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{
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"id": "mp-1214253",
"created_at": "2022-09-04T14:39:12.152943Z",
"structure_string": "C16 Se4 Br16\n1.0\n4.500666 0.000000 0.000000\n0.000000 14.381985 0.000000\n0.000000 1.674727 15.252717\nC Se Br\n16 4 16\ndirect\n0.643670 0.958149 0.296074 C\n0.356330 0.041851 0.703926 C\n0.143670 0.541851 0.703926 C\n0.856330 0.458149 0.296074 C\n0.581436 0.890992 0.146968 C\n0.418564 0.109008 0.853032 C\n0.081436 0.609008 0.853032 C\n0.918564 0.390992 0.146968 C\n0.458592 0.837785 0.217046 C\n0.541408 0.162215 0.782954 C\n0.958592 0.662215 0.782954 C\n0.041408 0.337785 0.217046 C\n0.493335 0.874969 0.300125 C\n0.506665 0.125031 0.699875 C\n0.993335 0.625031 0.699875 C\n0.006665 0.374969 0.300125 C\n0.736185 0.499861 0.180450 Se\n0.263815 0.500139 0.819550 Se\n0.236185 0.000139 0.819550 Se\n0.763815 0.999861 0.180450 Se\n0.765323 0.528982 0.387611 Br\n0.234677 0.471018 0.612389 Br\n0.265323 0.971018 0.612389 Br\n0.734677 0.028982 0.387611 Br\n0.605978 0.862516 0.031154 Br\n0.394022 0.137484 0.968846 Br\n0.105978 0.637484 0.968846 Br\n0.894022 0.362516 0.031154 Br\n0.257476 0.724094 0.206979 Br\n0.742524 0.275906 0.793021 Br\n0.757476 0.775906 0.793021 Br\n0.242524 0.224094 0.206979 Br\n0.841092 0.686998 0.594453 Br\n0.158908 0.313002 0.405547 Br\n0.341092 0.813002 0.405547 Br\n0.658908 0.186998 0.594453 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"C",
"Se",
"Br"
],
"chemical_system": "Br-C-Se",
"density": 3.004714831226491,
"density_atomic": 0.03646361079561112,
"volume": 987.2856586197734,
"volume_molar": 16.515481129271063,
"formula_full": "C16 Se4 Br16",
"formula_reduced": "C4SeBr4",
"formula_anonymous": "AB4C4",
"energy": -186.86242838,
"energy_per_atom": -5.190623010555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.43042838,
"band_gap": 2.7672,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.143000Z",
"spacegroup": 14
},
{
"id": "mp-4148",
"created_at": "2022-09-04T14:39:12.156741Z",
"structure_string": "Ho1 Si2 Pd2\n1.0\n-2.067050 2.067050 5.013318\n2.067050 -2.067050 5.013318\n2.067050 2.067050 -5.013318\nHo Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.615322 0.615322 0.000000 Si\n0.384678 0.384678 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Pd"
],
"chemical_system": "Ho-Pd-Si",
"density": 8.409939949474161,
"density_atomic": 0.058355634554901115,
"volume": 85.68152909546359,
"volume_molar": 10.319724574898347,
"formula_full": "Ho1 Si2 Pd2",
"formula_reduced": "Ho(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.34425913,
"energy_per_atom": -6.068851826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.48625913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.108000Z",
"spacegroup": 139
}
]
}