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{
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{
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{
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{
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0.325116 0.623476 Bi\n0.640672 0.674884 0.876524 Bi\n0.597559 0.507935 0.389364 H\n0.089624 0.492065 0.110636 H\n0.402441 0.492065 0.610636 H\n0.910376 0.507935 0.889364 H\n0.469664 0.456761 0.418926 H\n0.012903 0.543239 0.081074 H\n0.530336 0.543239 0.581074 H\n0.987097 0.456761 0.918926 H\n0.569837 0.647363 0.407971 H\n0.922474 0.352637 0.092029 H\n0.430163 0.352637 0.592029 H\n0.077525 0.647363 0.907971 H\n0.792949 0.380559 0.461073 H\n0.412390 0.619441 0.038927 H\n0.207051 0.619441 0.538927 H\n0.587610 0.380559 0.961073 H\n0.609296 0.299566 0.442029 H\n0.309730 0.700434 0.057971 H\n0.390704 0.700434 0.557971 H\n0.690270 0.299566 0.942029 H\n0.794118 0.347876 0.424612 H\n0.446242 0.652124 0.075388 H\n0.205882 0.652124 0.575388 H\n0.553758 0.347876 0.924612 H\n0.736422 0.764855 0.466387 H\n0.971566 0.235145 0.033613 H\n0.263578 0.235145 0.533613 H\n0.028434 0.764855 0.966387 H\n0.613677 0.577233 0.477984 H\n0.036444 0.422767 0.022016 H\n0.386323 0.422767 0.522016 H\n0.963556 0.577233 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H\n0.945826 0.419546 0.848682 H\n0.844929 0.299179 0.296414 H\n0.545750 0.700821 0.203586 H\n0.155071 0.700821 0.703586 H\n0.454250 0.299179 0.796414 H\n0.634904 0.221153 0.290209 H\n0.413751 0.778847 0.209791 H\n0.365096 0.778847 0.709791 H\n0.586249 0.221153 0.790209 H\n0.766457 0.407407 0.279126 H\n0.359050 0.592593 0.220874 H\n0.233543 0.592593 0.720874 H\n0.640950 0.407407 0.779126 H\n0.620767 0.605719 0.280452 H\n0.015048 0.394281 0.219548 H\n0.379233 0.394281 0.719548 H\n0.984952 0.605719 0.780452 H\n0.630149 0.785636 0.277720 H\n0.844514 0.214364 0.222280 H\n0.369851 0.214364 0.722280 H\n0.155486 0.785636 0.777720 H\n0.771466 0.747030 0.259636 H\n0.024436 0.252970 0.240364 H\n0.228534 0.252970 0.740364 H\n0.975564 0.747030 0.759636 H\n0.061676 0.008725 0.282728 H\n0.052951 0.991275 0.217272 H\n0.938324 0.991275 0.717272 H\n0.947049 0.008725 0.782728 H\n0.920747 0.060961 0.296689 H\n0.859785 0.939039 0.203311 H\n0.079253 0.939039 0.703311 H\n0.140215 0.060961 0.796689 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C\n0.023410 0.726814 0.779238 C\n0.990047 0.000806 0.301414 C\n0.989241 0.999194 0.198586 C\n0.009953 0.999194 0.698586 C\n0.010759 0.000806 0.801414 C\n0.722949 0.806880 0.341589 C\n0.916069 0.193120 0.158411 C\n0.277051 0.193120 0.658411 C\n0.083931 0.806880 0.841589 C\n0.080828 0.715394 0.259850 C\n0.365434 0.284606 0.240150 C\n0.919172 0.284606 0.740150 C\n0.634566 0.715394 0.759850 C\n0.171865 0.561333 0.306485 C\n0.610533 0.438667 0.193515 C\n0.828135 0.438667 0.693515 C\n0.389467 0.561333 0.806485 C\n0.303168 0.896706 0.307010 C\n0.406462 0.103294 0.192990 C\n0.696832 0.103294 0.692990 C\n0.593538 0.896706 0.807010 C\n0.582914 0.544951 0.410357 C\n0.037963 0.455049 0.089643 C\n0.417086 0.455049 0.589643 C\n0.962037 0.544951 0.910357 C\n0.936400 0.702078 0.418203 N\n0.234322 0.297922 0.081797 N\n0.063600 0.297922 0.581797 N\n0.765678 0.702078 0.918203 N\n0.060294 0.832875 0.432544 N\n0.227419 0.167125 0.067456 N\n0.939706 0.167125 0.567456 N\n0.772581 0.832875 0.932544 N\n0.875589 0.574241 0.338810 N\n0.301348 0.425759 0.161190 N\n0.124411 0.425759 0.661190 N\n0.698652 0.574241 0.838810 N\n0.944369 0.693182 0.317999 N\n0.251187 0.306818 0.182001 N\n0.055631 0.306818 0.682001 N\n0.748813 0.693182 0.817999 N\n0.100048 0.459370 0.387807 Cl\n0.640679 0.540630 0.112193 Cl\n0.899952 0.540630 0.612193 Cl\n0.359321 0.459370 0.887807 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
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"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
"id": "mp-727393",
"created_at": "2022-09-04T14:42:59.193288Z",
"structure_string": "Ca4 Mn2 Al4 Si8 B2 O30\n1.0\n7.324374 0.000000 0.000000\n1.312826 8.767896 0.000000\n2.187019 0.000589 9.066518\nCa Mn Al Si B O\n4 2 4 8 2 30\ndirect\n0.245917 0.391974 0.670343 Ca\n0.754083 0.608026 0.329657 Ca\n0.833690 0.105206 0.910081 Ca\n0.166310 0.894794 0.089919 Ca\n0.232622 0.118344 0.401652 Mn\n0.767378 0.881656 0.598348 Mn\n0.949857 0.258689 0.180415 Al\n0.050143 0.741311 0.819585 Al\n0.656511 0.417358 0.060529 Al\n0.343489 0.582642 0.939471 Al\n0.784393 0.223355 0.547046 Si\n0.215607 0.776645 0.452954 Si\n0.777509 0.518288 0.725538 Si\n0.222491 0.481712 0.274462 Si\n0.303044 0.013319 0.740723 Si\n0.696956 0.986681 0.259277 Si\n0.359328 0.229212 0.979773 Si\n0.640672 0.770788 0.020227 Si\n0.536004 0.289684 0.368221 B\n0.463996 0.710316 0.631779 B\n0.946944 0.170739 0.399364 O\n0.053056 0.829261 0.600636 O\n0.577822 0.303625 0.518534 O\n0.422178 0.696375 0.481466 O\n0.852948 0.345927 0.645630 O\n0.147052 0.654073 0.354370 O\n0.974719 0.571718 0.738168 O\n0.025281 0.428282 0.261832 O\n0.672398 0.636248 0.613349 O\n0.327602 0.363752 0.386651 O\n0.617801 0.497832 0.873680 O\n0.382199 0.502168 0.126320 O\n0.470743 0.875947 0.657178 O\n0.529257 0.124053 0.342822 O\n0.124611 0.941063 0.843837 O\n0.875389 0.058937 0.156163 O\n0.230446 0.135829 0.625340 O\n0.769554 0.864171 0.374660 O\n0.408302 0.095616 0.848085 O\n0.591698 0.904384 0.151915 O\n0.558784 0.236264 0.023917 O\n0.441216 0.763736 0.976083 O\n0.290564 0.386520 0.899863 O\n0.709436 0.613480 0.100137 O\n0.205475 0.166290 0.122048 O\n0.794525 0.833710 0.877952 O\n0.673066 0.357157 0.261169 O\n0.326934 0.642843 0.738831 O\n0.896780 0.316410 0.005430 O\n0.103220 0.683590 0.994570 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
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"Mn",
"Al",
"Si",
"B",
"O"
],
"chemical_system": "Al-B-Ca-Mn-O-Si",
"density": 3.1497054927265498,
"density_atomic": 0.08587437200747584,
"volume": 582.2458881637845,
"volume_molar": 7.012733390907056,
"formula_full": "Ca4 Mn2 Al4 Si8 B2 O30",
"formula_reduced": "Ca2MnAl2Si4BO15",
"formula_anonymous": "ABC2D2E4F15",
"energy": -400.89865936000007,
"energy_per_atom": -8.0179731872,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.720000Z",
"spacegroup": 2
}
]
}