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{
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{
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{
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{
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"structure_string": "Na8 Be1 Al4 Si7 Br2 O24\n1.0\n9.043344 0.000000 0.000000\n0.000000 9.043344 0.000000\n0.000000 0.000000 9.093718\nNa Be Al Si Br O\n8 1 4 7 2 24\ndirect\n0.194210 0.314922 0.058921 Na\n0.685078 0.194210 0.941079 Na\n0.314922 0.805790 0.941079 Na\n0.805790 0.685078 0.058921 Na\n0.709042 0.813816 0.554810 Na\n0.186184 0.709042 0.445190 Na\n0.813816 0.290958 0.445190 Na\n0.290958 0.186184 0.554810 Na\n0.000000 0.000000 0.500000 Be\n0.752167 0.499499 0.750143 Al\n0.500501 0.752167 0.249857 Al\n0.499499 0.247833 0.249857 Al\n0.247833 0.500501 0.750143 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.758861 0.996695 0.254652 Si\n0.241139 0.003305 0.254652 Si\n0.500000 0.500000 0.500000 Si\n0.996695 0.241139 0.745348 Si\n0.003305 0.758861 0.745348 Si\n0.500000 0.000000 0.752612 Br\n0.000000 0.500000 0.247388 Br\n0.354147 0.456918 0.904299 O\n0.854251 0.340432 0.795043 O\n0.145749 0.659568 0.795043 O\n0.961526 0.855773 0.899021 O\n0.645853 0.543082 0.904299 O\n0.543082 0.354147 0.095701 O\n0.144227 0.961526 0.100979 O\n0.038474 0.144227 0.899021 O\n0.855773 0.038474 0.100979 O\n0.456918 0.645853 0.095701 O\n0.659568 0.854251 0.204957 O\n0.856744 0.960035 0.396450 O\n0.340841 0.856028 0.283772 O\n0.659159 0.143972 0.283772 O\n0.340432 0.145749 0.204957 O\n0.456637 0.352963 0.404767 O\n0.143256 0.039965 0.396450 O\n0.039965 0.856744 0.603550 O\n0.647037 0.456637 0.595233 O\n0.543363 0.647037 0.404767 O\n0.960035 0.143256 0.603550 O\n0.352963 0.543363 0.595233 O\n0.143972 0.340841 0.716228 O\n0.856028 0.659159 0.716228 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
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"Br",
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],
"chemical_system": "Al-Be-Br-Na-O-Si",
"density": 2.324898188154671,
"density_atomic": 0.06185264081333196,
"volume": 743.7030884231054,
"volume_molar": 9.736271048110147,
"formula_full": "Na8 Be1 Al4 Si7 Br2 O24",
"formula_reduced": "Na8BeAl4Si7(BrO12)2",
"formula_anonymous": "AB2C4D7E8F24",
"energy": -326.25262162,
"energy_per_atom": -7.092448296086957,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.69662162,
"band_gap": 4.0672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0736989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.901000Z",
"spacegroup": 81
},
{
"id": "mp-1195917",
"created_at": "2022-09-04T14:44:29.599557Z",
"structure_string": "Na2 B14 H28 C4 N4 O28\n1.0\n7.541253 -0.101739 -0.770854\n-1.876008 8.244941 -0.779237\n0.255413 -0.240231 11.637015\nNa B H C N O\n2 14 28 4 4 28\ndirect\n0.616498 0.803998 0.005634 Na\n0.383502 0.196002 0.994366 Na\n0.293587 0.871748 0.820273 B\n0.706413 0.128252 0.179727 B\n0.216321 0.641675 0.938983 B\n0.783679 0.358325 0.061017 B\n0.985708 0.791210 0.891135 B\n0.014292 0.208790 0.108865 B\n0.346343 0.867483 0.608479 B\n0.653657 0.132517 0.391521 B\n0.552477 0.083960 0.756518 B\n0.447523 0.916040 0.243482 B\n0.886968 0.208572 0.776870 B\n0.113032 0.791428 0.223130 B\n0.681425 0.382571 0.749988 B\n0.318575 0.617429 0.250012 B\n0.154035 0.445571 0.012494 H\n0.845965 0.554429 0.987506 H\n0.372831 0.869721 0.443951 H\n0.627169 0.130279 0.556049 H\n0.081276 0.085952 0.805528 H\n0.918724 0.914048 0.194472 H\n0.718457 0.637102 0.802012 H\n0.281543 0.362898 0.197988 H\n0.986547 0.815313 0.640620 H\n0.013453 0.184687 0.359380 H\n0.810678 0.904493 0.663163 H\n0.189322 0.095507 0.336837 H\n0.783699 0.705480 0.664457 H\n0.216301 0.294519 0.335543 H\n0.798646 0.625394 0.269451 H\n0.201354 0.374606 0.730549 H\n0.762704 0.428614 0.299508 H\n0.237296 0.571386 0.700492 H\n0.596527 0.527396 0.308889 H\n0.403473 0.472604 0.691111 H\n0.637666 0.762366 0.483455 H\n0.362334 0.237634 0.516545 H\n0.854423 0.861340 0.449082 H\n0.145577 0.138660 0.550918 H\n0.966468 0.610523 0.449714 H\n0.033532 0.389477 0.550286 H\n0.761480 0.505601 0.499427 H\n0.238520 0.494399 0.500573 H\n0.783112 0.763964 0.494308 C\n0.216888 0.236036 0.505692 C\n0.818872 0.600049 0.446926 C\n0.181128 0.399951 0.553074 C\n0.846438 0.801633 0.621683 N\n0.153562 0.198367 0.378317 N\n0.739396 0.543436 0.323840 N\n0.260604 0.456564 0.676160 N\n0.338560 0.738701 0.881493 O\n0.661440 0.261299 0.118507 O\n0.045887 0.672758 0.951044 O\n0.954113 0.327242 0.048956 O\n0.121164 0.912219 0.856970 O\n0.878836 0.087781 0.143030 O\n0.262182 0.511783 0.982755 O\n0.737818 0.488217 0.017245 O\n0.806726 0.773508 0.867393 O\n0.193274 0.226492 0.132607 O\n0.244287 0.800415 0.691422 O\n0.755713 0.199585 0.308578 O\n0.494217 0.995622 0.635440 O\n0.505783 0.004378 0.364560 O\n0.441291 0.012745 0.840521 O\n0.558709 0.987255 0.159479 O\n0.293878 0.801243 0.493121 O\n0.706122 0.198757 0.506879 O\n0.747454 0.077604 0.778310 O\n0.252546 0.922396 0.221690 O\n0.860936 0.362825 0.762319 O\n0.139064 0.637175 0.237681 O\n0.537560 0.254866 0.752954 O\n0.462440 0.745134 0.247046 O\n0.065617 0.192482 0.782177 O\n0.934383 0.807518 0.217823 O\n0.648348 0.532256 0.731861 O\n0.351652 0.467744 0.268139 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-Na-O",
"density": 1.7903679139183801,
"density_atomic": 0.11092312283143747,
"volume": 721.220228550279,
"volume_molar": 5.429112169111439,
"formula_full": "Na2 B14 H28 C4 N4 O28",
"formula_reduced": "NaB7H14C2(NO7)2",
"formula_anonymous": "AB2C2D7E14F14",
"energy": -536.10438517,
"energy_per_atom": -6.701304814625,
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"formation_energy": null,
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"energy_uncorrected": -515.42438517,
"band_gap": 4.7153,
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"total_magnetization": 0.0028273,
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"updated_at": "2021-11-28T01:36:42.116000Z",
"spacegroup": 2
}
]
}