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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.63239172,
"band_gap": 0.245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0084157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.977000Z",
"spacegroup": 15
},
{
"id": "mp-1190668",
"created_at": "2022-09-04T14:40:01.843187Z",
"structure_string": "Co2 Br4 N12 O4\n1.0\n4.884546 4.752282 0.000000\n-4.884546 4.752282 0.000000\n0.000000 3.845214 9.823896\nCo Br N O\n2 4 12 4\ndirect\n0.034631 0.965369 0.750000 Co\n0.965369 0.034631 0.250000 Co\n0.785386 0.050585 0.549564 Br\n0.949415 0.214614 0.950436 Br\n0.214614 0.949415 0.450436 Br\n0.050585 0.785386 0.049564 Br\n0.657250 0.342750 0.750000 N\n0.342750 0.657250 0.250000 N\n0.194282 0.805718 0.750000 N\n0.805718 0.194282 0.250000 N\n0.094578 0.211048 0.779157 N\n0.788952 0.905422 0.720843 N\n0.905422 0.788952 0.220843 N\n0.211048 0.094578 0.279157 N\n0.878393 0.859138 0.943426 N\n0.140862 0.121607 0.556574 N\n0.121607 0.140862 0.056574 N\n0.859138 0.878393 0.443426 N\n0.722976 0.505967 0.668139 O\n0.494033 0.277024 0.831861 O\n0.277024 0.494033 0.331861 O\n0.505967 0.722976 0.168139 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 2.4378034741096504,
"density_atomic": 0.048237247841129226,
"volume": 456.0790879375548,
"volume_molar": 12.484420296601694,
"formula_full": "Co2 Br4 N12 O4",
"formula_reduced": "CoBr2(N3O)2",
"formula_anonymous": "AB2C2D6",
"energy": -115.24222707,
"energy_per_atom": -5.238283048636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.88622707000002,
"band_gap": 0.4408,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.860000Z",
"spacegroup": 15
},
{
"id": "mp-1182488",
"created_at": "2022-09-04T14:41:26.896712Z",
"structure_string": "Co2 Br4 N12 O2\n1.0\n4.062517 -5.865592 0.000000\n4.062517 5.865592 0.000000\n0.000000 0.000000 11.783070\nCo Br N O\n2 4 12 2\ndirect\n0.788508 0.211492 0.250000 Co\n0.211492 0.788508 0.750000 Co\n0.858139 0.858139 0.500000 Br\n0.858139 0.858139 0.000000 Br\n0.141861 0.141861 0.500000 Br\n0.141861 0.141861 0.000000 Br\n0.266409 0.733591 0.250000 N\n0.733591 0.266409 0.750000 N\n0.916541 0.083459 0.250000 N\n0.083459 0.916541 0.750000 N\n0.521858 0.231955 0.250000 N\n0.231956 0.521858 0.750000 N\n0.478142 0.768044 0.750000 N\n0.768045 0.478142 0.250000 N\n0.644808 0.355192 0.164900 N\n0.355192 0.644808 0.835100 N\n0.644808 0.355192 0.335100 N\n0.355192 0.644808 0.664900 N\n0.363947 0.636053 0.250000 O\n0.636053 0.363947 0.750000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Co",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-N-O",
"density": 1.8852795072624233,
"density_atomic": 0.035615127218066124,
"volume": 561.5591340596084,
"volume_molar": 16.90894075185336,
"formula_full": "Co2 Br4 N12 O2",
"formula_reduced": "CoBr2N6O",
"formula_anonymous": "ABC2D6",
"energy": -113.04516911,
"energy_per_atom": -5.6522584555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06316911000002,
"band_gap": 0.0002999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.675000Z",
"spacegroup": 63
}
]
}