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"structure_string": "Rb4 Ge4 B12 O28\n1.0\n7.048447 0.000000 0.000000\n0.000000 9.495971 0.000000\n0.000000 0.000000 9.613718\nRb Ge B O\n4 4 12 28\ndirect\n0.754130 0.514637 0.174358 Rb\n0.254130 0.485363 0.825642 Rb\n0.254130 0.985363 0.674358 Rb\n0.754130 0.014637 0.325642 Rb\n0.270664 0.756976 0.100142 Ge\n0.770664 0.243024 0.899858 Ge\n0.770664 0.743024 0.600142 Ge\n0.270664 0.256976 0.399858 Ge\n0.305178 0.525237 0.276935 B\n0.805178 0.474763 0.723065 B\n0.805178 0.974763 0.776935 B\n0.305178 0.025237 0.223065 B\n0.896699 0.822836 0.981266 B\n0.396699 0.177164 0.018734 B\n0.396699 0.677164 0.481266 B\n0.896699 0.322836 0.518734 B\n0.565790 0.848930 0.925516 B\n0.065790 0.151070 0.074484 B\n0.065790 0.651070 0.425516 B\n0.565790 0.348930 0.574484 B\n0.609033 0.937823 0.818988 O\n0.109033 0.062177 0.181012 O\n0.109033 0.562177 0.318988 O\n0.609033 0.437823 0.681012 O\n0.705165 0.796260 0.014109 O\n0.205165 0.203740 0.985891 O\n0.205165 0.703740 0.514109 O\n0.705165 0.296260 0.485891 O\n0.445363 0.584526 0.379389 O\n0.945363 0.415474 0.620611 O\n0.945363 0.915474 0.879389 O\n0.445363 0.084526 0.120611 O\n0.022249 0.748941 0.063895 O\n0.522249 0.251059 0.936105 O\n0.522249 0.751059 0.563895 O\n0.022249 0.248941 0.436105 O\n0.378394 0.807576 0.939142 O\n0.878394 0.192424 0.060858 O\n0.878394 0.692424 0.439142 O\n0.378394 0.307576 0.560858 O\n0.344345 0.583846 0.136141 O\n0.844345 0.416154 0.863859 O\n0.844345 0.916154 0.636141 O\n0.344345 0.083846 0.363859 O\n0.328770 0.872193 0.235835 O\n0.828770 0.127807 0.764165 O\n0.828770 0.627807 0.735835 O\n0.328770 0.372193 0.264165 O\n",
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"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Ge-O-Rb",
"density": 3.122934056056278,
"density_atomic": 0.07459625768095965,
"volume": 643.4639148426313,
"volume_molar": 8.072979727422872,
"formula_full": "Rb4 Ge4 B12 O28",
"formula_reduced": "RbGeB3O7",
"formula_anonymous": "ABC3D7",
"energy": -367.94115403,
"energy_per_atom": -7.665440708958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.70515403,
"band_gap": 4.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.295000Z",
"spacegroup": 33
},
{
"id": "mp-1218640",
"created_at": "2022-09-04T14:42:40.133940Z",
"structure_string": "Sr2 Y1 Cu2 Bi1 Pb1 O8\n1.0\n-1.887797 1.887797 15.572670\n1.887797 -1.887797 15.572670\n1.887797 1.887797 -15.572670\nSr Y Cu Bi Pb O\n2 1 2 1 1 8\ndirect\n0.616521 0.616521 0.000000 Sr\n0.388697 0.388697 0.000000 Sr\n0.501263 0.501263 0.000000 Y\n0.054801 0.054801 0.000000 Cu\n0.948873 0.948873 0.000000 Cu\n0.798722 0.798722 0.000000 Bi\n0.199787 0.199787 0.000000 Pb\n0.127841 0.127841 0.000000 O\n0.866548 0.866548 0.000000 O\n0.046177 0.546177 0.500000 O\n0.451226 0.951226 0.500000 O\n0.951226 0.451226 0.500000 O\n0.546177 0.046177 0.500000 O\n0.697561 0.697561 0.000000 O\n0.304580 0.304580 0.000000 O\n",
"nsites": 15,
"nelements": 6,
"elements": [
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"Y",
"Cu",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Cu-O-Pb-Sr-Y",
"density": 6.9971156576520706,
"density_atomic": 0.06757057334210226,
"volume": 221.9901246664976,
"volume_molar": 8.912371853810644,
"formula_full": "Sr2 Y1 Cu2 Bi1 Pb1 O8",
"formula_reduced": "Sr2YCu2BiPbO8",
"formula_anonymous": "ABCD2E2F8",
"energy": -97.67906824,
"energy_per_atom": -6.511937882666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.18306824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.775000Z",
"spacegroup": 107
}
]
}