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{
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{
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{
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{
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"id": "mp-778114",
"created_at": "2022-09-04T14:40:18.699004Z",
"structure_string": "Sm4 Ge4 O14\n1.0\n0.000000 5.089980 5.089980\n5.089980 0.000000 5.089980\n5.089980 5.089980 0.000000\nSm Ge O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.125000 0.125000 Sm\n0.625000 0.625000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.125000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n0.299226 0.700774 0.700774 O\n0.549226 0.950774 0.950774 O\n0.700774 0.299226 0.700774 O\n0.000000 0.000000 0.000000 O\n0.299226 0.700774 0.299226 O\n0.700774 0.700774 0.299226 O\n0.299226 0.299226 0.700774 O\n0.250000 0.250000 0.250000 O\n0.549226 0.549226 0.950774 O\n0.950774 0.549226 0.950774 O\n0.950774 0.950774 0.549226 O\n0.549226 0.950774 0.549226 O\n0.700774 0.299226 0.299226 O\n0.950774 0.549226 0.549226 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sm",
"density": 7.026382691001053,
"density_atomic": 0.08341505827607405,
"volume": 263.74134904021594,
"volume_molar": 7.219488764329414,
"formula_full": "Sm4 Ge4 O14",
"formula_reduced": "Sm2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -171.95761034999998,
"energy_per_atom": -7.81625501590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.33961035,
"band_gap": 2.5577,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.087000Z",
"spacegroup": 227
},
{
"id": "mp-1026508",
"created_at": "2022-09-04T14:40:18.776387Z",
"structure_string": "Ba1 Mg14 Ga1\n1.0\n6.568935 0.000000 0.000000\n-3.284467 5.688864 0.000000\n0.000000 -0.000000 10.598780\nBa Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.178605 0.839302 0.125000 Mg\n0.161900 0.830950 0.625000 Mg\n0.660698 0.321395 0.125000 Mg\n0.669050 0.338100 0.625000 Mg\n0.660698 0.839302 0.125000 Mg\n0.669050 0.830950 0.625000 Mg\n0.336833 0.163167 0.390632 Mg\n0.336833 0.163167 0.859368 Mg\n0.336833 0.673666 0.390632 Mg\n0.336833 0.673666 0.859368 Mg\n0.826334 0.163167 0.390632 Mg\n0.826334 0.163167 0.859368 Mg\n0.833333 0.666667 0.369394 Mg\n0.833333 0.666667 0.880606 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Ga"
],
"chemical_system": "Ba-Ga-Mg",
"density": 2.294637158920509,
"density_atomic": 0.04039648605984424,
"volume": 396.07405397333935,
"volume_molar": 14.907585652570544,
"formula_full": "Ba1 Mg14 Ga1",
"formula_reduced": "BaMg14Ga",
"formula_anonymous": "ABC14",
"energy": -26.39194114,
"energy_per_atom": -1.64949632125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.39194114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.085000Z",
"spacegroup": 187
}
]
}