0.558978 0.370083 0.515285 N\n0.441022 0.870083 0.984715 N\n",
"nsites": 104,
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"elements": [
"Sb",
"S",
"N"
],
"chemical_system": "N-S-Sb",
"density": 2.7790883117749003,
"density_atomic": 0.029420733158530308,
"volume": 3534.9221054284308,
"volume_molar": 20.469037013966894,
"formula_full": "Sb32 S56 N16",
"formula_reduced": "Sb4S7N2",
"formula_anonymous": "A2B4C7",
"energy": -480.7693044,
"energy_per_atom": -4.622781773076923,
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"formation_energy": null,
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"energy_uncorrected": -474.9933044,
"band_gap": 1.0889,
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"is_magnetic": false,
"total_magnetization": 0.0043882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.042000Z",
"spacegroup": 61
}
]
}