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{
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{
"id": "mp-4779",
"created_at": "2022-09-04T14:46:55.385599Z",
"structure_string": "Li8 B16 O28\n1.0\n-4.792665 4.792665 5.403059\n4.792665 -4.792665 5.403059\n4.792665 4.792665 -5.403059\nLi B O\n8 16 28\ndirect\n0.997436 0.981702 0.654583 Li\n0.092853 0.247436 0.515734 Li\n0.731702 0.577119 0.484266 Li\n0.327119 0.342853 0.345417 Li\n0.497436 0.842853 0.015734 Li\n0.827119 0.481702 0.984266 Li\n0.231702 0.747436 0.154583 Li\n0.592853 0.077119 0.845417 Li\n0.626638 0.878804 0.410114 B\n0.966523 0.876638 0.247833 B\n0.628804 0.718690 0.752167 B\n0.468690 0.216523 0.589886 B\n0.126638 0.716523 0.747833 B\n0.968690 0.378804 0.252167 B\n0.128804 0.376638 0.910114 B\n0.466523 0.218690 0.089886 B\n0.462504 0.528463 0.160782 B\n0.051722 0.712504 0.434040 B\n0.278463 0.617681 0.565960 B\n0.367681 0.301722 0.839218 B\n0.962504 0.801722 0.934040 B\n0.867681 0.028463 0.065960 B\n0.778463 0.212504 0.660782 B\n0.551722 0.117681 0.339218 B\n0.607335 0.701068 0.348646 O\n0.008689 0.857335 0.406267 O\n0.451068 0.602422 0.593733 O\n0.352422 0.258689 0.651354 O\n0.107335 0.758689 0.906267 O\n0.852422 0.201068 0.093733 O\n0.951068 0.357335 0.848646 O\n0.508689 0.102422 0.151354 O\n0.768467 0.020071 0.599801 O\n0.918666 0.018467 0.248396 O\n0.770071 0.670270 0.751604 O\n0.420270 0.168666 0.400199 O\n0.268467 0.668666 0.748396 O\n0.920270 0.520071 0.251604 O\n0.270071 0.518467 0.099801 O\n0.418666 0.170270 0.900199 O\n0.505760 0.914718 0.283044 O\n0.972716 0.755760 0.091042 O\n0.664718 0.881674 0.908958 O\n0.631674 0.222716 0.716956 O\n0.005760 0.722716 0.591042 O\n0.131674 0.414718 0.408958 O\n0.164718 0.255760 0.783044 O\n0.472716 0.381674 0.216956 O\n0.491942 0.491942 0.000000 O\n0.241942 0.741942 0.500000 O\n0.991942 0.991942 0.000000 O\n0.741942 0.241942 0.500000 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.262845135469113,
"density_atomic": 0.10474890586051701,
"volume": 496.4252330162081,
"volume_molar": 5.74912044238347,
"formula_full": "Li8 B16 O28",
"formula_reduced": "Li2B4O7",
"formula_anonymous": "A2B4C7",
"energy": -406.54494047,
"energy_per_atom": -7.818171932115384,
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"band_gap": 5.668,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.015000Z",
"spacegroup": 110
},
{
"id": "mp-1250639",
"created_at": "2022-09-04T14:42:58.691153Z",
"structure_string": "Si120 O240\n1.0\n13.976339 -0.000087 0.000246\n-6.988454 12.104027 -0.000135\n-0.000140 0.000103 41.252553\nSi O\n120 240\ndirect\n0.721352 0.050745 0.068736 Si\n0.388427 0.385016 0.402037 Si\n0.055115 0.718315 0.735408 Si\n0.923183 0.658579 0.068784 Si\n0.589286 0.991923 0.402052 Si\n0.255991 0.325314 0.735410 Si\n0.315405 0.252548 0.068824 Si\n0.982397 0.585872 0.402040 Si\n0.649009 0.919188 0.735406 Si\n0.945345 0.269799 0.067327 Si\n0.612756 0.603992 0.400711 Si\n0.279389 0.937336 0.734016 Si\n0.310530 0.028430 0.067292 Si\n0.977070 0.361532 0.400708 Si\n0.643777 0.694910 0.734012 Si\n0.703878 0.663403 0.067319 Si\n0.370328 0.997333 0.400731 Si\n0.036979 0.330609 0.734023 Si\n0.251773 0.923932 0.928591 Si\n0.918289 0.256806 0.262021 Si\n0.585002 0.590351 0.595325 Si\n0.050365 0.316343 0.928633 Si\n0.717497 0.649952 0.262030 Si\n0.383990 0.983237 0.595336 Si\n0.657966 0.722512 0.928629 Si\n0.324305 0.056008 0.262050 Si\n0.991061 0.389320 0.595340 Si\n0.027666 0.704709 0.930111 Si\n0.693934 0.037814 0.263368 Si\n0.360742 0.371291 0.596726 Si\n0.662787 0.946586 0.930078 Si\n0.329690 0.280360 0.263344 Si\n0.996279 0.613604 0.596723 Si\n0.269586 0.311430 0.930142 Si\n0.936430 0.644529 0.263356 Si\n0.603042 0.978003 0.596720 Si\n0.119254 0.245738 0.107262 Si\n0.786476 0.579268 0.440566 Si\n0.453027 0.912590 0.773896 Si\n0.728167 0.861583 0.107212 Si\n0.395078 0.195787 0.440577 Si\n0.061753 0.528978 0.773900 Si\n0.112227 0.854849 0.107231 Si\n0.778589 0.187856 0.440563 Si\n0.445356 0.521314 0.773888 Si\n0.854127 0.729356 0.890172 Si\n0.520208 0.062619 0.223544 Si\n0.187077 0.396010 0.556848 Si\n0.244961 0.113311 0.890166 Si\n0.911650 0.446093 0.223494 Si\n0.578315 0.779646 0.556830 Si\n0.861021 0.120196 0.890163 Si\n0.528173 0.454073 0.223496 Si\n0.194679 0.787250 0.556847 Si\n0.186464 0.389673 0.170461 Si\n0.853315 0.723041 0.503766 Si\n0.519789 0.056366 0.837088 Si\n0.584657 0.785342 0.170474 Si\n0.251358 0.118887 0.503776 Si\n0.918073 0.452061 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"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7156107918917545,
"density_atomic": 0.0515857704011744,
"volume": 6978.668675495912,
"volume_molar": 11.674034744788653,
"formula_full": "Si120 O240",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -3011.40907361,
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"band_gap": 5.6677,
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"updated_at": "2021-11-28T01:35:55.944000Z",
"spacegroup": 148
},
{
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0.173201 O\n0.841109 0.734155 0.299840 O\n0.341112 0.772541 0.799830 O\n0.123840 0.272536 0.673211 O\n0.415079 0.420685 0.461711 O\n0.049828 0.920692 0.011289 O\n0.549834 0.585994 0.511318 O\n0.915065 0.085998 0.961696 O\n0.919760 0.399798 0.451833 O\n0.545190 0.899802 0.021219 O\n0.045192 0.606899 0.521206 O\n0.419754 0.106914 0.951824 O\n0.375135 0.135028 0.569307 O\n0.089771 0.635042 0.903704 O\n0.589771 0.871649 0.403716 O\n0.875142 0.371678 0.069317 O\n0.545991 0.462570 0.136395 O\n0.918899 0.962591 0.336592 O\n0.418895 0.544105 0.836588 O\n0.045981 0.044115 0.636390 O\n0.597448 0.601239 0.854456 O\n0.867451 0.101245 0.618597 O\n0.367441 0.405469 0.118611 O\n0.097452 0.905473 0.354449 O\n0.721618 0.129794 0.461415 O\n0.743327 0.629787 0.011621 O\n0.243332 0.876899 0.511616 O\n0.221618 0.376907 0.961419 O\n0.484513 0.425415 0.295751 O\n0.980448 0.925430 0.177277 O\n0.480445 0.581267 0.677283 O\n0.984515 0.081273 0.795753 O\n0.379694 0.071530 0.405523 O\n0.085260 0.571532 0.067465 O\n0.585250 0.935185 0.567453 O\n0.879695 0.435180 0.905540 O\n0.688577 0.545619 0.205744 O\n0.776294 0.045643 0.267343 O\n0.276301 0.461051 0.767339 O\n0.188574 0.961076 0.705742 O\n0.637401 0.114370 0.153982 O\n0.827512 0.614364 0.319013 O\n0.327527 0.892335 0.819001 O\n0.137400 0.392332 0.653969 O\n0.456409 0.166003 0.125316 O\n0.008528 0.665991 0.347724 O\n0.508526 0.840698 0.847732 O\n0.956392 0.340713 0.625314 O\n0.575728 0.353977 0.444418 O\n0.889162 0.853986 0.028622 O\n0.389170 0.652700 0.528630 O\n0.075734 0.152717 0.944428 O\n0.505891 0.045547 0.575892 O\n0.959013 0.545544 0.897098 O\n0.459010 0.961156 0.397093 O\n0.005894 0.461167 0.075908 O\n0.226353 0.463999 0.399987 O\n0.238563 0.964011 0.073047 O\n0.738585 0.542706 0.573047 O\n0.726337 0.042697 0.899985 O\n0.761288 0.531431 0.905723 O\n0.703635 0.031438 0.567311 O\n0.203629 0.475265 0.067310 O\n0.261311 0.975269 0.405740 O\n0.672701 0.569077 0.386183 O\n0.792283 0.069076 0.086889 O\n0.292288 0.437613 0.586886 O\n0.172722 0.937609 0.886192 O\n0.138916 0.572945 0.379842 O\n0.326031 0.072938 0.093185 O\n0.826030 0.433773 0.593187 O\n0.638899 0.933750 0.879838 O\n0.690238 0.313168 0.321764 O\n0.774685 0.813132 0.151274 O\n0.274699 0.693535 0.651291 O\n0.190238 0.193537 0.821780 O\n0.537648 0.343213 0.173278 O\n0.927268 0.843220 0.299736 O\n0.427265 0.663472 0.799760 O\n0.037645 0.163484 0.673284 O\n0.823204 0.495108 0.355666 O\n0.641779 0.995105 0.117389 O\n0.141803 0.511605 0.617386 O\n0.323194 0.011602 0.855661 O\n0.021538 0.474060 0.356594 O\n0.443421 0.974062 0.116470 O\n0.943448 0.532641 0.616475 O\n0.521528 0.032636 0.856586 O\n0.327428 0.003945 0.245676 O\n0.137413 0.503956 0.227341 O\n0.637405 0.002741 0.727329 O\n0.827432 0.502748 0.745675 O\n0.776990 0.328693 0.507283 O\n0.687902 0.828657 0.965755 O\n0.187911 0.678046 0.465762 O\n0.276996 0.178022 0.007305 O\n0.594941 0.473386 0.460799 O\n0.869954 0.973376 0.012223 O\n0.369953 0.533312 0.512221 O\n0.094936 0.033310 0.960787 O\n",
"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6058095267023924,
"density_atomic": 0.04828421571138886,
"volume": 3976.454772459164,
"volume_molar": 12.472276232043155,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1605.00246503,
"energy_per_atom": -8.359387838697916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1517.06646503,
"band_gap": 5.6649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.365000Z",
"spacegroup": 14
},
{
"id": "mp-1227394",
"created_at": "2022-09-04T14:47:46.337733Z",
"structure_string": "Be4 B2 H6 O10\n1.0\n2.213898 3.872853 0.000000\n-2.213898 3.872853 0.000000\n0.000000 0.382421 10.800076\nBe B H O\n4 2 6 10\ndirect\n0.330973 0.328811 0.805166 Be\n0.328811 0.330973 0.305166 Be\n0.669450 0.670167 0.701264 Be\n0.670167 0.669450 0.201264 Be\n0.000179 0.999717 0.751038 B\n0.999717 0.000179 0.251038 B\n0.433408 0.432203 0.989833 H\n0.432203 0.433408 0.489833 H\n0.541291 0.925794 0.507850 H\n0.924595 0.543390 0.507743 H\n0.543390 0.924595 0.007743 H\n0.925794 0.541291 0.007850 H\n0.321378 0.312988 0.955367 O\n0.312988 0.321378 0.455367 O\n0.999815 0.691775 0.751160 O\n0.689024 0.311931 0.750674 O\n0.308614 0.999959 0.750752 O\n0.999959 0.308614 0.250752 O\n0.691775 0.999815 0.251160 O\n0.311931 0.689024 0.250674 O\n0.676682 0.679367 0.546662 O\n0.679367 0.676682 0.046662 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Be",
"B",
"H",
"O"
],
"chemical_system": "B-Be-H-O",
"density": 2.005827882800795,
"density_atomic": 0.11878928070894053,
"volume": 185.20189590090007,
"volume_molar": 5.06959948242767,
"formula_full": "Be4 B2 H6 O10",
"formula_reduced": "Be2BH3O5",
"formula_anonymous": "AB2C3D5",
"energy": -149.42655523,
"energy_per_atom": -6.792116146818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.55655523,
"band_gap": 5.6645,
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"is_magnetic": false,
"total_magnetization": 0.000787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.134000Z",
"spacegroup": 9
}
]
}