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"structure_string": "Rb1 Mg30 B1 O31\n1.0\n8.339135 0.000000 0.000000\n0.000000 8.719380 0.000000\n0.000000 0.000000 8.825296\nRb Mg B O\n1 30 1 31\ndirect\n0.000000 0.006172 0.000000 Rb\n0.000000 0.002698 0.500000 Mg\n0.500000 0.006110 0.500000 Mg\n0.000000 0.504788 0.000000 Mg\n0.500000 0.501144 0.000000 Mg\n0.000000 0.500205 0.500000 Mg\n0.500000 0.497390 0.500000 Mg\n0.257057 0.999501 0.264573 Mg\n0.742943 0.999501 0.264573 Mg\n0.257057 0.999501 0.735427 Mg\n0.742943 0.999501 0.735427 Mg\n0.251270 0.502838 0.251661 Mg\n0.748730 0.502838 0.251661 Mg\n0.251270 0.502838 0.748339 Mg\n0.748730 0.502838 0.748339 Mg\n0.250716 0.743686 0.000000 Mg\n0.749284 0.743686 0.000000 Mg\n0.248353 0.749178 0.500000 Mg\n0.751647 0.749178 0.500000 Mg\n0.257683 0.268725 0.000000 Mg\n0.742317 0.268725 0.000000 Mg\n0.251414 0.252292 0.500000 Mg\n0.748586 0.252292 0.500000 Mg\n0.000000 0.749018 0.255334 Mg\n0.500000 0.754253 0.264045 Mg\n0.000000 0.749018 0.744666 Mg\n0.500000 0.754253 0.735955 Mg\n0.000000 0.255103 0.252764 Mg\n0.500000 0.242608 0.240167 Mg\n0.000000 0.255103 0.747236 Mg\n0.500000 0.242608 0.759833 Mg\n0.500000 0.919381 0.000000 B\n0.000000 0.727561 0.000000 O\n0.000000 0.744238 0.500000 O\n0.500000 0.744642 0.500000 O\n0.000000 0.283054 0.000000 O\n0.500000 0.274523 0.000000 O\n0.000000 0.257026 0.500000 O\n0.500000 0.255728 0.500000 O\n0.250011 0.752582 0.249347 O\n0.749989 0.752582 0.249347 O\n0.250011 0.752582 0.750653 O\n0.749989 0.752582 0.750653 O\n0.249867 0.247263 0.243487 O\n0.750133 0.247263 0.243487 O\n0.249867 0.247263 0.756513 O\n0.750133 0.247263 0.756513 O\n0.341471 0.976555 0.000000 O\n0.658529 0.976555 0.000000 O\n0.250811 0.001591 0.500000 O\n0.749189 0.001591 0.500000 O\n0.255645 0.509011 0.000000 O\n0.744355 0.509011 0.000000 O\n0.251014 0.499760 0.500000 O\n0.748986 0.499760 0.500000 O\n0.000000 0.999550 0.276885 O\n0.500000 0.999010 0.275548 O\n0.000000 0.999550 0.723115 O\n0.500000 0.999010 0.724452 O\n0.000000 0.501771 0.255565 O\n0.500000 0.506186 0.250520 O\n0.000000 0.501771 0.744435 O\n0.500000 0.506186 0.749480 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
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"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.4194075170751996,
"density_atomic": 0.09817584756171441,
"volume": 641.7056899905806,
"volume_molar": 6.134034907327301,
"formula_full": "Rb1 Mg30 B1 O31",
"formula_reduced": "RbMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -388.57181906000005,
"energy_per_atom": -6.167806651746033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.27481906,
"band_gap": 2.6916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.179000Z",
"spacegroup": 25
},
{
"id": "mp-1039892",
"created_at": "2022-09-04T14:39:36.256312Z",
"structure_string": "Mg30 Cr1 Si1 O32\n1.0\n8.579780 0.000000 0.000000\n0.000000 8.579780 0.000000\n0.000000 0.000000 8.527762\nMg Cr Si O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250874 0.250874 0.000000 Mg\n0.749126 0.250874 0.000000 Mg\n0.250874 0.749126 0.000000 Mg\n0.749126 0.749126 0.000000 Mg\n0.249980 0.249980 0.500000 Mg\n0.750020 0.249980 0.500000 Mg\n0.249980 0.750020 0.500000 Mg\n0.750020 0.750020 0.500000 Mg\n0.251284 0.000000 0.251118 Mg\n0.748716 0.000000 0.251118 Mg\n0.248277 0.500000 0.249908 Mg\n0.751723 0.500000 0.249908 Mg\n0.251284 0.000000 0.748882 Mg\n0.748716 0.000000 0.748882 Mg\n0.248277 0.500000 0.750092 Mg\n0.751723 0.500000 0.750092 Mg\n0.000000 0.251284 0.251118 Mg\n0.500000 0.248277 0.249908 Mg\n0.000000 0.748716 0.251118 Mg\n0.500000 0.751723 0.249908 Mg\n0.000000 0.251284 0.748882 Mg\n0.500000 0.248277 0.750092 Mg\n0.000000 0.748716 0.748882 Mg\n0.500000 0.751723 0.750092 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.259982 O\n0.500000 0.000000 0.252870 O\n0.000000 0.500000 0.252870 O\n0.500000 0.500000 0.248333 O\n0.000000 0.000000 0.740018 O\n0.500000 0.000000 0.747130 O\n0.000000 0.500000 0.747130 O\n0.500000 0.500000 0.751667 O\n0.249948 0.249948 0.249666 O\n0.750052 0.249948 0.249666 O\n0.249948 0.750052 0.249666 O\n0.750052 0.750052 0.249666 O\n0.249948 0.249948 0.750334 O\n0.750052 0.249948 0.750334 O\n0.249948 0.750052 0.750334 O\n0.750052 0.750052 0.750334 O\n0.258706 0.000000 0.000000 O\n0.741294 0.000000 0.000000 O\n0.241768 0.500000 0.000000 O\n0.758232 0.500000 0.000000 O\n0.251282 0.000000 0.500000 O\n0.748718 0.000000 0.500000 O\n0.251144 0.500000 0.500000 O\n0.748856 0.500000 0.500000 O\n0.000000 0.258706 0.000000 O\n0.500000 0.241768 0.000000 O\n0.000000 0.741294 0.000000 O\n0.500000 0.758232 0.000000 O\n0.000000 0.251282 0.500000 O\n0.500000 0.251144 0.500000 O\n0.000000 0.748718 0.500000 O\n0.500000 0.748856 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.4948968588447187,
"density_atomic": 0.10195126032019952,
"volume": 627.7509449024411,
"volume_molar": 5.906882113164852,
"formula_full": "Mg30 Cr1 Si1 O32",
"formula_reduced": "Mg30CrSiO32",
"formula_anonymous": "ABC30D32",
"energy": -408.71316029,
"energy_per_atom": -6.38614312953125,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.73016029,
"band_gap": 1.8290000000000008,
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"is_magnetic": true,
"total_magnetization": 3.9976642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.052000Z",
"spacegroup": 123
}
]
}