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{
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{
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"structure_string": "Al8 Cr4 O20\n1.0\n-1.803289 4.725931 -0.000250\n-5.411946 -4.726724 0.000066\n-3.607370 -0.000809 9.593577\nAl Cr O\n8 4 20\ndirect\n0.430116 0.150414 0.559338 Al\n0.929958 0.650355 0.559438 Al\n0.239459 0.959840 0.940580 Al\n0.739477 0.459855 0.940459 Al\n0.760600 0.040204 0.059419 Al\n0.260471 0.540333 0.059387 Al\n0.570073 0.849723 0.440596 Al\n0.070061 0.349625 0.440542 Al\n0.651631 0.282773 0.249767 Cr\n0.348057 0.717169 0.750036 Cr\n0.151793 0.782612 0.250062 Cr\n0.848337 0.217215 0.750023 Cr\n0.480610 0.006519 0.750017 O\n0.980522 0.506461 0.750010 O\n0.519329 0.993508 0.249994 O\n0.019346 0.493399 0.249989 O\n0.513134 0.418770 0.115210 O\n0.013241 0.918621 0.115383 O\n0.378567 0.284010 0.384655 O\n0.878566 0.783934 0.384721 O\n0.621399 0.716004 0.615382 O\n0.121568 0.216068 0.615273 O\n0.486759 0.581357 0.884703 O\n0.986872 0.081315 0.884723 O\n0.753341 0.130078 0.428228 O\n0.253387 0.630042 0.428291 O\n0.931613 0.308301 0.071781 O\n0.431616 0.808258 0.071838 O\n0.068388 0.691694 0.928251 O\n0.568416 0.191716 0.928257 O\n0.246600 0.869927 0.571809 O\n0.746694 0.369900 0.571837 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Al-Cr-O",
"density": 3.775538464786916,
"density_atomic": 0.0978158378170767,
"volume": 327.14538579981814,
"volume_molar": 6.156611132096907,
"formula_full": "Al8 Cr4 O20",
"formula_reduced": "Al2CrO5",
"formula_anonymous": "AB2C5",
"energy": -259.42201095,
"energy_per_atom": -8.1069378421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.68601095,
"band_gap": 0.3273999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.129000Z",
"spacegroup": 63
},
{
"id": "mp-773505",
"created_at": "2022-09-04T14:39:34.852179Z",
"structure_string": "Al4 Cr2 O10\n1.0\n2.221236 4.440761 0.000309\n-3.162987 4.358209 0.018946\n-2.234339 1.118115 6.365258\nAl Cr O\n4 2 10\ndirect\n0.639644 0.741574 0.713332 Al\n0.382539 0.256154 0.782640 Al\n0.616523 0.741227 0.213437 Al\n0.358977 0.256206 0.282605 Al\n0.999707 0.998212 0.497904 Cr\n0.999346 0.998889 0.998271 Cr\n0.036455 0.620999 0.653170 O\n0.735518 0.830414 0.944576 O\n0.431708 0.830123 0.444428 O\n0.658583 0.376581 0.842559 O\n0.339389 0.621498 0.154132 O\n0.199925 0.998647 0.748055 O\n0.567034 0.167149 0.551504 O\n0.262766 0.167821 0.051319 O\n0.962398 0.376002 0.342181 O\n0.797880 0.999168 0.247912 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Al-Cr-O",
"density": 4.0955064067479805,
"density_atomic": 0.10610549838057826,
"volume": 150.79331650289546,
"volume_molar": 5.675616110297922,
"formula_full": "Al4 Cr2 O10",
"formula_reduced": "Al2CrO5",
"formula_anonymous": "AB2C5",
"energy": -129.7876483,
"energy_per_atom": -8.11172801875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -118.9196483,
"band_gap": 0.4480999999999993,
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"is_magnetic": true,
"total_magnetization": 4.0004242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.757000Z",
"spacegroup": 15
},
{
"id": "mp-1246981",
"created_at": "2022-09-04T14:40:17.295484Z",
"structure_string": "Al4 Cr2 N6\n1.0\n5.479332 -0.045460 0.000000\n-2.777837 4.812753 0.000000\n0.000000 0.000000 5.028387\nAl Cr N\n4 2 6\ndirect\n0.339068 0.331089 0.492004 Al\n0.660932 0.992021 0.492004 Al\n0.660932 0.668911 0.992004 Al\n0.339068 0.007979 0.992004 Al\n0.000000 0.655676 0.489082 Cr\n0.000000 0.344324 0.989082 Cr\n0.343897 0.331813 0.869484 N\n0.656103 0.987915 0.869484 N\n0.656103 0.668187 0.369484 N\n0.343897 0.012085 0.369484 N\n0.000000 0.680620 0.875944 N\n0.000000 0.319380 0.375944 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"Cr",
"N"
],
"chemical_system": "Al-Cr-N",
"density": 3.724043966016949,
"density_atomic": 0.09093185502138505,
"volume": 131.96695478364407,
"volume_molar": 6.622696478130499,
"formula_full": "Al4 Cr2 N6",
"formula_reduced": "Al2CrN3",
"formula_anonymous": "AB2C3",
"energy": -97.12714232,
"energy_per_atom": -8.093928526666668,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -94.96114232,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.9936537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.142000Z",
"spacegroup": 36
}
]
}