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{
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{
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"created_at": "2022-09-04T14:46:41.384885Z",
"structure_string": "Mg6 V1 Bi1 O8\n1.0\n8.829297 0.000000 0.000000\n0.000000 4.551140 0.000000\n0.000000 0.000000 4.551140\nMg V Bi O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265129 0.000000 0.500000 Mg\n0.734871 0.000000 0.500000 Mg\n0.265129 0.500000 0.000000 Mg\n0.734871 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Bi\n0.257722 0.000000 0.000000 O\n0.742278 0.000000 0.000000 O\n0.274232 0.500000 0.500000 O\n0.725768 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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{
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"structure_string": "Sm2 Ga3 Cu1\n1.0\n3.737199 0.000000 0.000000\n0.000000 4.417690 0.000000\n0.000000 0.000000 7.643910\nSm Ga Cu\n2 3 1\ndirect\n0.000000 0.500000 0.002486 Sm\n0.000000 0.000000 0.497552 Sm\n0.500000 0.000000 0.835810 Ga\n0.500000 0.000000 0.174566 Ga\n0.500000 0.500000 0.658300 Ga\n0.500000 0.500000 0.331286 Cu\n",
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{
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{
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"volume": 68.49647897069504,
"volume_molar": 10.312385948147636,
"formula_full": "Zn1 B1 Se2",
"formula_reduced": "ZnBSe2",
"formula_anonymous": "ABC2",
"energy": -11.34728586,
"energy_per_atom": -2.836821465,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -10.40328586,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.787000Z",
"spacegroup": 216
},
{
"id": "mp-778585",
"created_at": "2022-09-04T14:46:36.733653Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.325073 0.000000 0.000000\n-0.004039 9.106699 0.000000\n-0.189979 -0.061574 10.326239\nLi Mn B O\n5 8 8 24\ndirect\n0.867124 0.985180 0.330341 Li\n0.839277 0.008296 0.825749 Li\n0.369982 0.518179 0.843951 Li\n0.339537 0.484657 0.314505 Li\n0.155724 0.012572 0.592284 Li\n0.856306 0.321288 0.867438 Mn\n0.835001 0.638056 0.375410 Mn\n0.661705 0.155893 0.118104 Mn\n0.644729 0.812052 0.621977 Mn\n0.349806 0.171332 0.368208 Mn\n0.340671 0.858786 0.881481 Mn\n0.172977 0.356779 0.614219 Mn\n0.137010 0.685107 0.122015 Mn\n0.831561 0.323136 0.373550 B\n0.835381 0.667850 0.870438 B\n0.666299 0.811091 0.132557 B\n0.667169 0.163957 0.630540 B\n0.324304 0.826573 0.379337 B\n0.331445 0.180540 0.865357 B\n0.162666 0.330427 0.115463 B\n0.170020 0.692880 0.633578 B\n0.932116 0.297960 0.049991 O\n0.937595 0.698510 0.570878 O\n0.783461 0.680099 0.170516 O\n0.780493 0.942409 0.150667 O\n0.803279 0.287794 0.678198 O\n0.786806 0.029185 0.633214 O\n0.748469 0.184352 0.333041 O\n0.726785 0.535218 0.864315 O\n0.718803 0.795583 0.814719 O\n0.666891 0.437758 0.377743 O\n0.588274 0.163793 0.898427 O\n0.567763 0.805741 0.431650 O\n0.430367 0.801042 0.073475 O\n0.421796 0.178202 0.584286 O\n0.296736 0.211964 0.165000 O\n0.288831 0.566537 0.661080 O\n0.285365 0.828931 0.667083 O\n0.239952 0.470464 0.134113 O\n0.217056 0.703838 0.314792 O\n0.235639 0.319840 0.836671 O\n0.201062 0.956076 0.394516 O\n0.179068 0.060537 0.861755 O\n0.085706 0.344251 0.410381 O\n0.071486 0.693360 0.929703 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1326109278924656,
"density_atomic": 0.0898635959546777,
"volume": 500.7589505175772,
"volume_molar": 6.701424192992722,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.18474948,
"energy_per_atom": -8.11521665511111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -335.35274948,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 36.9506557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.788000Z",
"spacegroup": 1
},
{
"id": "mp-569827",
"created_at": "2022-09-04T14:47:02.564254Z",
"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.520027 0.000000 0.000000\n0.000000 7.181630 0.000000\n0.000000 1.376811 10.337407\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.405343 0.136540 Hg\n0.250000 0.594657 0.863460 Hg\n0.386410 0.129527 0.375605 H\n0.113590 0.129527 0.375605 H\n0.879551 0.058414 0.822502 H\n0.379551 0.941586 0.177498 H\n0.885911 0.227579 0.605000 H\n0.750000 0.972187 0.485128 H\n0.750000 0.261070 0.813672 H\n0.114089 0.772421 0.395000 H\n0.385911 0.772421 0.395000 H\n0.614089 0.227579 0.605000 H\n0.250000 0.738930 0.186328 H\n0.613590 0.870473 0.624395 H\n0.250000 0.027813 0.514872 H\n0.120449 0.941586 0.177498 H\n0.886410 0.870473 0.624395 H\n0.620449 0.058414 0.822502 H\n0.750000 0.144534 0.637996 C\n0.250000 0.855466 0.362004 C\n0.250000 0.046848 0.408611 C\n0.750000 0.953152 0.591389 C\n0.750000 0.565610 0.891685 Br\n0.750000 0.035572 0.131669 Br\n0.250000 0.434390 0.108315 Br\n0.750000 0.530836 0.353192 Br\n0.250000 0.469164 0.646808 Br\n0.250000 0.964428 0.868331 Br\n0.250000 0.871512 0.216673 N\n0.750000 0.128488 0.783327 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 3.3372053165199724,
"density_atomic": 0.061977951627065216,
"volume": 484.0431026265035,
"volume_molar": 9.716585659746432,
"formula_full": "Hg2 H16 C4 Br6 N2",
"formula_reduced": "HgH8C2Br3N",
"formula_anonymous": "ABC2D3E8",
"energy": -133.33942789,
"energy_per_atom": -4.444647596333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -129.41342789,
"band_gap": 2.5334000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.788000Z",
"spacegroup": 11
}
]
}