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{
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{
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{
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"structure_string": "Na4 Zn4 B12 H48\n1.0\n4.477952 0.000000 0.000000\n0.000000 8.667875 0.000000\n0.000000 2.287060 18.694845\nNa Zn B H\n4 4 12 48\ndirect\n0.654998 0.314515 0.362089 Na\n0.154998 0.685485 0.137911 Na\n0.345002 0.685485 0.637911 Na\n0.845002 0.314515 0.862089 Na\n0.956259 0.774643 0.393585 Zn\n0.456259 0.225357 0.106415 Zn\n0.043741 0.225357 0.606415 Zn\n0.543741 0.774643 0.893585 Zn\n0.465585 0.277847 0.988116 B\n0.965585 0.722153 0.511884 B\n0.534415 0.722153 0.011884 B\n0.034415 0.277847 0.488116 B\n0.384542 0.594657 0.822936 B\n0.884542 0.405343 0.677064 B\n0.615458 0.405343 0.177064 B\n0.115458 0.594657 0.322936 B\n0.757163 0.998148 0.351253 B\n0.257163 0.001852 0.148747 B\n0.242837 0.001852 0.648747 B\n0.742837 0.998148 0.851253 B\n0.632765 0.177934 0.020873 H\n0.132765 0.822066 0.479127 H\n0.367235 0.822066 0.979127 H\n0.867235 0.177934 0.520873 H\n0.278147 0.336601 0.026603 H\n0.778147 0.663399 0.473397 H\n0.721853 0.663399 0.973397 H\n0.221853 0.336601 0.526603 H\n0.322562 0.210730 0.946592 H\n0.822562 0.789270 0.553408 H\n0.677438 0.789270 0.053408 H\n0.177438 0.210730 0.446592 H\n0.621525 0.384885 0.962773 H\n0.121525 0.615115 0.537227 H\n0.378475 0.615115 0.037227 H\n0.878475 0.384885 0.462773 H\n0.313589 0.646130 0.762911 H\n0.813589 0.353870 0.737089 H\n0.686411 0.353870 0.237089 H\n0.186411 0.646130 0.262911 H\n0.225295 0.662425 0.864701 H\n0.725295 0.337575 0.635299 H\n0.774705 0.337575 0.135299 H\n0.274705 0.662425 0.364701 H\n0.657073 0.613874 0.831145 H\n0.157073 0.386126 0.668855 H\n0.342927 0.386126 0.168855 H\n0.842927 0.613874 0.331145 H\n0.331106 0.456838 0.838435 H\n0.831106 0.543162 0.661565 H\n0.668894 0.543162 0.161565 H\n0.168894 0.456838 0.338435 H\n0.672119 0.058032 0.402741 H\n0.172119 0.941968 0.097259 H\n0.327881 0.941968 0.597259 H\n0.827881 0.058032 0.902741 H\n0.717952 0.068884 0.292855 H\n0.217952 0.931116 0.207145 H\n0.282048 0.931116 0.707145 H\n0.782048 0.068884 0.792855 H\n0.613387 0.874595 0.350530 H\n0.113387 0.125405 0.149470 H\n0.386613 0.125405 0.649470 H\n0.886613 0.874595 0.850530 H\n0.035370 0.978408 0.355804 H\n0.535370 0.021592 0.144196 H\n0.964630 0.021592 0.644196 H\n0.464630 0.978408 0.855804 H\n",
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{
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{
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"id": "mp-1035346",
"created_at": "2022-09-04T14:47:37.983903Z",
"structure_string": "Li1 Mg14 B1 O16\n1.0\n8.601173 0.000000 0.000000\n0.000000 8.308747 0.000000\n0.000000 0.000000 4.261999\nLi Mg B O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.256639 0.500000 Mg\n-0.000000 0.743361 0.500000 Mg\n0.500000 0.249214 0.500000 Mg\n0.500000 0.750786 0.500000 Mg\n0.240986 -0.000000 0.500000 Mg\n0.247490 0.500000 0.500000 Mg\n0.759014 -0.000000 0.500000 Mg\n0.752510 0.500000 0.500000 Mg\n0.253973 0.253143 0.000000 Mg\n0.253973 0.746857 0.000000 Mg\n0.746027 0.253143 0.000000 Mg\n0.746027 0.746857 -0.000000 Mg\n-0.000000 0.500000 0.000000 B\n0.244046 -0.000000 0.000000 O\n0.261454 0.500000 0.000000 O\n0.755954 -0.000000 -0.000000 O\n0.738546 0.500000 0.000000 O\n0.244651 0.250342 0.500000 O\n0.244651 0.749658 0.500000 O\n0.755349 0.250342 0.500000 O\n0.755349 0.749658 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.329685 -0.000000 O\n-0.000000 0.670315 0.000000 O\n0.500000 0.247236 0.000000 O\n0.500000 0.752764 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"B",
"O"
],
"chemical_system": "B-Li-Mg-O",
"density": 3.3474930027518144,
"density_atomic": 0.10506145641438142,
"volume": 304.58363221033414,
"volume_molar": 5.732017207383444,
"formula_full": "Li1 Mg14 B1 O16",
"formula_reduced": "LiMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -202.57267943,
"energy_per_atom": -6.3303962321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.58067943,
"band_gap": 5.7631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.405000Z",
"spacegroup": 47
}
]
}