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"structure_string": "Mg12 Al8 Si12 O48\n1.0\n5.715221 5.715221 5.715221\n-5.715221 5.715221 -5.715221\n-5.715221 -5.715221 5.715221\nAl Mg O Si\n8 12 48 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.375000 0.250000 0.125000 Mg\n0.250000 0.875000 0.125000 Mg\n0.875000 0.125000 0.250000 Mg\n0.375000 0.625000 0.250000 Mg\n0.125000 0.750000 0.374999 Mg\n0.750000 0.625000 0.375000 Mg\n0.875000 0.250000 0.625000 Mg\n0.250000 0.375000 0.625000 Mg\n0.625000 0.375000 0.750000 Mg\n0.125000 0.875000 0.750000 Mg\n0.750000 0.125000 0.875000 Mg\n0.625000 0.750000 0.875000 Mg\n0.314316 0.398846 0.019620 O\n0.205304 0.620774 0.019620 O\n0.705303 0.185683 0.084530 O\n0.879227 0.898846 0.084530 O\n0.980380 0.185684 0.101154 O\n0.620774 0.915470 0.101154 O\n0.601153 0.415469 0.120773 O\n0.019620 0.705303 0.120773 O\n0.205304 0.084530 0.185684 O\n0.480380 0.101154 0.185684 O\n0.120774 0.519620 0.205304 O\n0.584530 0.685684 0.205304 O\n0.314317 0.415470 0.294696 O\n0.480380 0.879227 0.294696 O\n0.898846 0.519619 0.314316 O\n0.915470 0.794696 0.314317 O\n0.584530 0.398846 0.379227 O\n0.294696 0.980380 0.379227 O\n0.814317 0.019620 0.398846 O\n0.084530 0.379227 0.398846 O\n0.101154 0.120774 0.415470 O\n0.814317 0.294696 0.415470 O\n0.601153 0.685684 0.480380 O\n0.379227 0.794696 0.480380 O\n0.620774 0.205304 0.519620 O\n0.398846 0.314317 0.519620 O\n0.185684 0.705303 0.584530 O\n0.898846 0.879227 0.584530 O\n0.915470 0.620774 0.601153 O\n0.185684 0.980380 0.601153 O\n0.705303 0.019620 0.620773 O\n0.415470 0.601153 0.620774 O\n0.084530 0.205304 0.685684 O\n0.101154 0.480380 0.685684 O\n0.519619 0.120773 0.705303 O\n0.685684 0.584530 0.705303 O\n0.415469 0.314316 0.794696 O\n0.879227 0.480380 0.794696 O\n0.519620 0.898846 0.814317 O\n0.794696 0.915470 0.814317 O\n0.980380 0.294696 0.879227 O\n0.398846 0.584530 0.879227 O\n0.379226 0.084530 0.898846 O\n0.019620 0.814316 0.898846 O\n0.120774 0.101154 0.915470 O\n0.294696 0.814317 0.915470 O\n0.794696 0.379227 0.980380 O\n0.685684 0.601153 0.980380 O\n0.750000 0.374999 0.125000 Si\n0.875000 0.750000 0.125000 Si\n0.125000 0.375000 0.250000 Si\n0.625000 0.875000 0.250000 Si\n0.250000 0.125000 0.375000 Si\n0.625000 0.250000 0.375000 Si\n0.375000 0.750000 0.625000 Si\n0.750000 0.875000 0.625000 Si\n0.374999 0.125000 0.750000 Si\n0.875000 0.625000 0.750000 Si\n0.125000 0.250000 0.875000 Si\n0.250000 0.625000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Mg-O-Si",
"density": 3.585851534969933,
"density_atomic": 0.10713488548211454,
"volume": 746.7222244182589,
"volume_molar": 5.62108293008383,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.09718271940225,
"spacegroup": 230
},
{
"id": "oqmd-33752",
"created_at": "2022-09-04T15:33:42.899148Z",
"updated_at": "2022-09-04T15:33:42.899170Z",
"structure_string": "Gd12 Ga20 O48\n1.0\n6.176722 6.176722 6.176722\n-6.176722 6.176722 -6.176722\n-6.176722 -6.176722 6.176722\nGa Gd O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.750000 0.375000 0.125000 Ga\n0.875000 0.750000 0.125000 Ga\n0.125000 0.375000 0.250000 Ga\n0.625000 0.875000 0.250000 Ga\n0.250000 0.125000 0.375000 Ga\n0.625000 0.250000 0.375000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.375000 0.750000 0.625000 Ga\n0.750000 0.875000 0.625000 Ga\n0.375000 0.125000 0.750000 Ga\n0.875000 0.625000 0.750000 Ga\n0.125000 0.250000 0.875000 Ga\n0.250000 0.625000 0.875000 Ga\n0.375000 0.250000 0.125000 Gd\n0.250000 0.875000 0.125000 Gd\n0.875000 0.125000 0.250000 Gd\n0.375000 0.625000 0.250000 Gd\n0.750000 0.625000 0.375000 Gd\n0.125000 0.750000 0.375000 Gd\n0.875000 0.250000 0.625000 Gd\n0.250000 0.375000 0.625000 Gd\n0.625000 0.375000 0.750000 Gd\n0.125000 0.875000 0.750000 Gd\n0.750000 0.125000 0.875000 Gd\n0.625000 0.750000 0.875000 Gd\n0.322219 0.406129 0.027720 O\n0.205501 0.621591 0.027720 O\n0.878409 0.906130 0.083910 O\n0.705502 0.177781 0.083911 O\n0.972280 0.177781 0.093871 O\n0.621591 0.916090 0.093871 O\n0.593871 0.416090 0.121591 O\n0.027721 0.705502 0.121591 O\n0.205501 0.083910 0.177781 O\n0.472280 0.093871 0.177781 O\n0.583910 0.677781 0.205501 O\n0.121591 0.527721 0.205502 O\n0.322219 0.416090 0.294498 O\n0.472280 0.878409 0.294498 O\n0.906130 0.527721 0.322219 O\n0.916090 0.794498 0.322219 O\n0.583911 0.406130 0.378409 O\n0.294498 0.972280 0.378409 O\n0.083910 0.378409 0.406129 O\n0.822219 0.027720 0.406130 O\n0.093871 0.121591 0.416090 O\n0.822219 0.294498 0.416090 O\n0.593871 0.677781 0.472280 O\n0.378409 0.794498 0.472280 O\n0.621591 0.205501 0.527720 O\n0.406130 0.322219 0.527721 O\n0.177781 0.705502 0.583911 O\n0.906130 0.878409 0.583911 O\n0.916090 0.621591 0.593871 O\n0.177781 0.972280 0.593871 O\n0.705501 0.027720 0.621591 O\n0.416090 0.593871 0.621591 O\n0.083910 0.205501 0.677781 O\n0.093871 0.472280 0.677781 O\n0.527721 0.121591 0.705502 O\n0.677781 0.583911 0.705502 O\n0.416090 0.322219 0.794498 O\n0.878409 0.472280 0.794499 O\n0.794498 0.916090 0.822219 O\n0.527721 0.906130 0.822219 O\n0.972280 0.294498 0.878409 O\n0.406129 0.583910 0.878409 O\n0.027720 0.822219 0.906130 O\n0.378409 0.083911 0.906130 O\n0.121591 0.093871 0.916090 O\n0.294498 0.822219 0.916090 O\n0.794498 0.378409 0.972280 O\n0.677781 0.593871 0.972280 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Gd-O",
"density": 7.133603476189365,
"density_atomic": 0.08487031813156094,
"volume": 942.6145884829692,
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"formula_full": "Gd12 Ga20 O48",
"formula_reduced": "Gd3Ga5O12",
"formula_anonymous": "A3B5C12",
"formation_energy": -2.79785883027725,
"spacegroup": 230
}
]
}