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{
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"structure_string": "Ba1 Mg30 Mn1 O32\n1.0\n8.666479 0.000000 0.000000\n0.000000 8.666479 0.000000\n0.000000 0.000000 8.666233\nBa Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\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\n0.243382 0.243382 0.000000 Mg\n0.756618 0.243382 0.000000 Mg\n0.243382 0.756618 0.000000 Mg\n0.756618 0.756618 0.000000 Mg\n0.249365 0.249365 0.500000 Mg\n0.750635 0.249365 0.500000 Mg\n0.249365 0.750635 0.500000 Mg\n0.750635 0.750635 0.500000 Mg\n0.250198 0.000000 0.251518 Mg\n0.749802 0.000000 0.251518 Mg\n0.242470 0.500000 0.257387 Mg\n0.757530 0.500000 0.257387 Mg\n0.250198 0.000000 0.748482 Mg\n0.749802 0.000000 0.748482 Mg\n0.242470 0.500000 0.742613 Mg\n0.757530 0.500000 0.742613 Mg\n0.000000 0.250198 0.251518 Mg\n0.500000 0.242470 0.257387 Mg\n0.000000 0.749802 0.251518 Mg\n0.500000 0.757530 0.257387 Mg\n0.000000 0.250198 0.748482 Mg\n0.500000 0.242470 0.742613 Mg\n0.000000 0.749802 0.748482 Mg\n0.500000 0.757530 0.742613 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.257758 O\n0.500000 0.000000 0.256398 O\n0.000000 0.500000 0.256398 O\n0.500000 0.500000 0.278996 O\n0.000000 0.000000 0.742242 O\n0.500000 0.000000 0.743602 O\n0.000000 0.500000 0.743602 O\n0.500000 0.500000 0.721004 O\n0.250315 0.250315 0.249160 O\n0.749685 0.250315 0.249160 O\n0.250315 0.749685 0.249160 O\n0.749685 0.749685 0.249160 O\n0.250315 0.250315 0.750840 O\n0.749685 0.250315 0.750840 O\n0.250315 0.749685 0.750840 O\n0.749685 0.749685 0.750840 O\n0.250974 0.000000 0.000000 O\n0.749026 0.000000 0.000000 O\n0.221423 0.500000 0.000000 O\n0.778577 0.500000 0.000000 O\n0.249361 0.000000 0.500000 O\n0.750639 0.000000 0.500000 O\n0.244459 0.500000 0.500000 O\n0.755541 0.500000 0.500000 O\n0.000000 0.250974 0.000000 O\n0.500000 0.221423 0.000000 O\n0.000000 0.749026 0.000000 O\n0.500000 0.778577 0.000000 O\n0.000000 0.249361 0.500000 O\n0.500000 0.244459 0.500000 O\n0.000000 0.750639 0.500000 O\n0.500000 0.755541 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "Ba-Mg-Mn-O",
"density": 3.656785611252655,
"density_atomic": 0.09832506330544345,
"volume": 650.9021997899578,
"volume_molar": 6.1247260439512,
"formula_full": "Ba1 Mg30 Mn1 O32",
"formula_reduced": "BaMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -405.10083651,
"energy_per_atom": -6.32970057046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.44883651,
"band_gap": 2.6461,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0018963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.257000Z",
"spacegroup": 123
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}