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{
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"id": "mp-1246117",
"created_at": "2022-09-04T14:46:18.104318Z",
"structure_string": "Co4 C8 N12\n1.0\n8.191679 -1.229321 1.381087\n9.422752 6.962094 0.000000\n-0.788666 1.067409 4.872145\nCo C N\n4 8 12\ndirect\n0.000000 0.016643 0.750000 Co\n0.000000 0.983357 0.250000 Co\n0.000000 0.522148 0.750000 Co\n0.000000 0.477852 0.250000 Co\n0.231502 0.695558 0.621980 C\n0.768498 0.927059 0.878020 C\n0.768498 0.304442 0.378020 C\n0.231502 0.072941 0.121980 C\n0.218361 0.531005 0.853206 C\n0.781639 0.749367 0.646794 C\n0.781639 0.468995 0.146794 C\n0.218361 0.250633 0.353206 C\n0.157718 0.819065 0.523843 N\n0.842282 0.976783 0.976157 N\n0.842282 0.180935 0.476157 N\n0.157718 0.023217 0.023843 N\n0.320330 0.568126 0.741848 N\n0.679670 0.888456 0.758152 N\n0.679670 0.431874 0.258152 N\n0.320330 0.111544 0.241848 N\n0.199872 0.483490 0.056932 N\n0.800128 0.683361 0.443068 N\n0.800128 0.516510 0.943068 N\n0.199872 0.316639 0.556932 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 2.3332171197213216,
"density_atomic": 0.06745827348548897,
"volume": 355.7754854956771,
"volume_molar": 8.927208552551274,
"formula_full": "Co4 C8 N12",
"formula_reduced": "CoC2N3",
"formula_anonymous": "AB2C3",
"energy": -194.62710808000003,
"energy_per_atom": -8.109462836666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.29510808,
"band_gap": 0.0469999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.762000Z",
"spacegroup": 15
},
{
"id": "mp-29912",
"created_at": "2022-09-04T14:46:18.112402Z",
"structure_string": "Sb16 Mo8 Se8\n1.0\n6.577051 0.000000 0.000000\n0.000000 6.669606 0.000000\n0.000000 1.403663 18.699973\nSb Mo Se\n16 8 8\ndirect\n0.401914 0.199469 0.274074 Sb\n0.901914 0.800531 0.225926 Sb\n0.598086 0.800531 0.725926 Sb\n0.098086 0.199469 0.774074 Sb\n0.848905 0.200373 0.273675 Sb\n0.348905 0.799627 0.226325 Sb\n0.151095 0.799627 0.726325 Sb\n0.651095 0.200373 0.773675 Sb\n0.375422 0.074273 0.426188 Sb\n0.875422 0.925727 0.073812 Sb\n0.624578 0.925727 0.573812 Sb\n0.124578 0.074273 0.926188 Sb\n0.874560 0.074376 0.425893 Sb\n0.374560 0.925624 0.074107 Sb\n0.125440 0.925624 0.574107 Sb\n0.625440 0.074376 0.925893 Sb\n0.875632 0.674206 0.494842 Mo\n0.375632 0.325794 0.005158 Mo\n0.124368 0.325794 0.505158 Mo\n0.624368 0.674206 0.994842 Mo\n0.625112 0.325637 0.505320 Mo\n0.125112 0.674363 0.994680 Mo\n0.374888 0.674363 0.494680 Mo\n0.874888 0.325637 0.005320 Mo\n0.874779 0.412469 0.599496 Se\n0.374779 0.587531 0.900504 Se\n0.125221 0.587531 0.400504 Se\n0.625221 0.412469 0.099496 Se\n0.625549 0.587874 0.400673 Se\n0.125549 0.412126 0.099327 Se\n0.374451 0.412126 0.599327 Se\n0.874451 0.587874 0.900673 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sb",
"Mo",
"Se"
],
"chemical_system": "Mo-Sb-Se",
"density": 6.776089778134391,
"density_atomic": 0.03901014909461723,
"volume": 820.2993513914943,
"volume_molar": 15.437369248175875,
"formula_full": "Sb16 Mo8 Se8",
"formula_reduced": "Sb2MoSe",
"formula_anonymous": "ABC2",
"energy": -196.30853776,
"energy_per_atom": -6.134641805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.46053776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.333000Z",
"spacegroup": 14
}
]
}