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"updated_at": "2021-11-28T01:35:02.168000Z",
"spacegroup": 221
},
{
"id": "mp-570168",
"created_at": "2022-09-04T14:40:35.708539Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n7.828958 0.000000 0.000000\n0.000000 9.890867 0.000000\n0.000000 0.000000 13.731071\nRb Zn Br\n8 4 16\ndirect\n0.250000 0.484541 0.673941 Rb\n0.750000 0.374578 0.905473 Rb\n0.750000 0.874578 0.594527 Rb\n0.250000 0.125422 0.405473 Rb\n0.250000 0.625422 0.094527 Rb\n0.750000 0.015459 0.173941 Rb\n0.750000 0.515459 0.326059 Rb\n0.250000 0.984541 0.826059 Rb\n0.250000 0.225595 0.077576 Zn\n0.750000 0.274405 0.577576 Zn\n0.250000 0.725595 0.422424 Zn\n0.750000 0.774405 0.922424 Zn\n0.250000 0.819328 0.587178 Br\n0.501834 0.816191 0.341836 Br\n0.501834 0.316191 0.158164 Br\n0.498166 0.183809 0.658164 Br\n0.998166 0.816191 0.341836 Br\n0.250000 0.481170 0.416534 Br\n0.750000 0.018830 0.916534 Br\n0.998166 0.316191 0.158164 Br\n0.250000 0.981170 0.083466 Br\n0.750000 0.180672 0.412822 Br\n0.001834 0.683809 0.841836 Br\n0.250000 0.319328 0.912822 Br\n0.750000 0.680672 0.087178 Br\n0.001834 0.183809 0.658164 Br\n0.750000 0.518830 0.583466 Br\n0.498166 0.683809 0.841836 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.473044641906391,
"density_atomic": 0.02633390674552538,
"volume": 1063.2679864242975,
"volume_molar": 22.868390999460317,
"formula_full": "Rb8 Zn4 Br16",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -87.79060986,
"energy_per_atom": -3.135378923571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24660986,
"band_gap": 3.6395,
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"total_magnetization": 0.0079547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.803000Z",
"spacegroup": 62
},
{
"id": "mp-556298",
"created_at": "2022-09-04T14:40:33.660871Z",
"structure_string": "Si2 H24 C4 N4 F12\n1.0\n6.406600 0.000000 0.000000\n0.000000 7.309531 0.000000\n0.000000 0.000000 9.484001\nSi H C N F\n2 24 4 4 12\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.870021 0.658314 0.632733 H\n0.139318 0.501314 0.140866 H\n0.860682 0.498686 0.859134 H\n0.639318 0.998686 0.640866 H\n0.139318 0.498686 0.859134 H\n0.360682 0.001314 0.359134 H\n0.129979 0.658314 0.632733 H\n0.870021 0.341686 0.367267 H\n0.360682 0.998686 0.640866 H\n0.860682 0.501314 0.140866 H\n0.370021 0.158314 0.867267 H\n0.629979 0.841686 0.132733 H\n0.500000 0.128964 0.228022 H\n0.639318 0.001314 0.359134 H\n0.000000 0.779267 0.755689 H\n0.000000 0.220733 0.244311 H\n0.129979 0.341686 0.367267 H\n0.629979 0.158314 0.867267 H\n0.000000 0.628964 0.271978 H\n0.500000 0.720733 0.255689 H\n0.000000 0.371036 0.728022 H\n0.500000 0.279267 0.744311 H\n0.370021 0.841686 0.132733 H\n0.500000 0.871036 0.771978 H\n0.500000 0.994811 0.707225 C\n0.500000 0.005189 0.292775 C\n0.000000 0.505189 0.207225 C\n0.000000 0.494811 0.792775 C\n0.500000 0.842206 0.198700 N\n0.000000 0.657794 0.698700 N\n0.000000 0.342206 0.301300 N\n0.500000 0.157794 0.801300 N\n0.500000 0.511564 0.681285 F\n0.000000 0.011564 0.818715 F\n0.309508 0.666087 0.492621 F\n0.500000 0.488436 0.318715 F\n0.309508 0.333913 0.507379 F\n0.690492 0.333913 0.507379 F\n0.190492 0.166087 0.007379 F\n0.809508 0.166087 0.007379 F\n0.690492 0.666087 0.492621 F\n0.809508 0.833913 0.992621 F\n0.000000 0.988436 0.181285 F\n0.190492 0.833913 0.992621 F\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si",
"density": 1.5419549180939425,
"density_atomic": 0.10357361126064404,
"volume": 444.12857136206765,
"volume_molar": 5.814358200608861,
"formula_full": "Si2 H24 C4 N4 F12",
"formula_reduced": "SiH12C2(NF3)2",
"formula_anonymous": "AB2C2D6E12",
"energy": -247.90885487,
"energy_per_atom": -5.389322931956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.92085487000003,
"band_gap": 6.8659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.011000Z",
"spacegroup": 58
}
]
}