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{
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{
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{
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{
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"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
"nsites": 108,
"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "B-H-Li-N",
"density": 0.8482520293472977,
"density_atomic": 0.10813285781901827,
"volume": 998.7713464556663,
"volume_molar": 5.5692052179729155,
"formula_full": "Li4 B12 H72 N20",
"formula_reduced": "LiB3H18N5",
"formula_anonymous": "AB3C5D18",
"energy": -541.0029288100001,
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"formation_energy": null,
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"energy_uncorrected": -533.78292881,
"band_gap": 3.3036,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.647000Z",
"spacegroup": 14
},
{
"id": "mp-29631",
"created_at": "2022-09-04T14:39:09.938905Z",
"structure_string": "Li22 Ge12\n1.0\n2.159613 -12.436547 0.000000\n2.159613 12.436547 0.000000\n0.000000 0.000000 10.621239\nLi Ge\n22 12\ndirect\n0.820154 0.179846 0.880252 Li\n0.179846 0.820154 0.119748 Li\n0.179846 0.820154 0.380252 Li\n0.820154 0.179846 0.619748 Li\n0.090536 0.909464 0.000706 Li\n0.909464 0.090536 0.999294 Li\n0.909464 0.090536 0.500706 Li\n0.090536 0.909464 0.499294 Li\n0.856697 0.143303 0.250000 Li\n0.143303 0.856697 0.750000 Li\n0.974127 0.025873 0.250000 Li\n0.025873 0.974127 0.750000 Li\n0.360545 0.639455 0.750000 Li\n0.639455 0.360545 0.250000 Li\n0.465000 0.535000 0.887405 Li\n0.535000 0.465000 0.112595 Li\n0.535000 0.465000 0.387405 Li\n0.465000 0.535000 0.612595 Li\n0.241731 0.758269 0.605580 Li\n0.758269 0.241731 0.394420 Li\n0.758269 0.241731 0.105580 Li\n0.241731 0.758269 0.894420 Li\n0.080729 0.919271 0.250000 Ge\n0.919271 0.080729 0.750000 Ge\n0.271573 0.728427 0.250000 Ge\n0.728427 0.271573 0.750000 Ge\n0.671149 0.328851 0.552031 Ge\n0.328851 0.671149 0.447969 Ge\n0.328851 0.671149 0.052031 Ge\n0.671149 0.328851 0.947969 Ge\n0.575501 0.424499 0.633983 Ge\n0.424499 0.575501 0.366017 Ge\n0.424499 0.575501 0.133983 Ge\n0.575501 0.424499 0.866017 Ge\n",
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"elements": [
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"volume": 570.5332054034576,
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"formula_full": "Li22 Ge12",
"formula_reduced": "Li11Ge6",
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"updated_at": "2021-11-28T01:34:43.403000Z",
"spacegroup": 63
}
]
}