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{
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{
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"structure_string": "Na4 B12 H16 O28\n1.0\n8.887491 4.942383 -2.254594\n-8.887491 4.942383 2.254594\n-0.001273 0.000000 6.230245\nNa B H O\n4 12 16 28\ndirect\n0.936694 0.590982 0.599550 Na\n0.590982 0.936693 0.900449 Na\n0.063306 0.409017 0.400449 Na\n0.409017 0.063306 0.099550 Na\n0.675667 0.717187 0.484263 B\n0.717187 0.675667 0.015736 B\n0.324333 0.282812 0.515736 B\n0.282812 0.324332 0.984263 B\n0.995444 0.802343 0.002058 B\n0.802343 0.995444 0.497942 B\n0.004555 0.197656 0.997941 B\n0.510546 0.829398 0.445100 B\n0.829398 0.510546 0.054899 B\n0.489453 0.170601 0.554899 B\n0.170601 0.489453 0.945100 B\n0.197656 0.004555 0.502058 B\n0.634017 0.130840 0.447384 H\n0.031019 0.131608 0.526507 H\n0.131608 0.031019 0.973492 H\n0.868391 0.968980 0.026508 H\n0.365982 0.869159 0.552616 H\n0.869159 0.365982 0.947383 H\n0.130840 0.634017 0.052616 H\n0.968981 0.868391 0.473492 H\n0.757873 0.364985 0.334873 H\n0.635015 0.242126 0.834873 H\n0.242127 0.635014 0.665126 H\n0.614507 0.492338 0.501819 H\n0.492338 0.614506 0.998180 H\n0.385493 0.507661 0.498180 H\n0.507662 0.385493 0.001820 H\n0.364985 0.757873 0.165126 H\n0.936707 0.136246 0.519839 O\n0.132919 0.190669 0.982288 O\n0.190669 0.132919 0.517711 O\n0.867080 0.809330 0.017712 O\n0.809330 0.867080 0.482288 O\n0.975784 0.662843 0.998568 O\n0.337156 0.024216 0.498568 O\n0.136246 0.936706 0.980160 O\n0.662843 0.975784 0.501432 O\n0.303994 0.465115 0.985214 O\n0.465116 0.303994 0.514785 O\n0.024216 0.337156 0.001432 O\n0.063293 0.863753 0.480161 O\n0.595614 0.202656 0.402526 O\n0.404386 0.797343 0.597474 O\n0.797343 0.404386 0.902525 O\n0.202656 0.595613 0.097474 O\n0.458267 0.857425 0.213296 O\n0.857425 0.458267 0.286704 O\n0.541733 0.142574 0.786704 O\n0.142574 0.541732 0.713295 O\n0.704054 0.602464 0.494511 O\n0.602464 0.704054 0.005489 O\n0.295945 0.397535 0.505489 O\n0.397536 0.295945 0.994510 O\n0.696006 0.534884 0.014785 O\n0.863753 0.063293 0.019839 O\n0.534884 0.696006 0.485215 O\n",
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{
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"structure_string": "Na5 H29 I2 O24\n1.0\n8.035751 0.235874 4.089240\n-0.225732 8.822903 1.995342\n0.609903 0.247856 8.503735\nNa H I O\n5 29 2 24\ndirect\n0.239753 0.106617 0.146922 Na\n0.760246 0.893383 0.853078 Na\n0.000000 0.000000 0.000000 Na\n0.268390 0.368215 0.373044 Na\n0.731609 0.631785 0.626956 Na\n0.052179 0.081492 0.627250 H\n0.107438 0.696409 0.418350 H\n0.892561 0.303590 0.581651 H\n0.056213 0.723390 0.262065 H\n0.943786 0.276609 0.737935 H\n0.736381 0.572371 0.971076 H\n0.930368 0.604786 0.809977 H\n0.947820 -0.081492 0.372751 H\n0.000846 0.345652 0.920621 H\n-0.000846 0.654348 0.079379 H\n0.828009 0.252942 0.080758 H\n0.171991 0.747058 0.919243 H\n0.263618 0.427628 0.028925 H\n0.155474 0.926299 0.640461 H\n0.069632 0.395213 0.190023 H\n0.495832 0.843977 0.857640 H\n0.844526 0.073701 0.359539 H\n0.500439 0.561310 0.243761 H\n0.500000 -0.000000 0.000000 H\n0.399137 0.819621 0.176763 H\n0.600862 0.180379 0.823237 H\n0.322211 0.204908 0.742335 H\n0.499560 0.438690 0.756239 H\n0.393470 0.043462 0.778663 H\n0.606529 0.956538 0.221337 H\n0.508111 0.161744 0.324672 H\n0.491889 0.838256 0.675329 H\n0.677789 0.795092 0.257665 H\n0.504168 0.156023 0.142361 H\n0.334520 0.594369 0.615908 I\n0.665480 0.405631 0.384092 I\n0.707604 0.893401 0.164602 O\n0.429110 0.139534 0.284132 O\n0.570890 0.860466 0.715869 O\n0.957619 0.025293 0.302155 O\n-0.008184 0.280140 0.602342 O\n0.008184 0.719861 0.397658 O\n0.810501 0.636021 0.843043 O\n0.292396 0.106599 0.835398 O\n0.189499 0.363979 0.156958 O\n0.042381 0.974707 0.697845 O\n0.407434 0.886242 0.062958 O\n0.676177 0.212676 0.347367 O\n0.597270 0.620014 0.435715 O\n0.402730 0.379986 0.564286 O\n0.115884 0.523207 0.794927 O\n0.884116 0.476793 0.205074 O\n0.585135 0.479837 0.194628 O\n0.414865 0.520163 0.805372 O\n0.323823 0.787323 0.652633 O\n0.691888 0.359142 0.592958 O\n0.308112 0.640858 0.407042 O\n0.928187 0.255533 0.953644 O\n0.592566 0.113758 0.937042 O\n0.071812 0.744467 0.046356 O\n",
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{
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"created_at": "2022-09-04T14:38:45.423499Z",
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"structure_string": "H36 C24\n1.0\n7.272993 0.013657 2.108200\n1.063728 7.254429 2.819860\n0.007841 0.008439 8.099359\nH C\n36 24\ndirect\n0.482321 0.417797 0.140903 H\n0.499775 0.362070 0.518438 H\n0.500225 0.637930 0.481562 H\n0.454899 0.221621 0.747397 H\n0.545101 0.778380 0.252603 H\n0.144046 0.858088 0.620091 H\n0.855954 0.141912 0.379909 H\n0.307378 0.663944 0.698515 H\n0.692622 0.336056 0.301485 H\n0.019008 0.870094 0.932315 H\n0.162544 0.657726 0.010429 H\n0.837455 0.342274 0.989571 H\n0.261796 0.033059 0.930169 H\n0.738204 0.966942 0.069831 H\n0.414093 0.822386 0.980691 H\n0.585907 0.177614 0.019308 H\n0.863020 0.612536 0.210422 H\n0.136980 0.387465 0.789578 H\n0.980991 0.129907 0.067685 H\n0.172588 0.511954 0.554571 H\n0.827412 0.488046 0.445429 H\n0.517679 0.582204 0.859097 H\n0.285493 0.457118 0.308317 H\n0.714507 0.542882 0.691683 H\n0.707941 0.689976 -0.007872 H\n0.092552 0.357375 0.171582 H\n0.907448 0.642626 0.828418 H\n0.292059 0.310024 0.007871 H\n0.658181 0.009129 0.788781 H\n0.150455 0.044149 0.377254 H\n0.849545 0.955852 0.622746 H\n0.057439 0.267768 0.506958 H\n0.942561 0.732233 0.493042 H\n0.046255 0.134370 0.736856 H\n0.341818 0.990872 0.211219 H\n0.953744 0.865631 0.263144 H\n0.803804 0.625124 0.346277 C\n0.400217 0.278276 0.623573 C\n0.599783 0.721725 0.376427 C\n0.385491 0.927792 0.688677 C\n0.758174 0.200226 0.289587 C\n0.241826 0.799774 0.710413 C\n0.160638 0.795510 0.909575 C\n0.196196 0.374877 0.653723 C\n0.839362 0.204491 0.090425 C\n0.614509 0.072209 0.311323 C\n0.867548 0.779620 0.382895 C\n0.638605 0.642116 0.762986 C\n0.659080 0.870573 0.431785 C\n0.340920 0.129428 0.568215 C\n0.724712 0.906369 0.719823 C\n0.275288 0.093632 0.280177 C\n0.761268 0.706470 0.847249 C\n0.238732 0.293531 0.152751 C\n0.361394 0.357884 0.237014 C\n0.592221 0.846095 0.637119 C\n0.407778 0.153906 0.362881 C\n0.313139 0.904175 0.897082 C\n0.132451 0.220381 0.617105 C\n0.686861 0.095825 0.102918 C\n",
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{
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"structure_string": "Al16 F48\n1.0\n10.303533 0.000000 -0.000000\n-0.000000 10.303533 -0.000000\n0.000000 -0.000000 7.256549\nAl F\n16 48\ndirect\n0.000000 0.836227 0.671783 Al\n0.250000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.500000 0.000000 0.909041 Al\n0.000000 0.500000 0.090959 Al\n0.500000 0.000000 0.412881 Al\n0.000000 0.500000 0.587119 Al\n0.750000 0.250000 0.000000 Al\n0.500000 0.336227 0.328217 Al\n0.500000 0.663772 0.328217 Al\n0.836227 0.000000 0.328217 Al\n0.336227 0.500000 0.671783 Al\n0.663772 0.500000 0.671783 Al\n0.000000 0.163773 0.671783 Al\n0.163773 0.000000 0.328217 Al\n0.301448 0.627472 0.837206 F\n0.127472 0.801448 0.837206 F\n0.872528 0.198552 0.837206 F\n0.698552 0.627472 0.837206 F\n0.627472 0.698552 0.162794 F\n0.801448 0.127472 0.162794 F\n0.372528 0.301448 0.162794 F\n0.127472 0.198552 0.837206 F\n0.301448 0.372528 0.837206 F\n0.872528 0.801448 0.837206 F\n0.500000 0.000000 0.662215 F\n0.198552 0.127472 0.162794 F\n0.801448 0.872528 0.162794 F\n0.627472 0.301448 0.162794 F\n0.372528 0.698552 0.162794 F\n0.500000 0.000000 0.158778 F\n0.000000 0.500000 0.841222 F\n0.198552 0.872528 0.162794 F\n0.000000 0.500000 0.337785 F\n0.326435 0.000000 0.411487 F\n0.500000 0.173565 0.411487 F\n0.698552 0.372528 0.837206 F\n0.128845 0.628845 0.091345 F\n0.673565 0.000000 0.411487 F\n0.871155 0.628845 0.091345 F\n0.000000 0.000000 0.755732 F\n0.500000 0.500000 0.755732 F\n0.500000 0.500000 0.244268 F\n0.000000 0.000000 0.244268 F\n0.623504 0.376495 0.500000 F\n0.876495 0.876495 0.500000 F\n0.123505 0.123505 0.500000 F\n0.376495 0.623504 0.500000 F\n0.876495 0.123505 0.500000 F\n0.623504 0.623504 0.500000 F\n0.376495 0.376495 0.500000 F\n0.123505 0.876495 0.500000 F\n0.000000 0.673565 0.588513 F\n0.000000 0.326435 0.588513 F\n0.826434 0.500000 0.588513 F\n0.500000 0.826434 0.411487 F\n0.173565 0.500000 0.588513 F\n0.371155 0.128845 0.908655 F\n0.628845 0.871155 0.908655 F\n0.628845 0.128845 0.908655 F\n0.128845 0.371155 0.091345 F\n0.871155 0.371155 0.091345 F\n0.371155 0.871155 0.908655 F\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.8961807911490056,
"density_atomic": 0.08307636945025115,
"volume": 770.3755041718006,
"volume_molar": 7.248921444028984,
"formula_full": "Al16 F48",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0073349999999998,
"spacegroup": 129
}
]
}