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{
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"structure_string": "Gd6 Mg1 In2 O12\n1.0\n6.992414 -0.024871 -0.024496\n-0.188521 6.954682 -0.170870\n-0.183336 -0.331927 6.827497\nGd Mg In O\n6 1 2 12\ndirect\n0.072167 0.548982 0.257191 Gd\n0.246524 0.061015 0.537332 Gd\n0.426559 0.791904 0.935306 Gd\n0.593108 0.257131 0.113015 Gd\n0.746597 0.925328 0.449230 Gd\n0.894561 0.438742 0.739780 Gd\n0.301150 0.388584 0.854515 Mg\n0.968019 0.973850 0.974842 In\n0.492949 0.512445 0.500151 In\n0.135383 0.603157 0.926765 O\n0.064539 0.872535 0.321834 O\n0.201824 0.403792 0.561088 O\n0.355903 0.117479 0.888930 O\n0.395973 0.514905 0.194498 O\n0.461653 0.817349 0.601925 O\n0.531344 0.194485 0.425573 O\n0.569341 0.493201 0.822723 O\n0.656008 0.936156 0.126562 O\n0.797343 0.586957 0.461602 O\n0.930036 0.134643 0.634259 O\n0.899018 0.317359 0.062879 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Mg",
"In",
"O"
],
"chemical_system": "Gd-In-Mg-O",
"density": 6.9586652644585625,
"density_atomic": 0.06333711591831526,
"volume": 331.55914498985595,
"volume_molar": 9.508075435210293,
"formula_full": "Gd6 Mg1 In2 O12",
"formula_reduced": "Gd6MgIn2O12",
"formula_anonymous": "AB2C6D12",
"energy": -218.02264955000004,
"energy_per_atom": -10.382030930952382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.77864955,
"band_gap": 1.3417,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9994478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.485000Z",
"spacegroup": 1
},
{
"id": "mp-1198134",
"created_at": "2022-09-04T14:46:40.359744Z",
"structure_string": "Ta24 As8\n1.0\n10.319678 0.000000 0.000000\n0.000000 10.319678 0.000000\n0.000000 0.000000 5.226422\nTa As\n24 8\ndirect\n0.903022 0.585027 0.025304 Ta\n0.096978 0.414973 0.025304 Ta\n0.914973 0.403022 0.525304 Ta\n0.085027 0.596978 0.525304 Ta\n0.596978 0.914973 0.474696 Ta\n0.403022 0.085027 0.474696 Ta\n0.585027 0.096978 0.974696 Ta\n0.414973 0.903022 0.974696 Ta\n0.850133 0.016944 0.728113 Ta\n0.149867 0.983056 0.728113 Ta\n0.483056 0.350133 0.228113 Ta\n0.516944 0.649867 0.228113 Ta\n0.649867 0.483056 0.771887 Ta\n0.350133 0.516944 0.771887 Ta\n0.016944 0.149867 0.271887 Ta\n0.983056 0.850133 0.271887 Ta\n0.286048 0.188554 0.989990 Ta\n0.713952 0.811446 0.989990 Ta\n0.311446 0.786048 0.489990 Ta\n0.688554 0.213952 0.489990 Ta\n0.213952 0.311446 0.510010 Ta\n0.786048 0.688554 0.510010 Ta\n0.188554 0.713952 0.010010 Ta\n0.811446 0.286048 0.010010 Ta\n0.794889 0.026731 0.227339 As\n0.205111 0.973269 0.227339 As\n0.473269 0.294889 0.727339 As\n0.526731 0.705111 0.727339 As\n0.705111 0.473269 0.272661 As\n0.294889 0.526731 0.272661 As\n0.026731 0.205111 0.772661 As\n0.973269 0.794889 0.772661 As\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ta",
"As"
],
"chemical_system": "As-Ta",
"density": 14.744355255830564,
"density_atomic": 0.057492767185633356,
"volume": 556.5917517359707,
"volume_molar": 10.474605858778093,
"formula_full": "Ta24 As8",
"formula_reduced": "Ta3As",
"formula_anonymous": "AB3",
"energy": -332.22409162,
"energy_per_atom": -10.382002863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.22409162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.925000Z",
"spacegroup": 86
}
]
}