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{
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"updated_at": "2021-11-28T01:35:23.347000Z",
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},
{
"id": "mp-559171",
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},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
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H\n0.675504 0.063134 0.849574 H\n0.675504 0.436866 0.349574 H\n0.324496 0.936866 0.150426 H\n0.324496 0.563134 0.650426 H\n0.730965 0.176587 0.903903 H\n0.730965 0.323413 0.403903 H\n0.269035 0.823413 0.096097 H\n0.269035 0.676587 0.596097 H\n0.825510 0.087101 0.888272 H\n0.825510 0.412899 0.388272 H\n0.174490 0.912899 0.111728 H\n0.174490 0.587101 0.611728 H\n0.588894 0.904783 0.986614 H\n0.588894 0.595217 0.486614 H\n0.411106 0.095217 0.013386 H\n0.411106 0.404783 0.513386 H\n0.543945 0.034669 0.944274 H\n0.543945 0.465331 0.444274 H\n0.456055 0.965331 0.055726 H\n0.456055 0.534669 0.555726 H\n0.549883 0.909628 0.903742 H\n0.549883 0.590372 0.403742 H\n0.450117 0.090372 0.096258 H\n0.450117 0.409628 0.596258 H\n0.994275 0.823905 0.135124 H\n0.994275 0.676095 0.635124 H\n0.005725 0.176095 0.864876 H\n0.005725 0.323905 0.364876 H\n0.780868 0.823426 0.915221 H\n0.780868 0.676574 0.415221 H\n0.219132 0.176574 0.084779 H\n0.219132 0.323426 0.584779 H\n0.773561 0.137125 0.039970 H\n0.773561 0.362875 0.539970 H\n0.226439 0.862875 0.960030 H\n0.226439 0.637125 0.460030 H\n0.848377 0.247440 0.267415 H\n0.848377 0.252560 0.767415 H\n0.151623 0.752560 0.732585 H\n0.151623 0.747440 0.232585 H\n0.969496 0.281281 0.252315 H\n0.969496 0.218719 0.752315 H\n0.030504 0.718719 0.747685 H\n0.030504 0.781281 0.247685 H\n0.967174 0.157428 0.296992 H\n0.967174 0.342572 0.796992 H\n0.032826 0.842572 0.703008 H\n0.032826 0.657428 0.203008 H\n0.255702 0.323060 0.169659 H\n0.255702 0.176940 0.669659 H\n0.744298 0.676940 0.830341 H\n0.744298 0.823060 0.330341 H\n0.380837 0.247551 0.177196 H\n0.380837 0.252449 0.677196 H\n0.619163 0.752449 0.822804 H\n0.619163 0.747551 0.322804 H\n0.278098 0.184956 0.201873 H\n0.278098 0.315044 0.701873 H\n0.721902 0.815044 0.798127 H\n0.721902 0.684956 0.298127 H\n0.679769 0.262579 0.091455 H\n0.679769 0.237421 0.591455 H\n0.320231 0.737421 0.908545 H\n0.320231 0.762579 0.408545 H\n0.639569 0.294147 0.009853 H\n0.639569 0.205853 0.509853 H\n0.360431 0.705853 0.990147 H\n0.360431 0.794147 0.490147 H\n0.773879 0.337792 0.065746 H\n0.773879 0.162208 0.565746 H\n0.226121 0.662208 0.934254 H\n0.226121 0.837792 0.434254 H\n0.292226 0.643764 0.171324 H\n0.292226 0.856236 0.671324 H\n0.707774 0.356236 0.828676 H\n0.707774 0.143764 0.328676 H\n0.295010 0.554039 0.109550 H\n0.295010 0.945961 0.609550 H\n0.704990 0.445961 0.890450 H\n0.704990 0.054039 0.390450 H\n0.183046 0.545563 0.136834 H\n0.183046 0.954437 0.636834 H\n0.816954 0.454437 0.863166 H\n0.816954 0.045563 0.363166 H\n0.275765 0.095611 0.316896 H\n0.275765 0.404389 0.816896 H\n0.724235 0.904389 0.683104 H\n0.724235 0.595611 0.183104 H\n0.163524 0.003135 0.307697 H\n0.163524 0.496865 0.807697 H\n0.836476 0.996865 0.692303 H\n0.836476 0.503135 0.192303 H\n0.274630 0.956285 0.287546 H\n0.274630 0.543715 0.787546 H\n0.725370 0.043715 0.712454 H\n0.725370 0.456285 0.212454 H\n0.563030 0.591084 0.974852 H\n0.563030 0.908916 0.474852 H\n0.436970 0.408916 0.025148 H\n0.436970 0.091084 0.525148 H\n0.519169 0.472791 0.924252 H\n0.519169 0.027209 0.424252 H\n0.480831 0.527209 0.075748 H\n0.480831 0.972791 0.575748 H\n0.512410 0.610489 0.892748 H\n0.512410 0.889511 0.392748 H\n0.487590 0.389511 0.107252 H\n0.487590 0.110489 0.607252 H\n0.557193 0.965334 0.743656 H\n0.557193 0.534666 0.243656 H\n0.442807 0.034666 0.256344 H\n0.442807 0.465334 0.756344 H\n0.457007 0.987191 0.777306 H\n0.457007 0.512809 0.277306 H\n0.542993 0.012809 0.222694 H\n0.542993 0.487191 0.722694 H\n0.512829 0.104888 0.748241 H\n0.512829 0.395112 0.248241 H\n0.487171 0.895112 0.251759 H\n0.487171 0.604888 0.751759 H\n0.018811 0.097257 0.144819 N\n0.018811 0.402743 0.644819 N\n0.981189 0.902743 0.855181 N\n0.981189 0.597257 0.355181 N\n0.814488 0.977342 0.158507 N\n0.814488 0.522658 0.658507 N\n0.185512 0.022658 0.841493 N\n0.185512 0.477342 0.341493 N\n0.025185 0.726770 0.006042 N\n0.025185 0.773230 0.506042 N\n0.974815 0.273230 0.993958 N\n0.974815 0.226770 0.493958 N\n0.822144 0.659467 0.038250 N\n0.822144 0.840533 0.538250 N\n0.177856 0.340533 0.961750 N\n0.177856 0.159467 0.461750 N\n0.745438 0.087200 0.895424 N\n0.745438 0.412800 0.395424 N\n0.254562 0.912800 0.104576 N\n0.254562 0.587200 0.604576 N\n0.595315 0.957442 0.947822 N\n0.595315 0.542558 0.447822 N\n0.404685 0.042558 0.052178 N\n0.404685 0.457442 0.552178 N\n0.941214 0.247072 0.288606 N\n0.941214 0.252928 0.788606 N\n0.058786 0.752928 0.711394 N\n0.058786 0.747072 0.211394 N\n0.289888 0.239273 0.165686 N\n0.289888 0.260727 0.665686 N\n0.710112 0.760727 0.834314 N\n0.710112 0.739273 0.334314 N\n0.711544 0.269211 0.052746 N\n0.711544 0.230789 0.552746 N\n0.288456 0.730789 0.947254 N\n0.288456 0.769211 0.447254 N\n0.238843 0.605166 0.125647 N\n0.238843 0.894834 0.625647 N\n0.761157 0.394834 0.874353 N\n0.761157 0.105166 0.374353 N\n0.221176 0.030945 0.284895 N\n0.221176 0.469055 0.784895 N\n0.778824 0.969055 0.715105 N\n0.778824 0.530945 0.215105 N\n0.565126 0.553342 0.930998 N\n0.565126 0.946658 0.430998 N\n0.434874 0.446658 0.069002 N\n0.434874 0.053342 0.569002 N\n0.533180 0.023821 0.773834 N\n0.533180 0.476179 0.273834 N\n0.466820 0.976179 0.226166 N\n0.466820 0.523821 0.726166 N\n0.403038 0.270756 0.422306 Cl\n0.403038 0.229244 0.922306 Cl\n0.596962 0.729244 0.577694 Cl\n0.596962 0.770756 0.077694 Cl\n0.003871 0.426900 0.150917 Cl\n0.003871 0.073100 0.650917 Cl\n0.996129 0.573100 0.849083 Cl\n0.996129 0.926900 0.349083 Cl\n0.380378 0.776578 0.809246 Cl\n0.380378 0.723422 0.309246 Cl\n0.619622 0.223422 0.190754 Cl\n0.619622 0.276578 0.690754 Cl\n0.952949 0.870342 0.091225 O\n0.952949 0.629658 0.591225 O\n0.047051 0.129658 0.908775 O\n0.047051 0.370342 0.408775 O\n0.821030 0.867437 0.959754 O\n0.821030 0.632563 0.459754 O\n0.178970 0.132563 0.040246 O\n0.178970 0.367437 0.540246 O\n0.814980 0.059640 0.033564 O\n0.814980 0.440360 0.533564 O\n0.185020 0.940360 0.966436 O\n0.185020 0.559640 0.466436 O\n",
"nsites": 256,
"nelements": 5,
"elements": [
"Be",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Be-Cl-H-N-O",
"density": 1.046663404806189,
"density_atomic": 0.09940552928453439,
"volume": 2575.3094605757383,
"volume_molar": 6.05815471568233,
"formula_full": "Be12 H168 N52 Cl12 O12",
"formula_reduced": "Be3H42N13(ClO)3",
"formula_anonymous": "A3B3C3D13E42",
"energy": -1329.55627234,
"energy_per_atom": -5.193579188828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1295.17227234,
"band_gap": 4.2986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1013989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.403000Z",
"spacegroup": 14
}
]
}