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"structure_string": "La2 Mg2 Cr2 Ag2 O12\n1.0\n5.515894 -0.005067 0.033342\n-0.005169 5.640607 -0.003461\n0.038974 -0.004855 7.820481\nLa Mg Cr Ag O\n2 2 2 2 12\ndirect\n0.002501 0.939574 0.749422 La\n0.503091 0.560365 0.250341 La\n0.474912 0.447525 0.758925 Mg\n0.974928 0.052790 0.258839 Mg\n0.488784 0.013421 0.504509 Cr\n0.988740 0.486392 0.004224 Cr\n0.487190 0.002168 0.000963 Ag\n0.986292 0.496822 0.500979 Ag\n0.107471 0.407853 0.228129 O\n0.180609 0.270597 0.907891 O\n0.234525 0.208774 0.564558 O\n0.309955 0.675364 0.939091 O\n0.376499 0.725748 0.571221 O\n0.338969 0.948308 0.273283 O\n0.607945 0.091901 0.729921 O\n0.680759 0.231262 0.408402 O\n0.732286 0.289956 0.063833 O\n0.808922 0.826340 0.438613 O\n0.877458 0.773240 0.071767 O\n0.838158 0.551598 0.775092 O\n",
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"structure_string": "Ba4 Sm4 Eu4 V4 O24\n1.0\n8.420404 0.000000 0.000000\n0.000000 8.549867 0.000000\n0.000000 0.000000 8.477028\nBa Sm Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.750000 0.250000 Sm\n0.750000 0.250000 0.250000 Sm\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.250000 V\n0.750000 0.250000 0.750000 V\n0.250000 0.750000 0.750000 V\n0.023500 0.225565 0.274827 O\n0.976500 0.774435 0.274827 O\n0.976500 0.225565 0.725173 O\n0.023500 0.774435 0.725173 O\n0.280868 0.020918 0.218481 O\n0.280868 0.979082 0.781519 O\n0.719132 0.979082 0.218481 O\n0.719132 0.020918 0.781519 O\n0.217707 0.279454 0.021281 O\n0.782293 0.279454 0.978719 O\n0.217707 0.720546 0.978719 O\n0.782293 0.720546 0.021281 O\n0.476500 0.274435 0.225173 O\n0.523500 0.725565 0.225173 O\n0.523500 0.274435 0.774827 O\n0.476500 0.725565 0.774827 O\n0.219132 0.479082 0.281519 O\n0.219132 0.520918 0.718481 O\n0.780868 0.520918 0.281519 O\n0.780868 0.479082 0.718481 O\n0.282293 0.220546 0.478719 O\n0.717707 0.220546 0.521281 O\n0.282293 0.779454 0.521281 O\n0.717707 0.779454 0.478719 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sm",
"Eu",
"V",
"O"
],
"chemical_system": "Ba-Eu-O-Sm-V",
"density": 6.384207938250405,
"density_atomic": 0.06554266345397884,
"volume": 610.289510558054,
"volume_molar": 9.188123342330268,
"formula_full": "Ba4 Sm4 Eu4 V4 O24",
"formula_reduced": "BaSmEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -346.29769124,
"energy_per_atom": -8.657442281,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.00969124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1282942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.547000Z",
"spacegroup": 48
},
{
"id": "mp-1043991",
"created_at": "2022-09-04T14:40:09.576245Z",
"structure_string": "La2 Mg2 Ta2 Fe2 O12\n1.0\n-0.000129 5.454329 -0.013552\n0.001872 -0.019602 8.032772\n5.618781 -0.000227 0.001288\nLa Mg Ta Fe O\n2 2 2 2 12\ndirect\n0.992172 0.249856 0.048941 La\n0.492056 0.749772 0.451329 La\n0.525924 0.256952 0.553772 Mg\n0.025825 0.757136 0.946453 Mg\n0.002659 0.498091 0.509707 Ta\n0.502791 0.998140 0.990264 Ta\n0.499005 0.499114 0.004387 Fe\n0.998821 0.998916 0.495525 Fe\n0.647293 0.769331 0.035182 O\n0.146751 0.269165 0.465187 O\n0.194604 0.938625 0.183640 O\n0.694331 0.438818 0.316282 O\n0.164216 0.570877 0.203461 O\n0.664397 0.070976 0.296356 O\n0.902051 0.734346 0.566619 O\n0.401694 0.234172 0.932938 O\n0.281851 0.557242 0.716314 O\n0.782030 0.057700 0.783732 O\n0.290952 0.925292 0.724810 O\n0.790573 0.425484 0.775100 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-Ta",
"density": 6.691359007708056,
"density_atomic": 0.08124259303364038,
"volume": 246.17628823982187,
"volume_molar": 7.4125412977727,
"formula_full": "La2 Mg2 Ta2 Fe2 O12",
"formula_reduced": "LaMgTaFeO6",
"formula_anonymous": "ABCDE6",
"energy": -174.17942212,
"energy_per_atom": -8.708971106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.42342212,
"band_gap": 2.8630000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.436000Z",
"spacegroup": 7
}
]
}