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"created_at": "2022-09-04T15:52:18.386455Z",
"updated_at": "2022-09-04T15:52:18.386485Z",
"structure_string": "Mg12 Al8 Si12 O48\n1.0\n-5.720881 5.720881 5.720881\n5.720881 -5.720881 5.720881\n5.720881 5.720881 -5.720881\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 0.750000 0.125000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.875000 0.625000 0.250000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.875000 0.750000 0.625000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.375000 0.750000 Mg\n0.625000 0.875000 0.750000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.205178 0.120767 0.019459 O\n0.314280 0.898692 0.019459 O\n0.879233 0.398692 0.084412 O\n0.705178 0.685720 0.084412 O\n0.980541 0.685720 0.101308 O\n0.620767 0.415588 0.101308 O\n0.019459 0.205178 0.120767 O\n0.601308 0.915588 0.120767 O\n0.205178 0.584412 0.185720 O\n0.480541 0.601308 0.185720 O\n0.120767 0.019459 0.205178 O\n0.584412 0.185720 0.205178 O\n0.480541 0.379233 0.294822 O\n0.314280 0.915588 0.294822 O\n0.898692 0.019459 0.314280 O\n0.915588 0.294822 0.314280 O\n0.294822 0.480541 0.379233 O\n0.584412 0.898692 0.379233 O\n0.814280 0.519459 0.398692 O\n0.084412 0.879233 0.398692 O\n0.101308 0.620767 0.415588 O\n0.814280 0.794822 0.415588 O\n0.601308 0.185720 0.480541 O\n0.379233 0.294822 0.480541 O\n0.398692 0.814280 0.519459 O\n0.620767 0.705178 0.519459 O\n0.185720 0.205178 0.584412 O\n0.898692 0.379233 0.584412 O\n0.185720 0.480541 0.601308 O\n0.915588 0.120767 0.601308 O\n0.415588 0.101308 0.620767 O\n0.705178 0.519459 0.620767 O\n0.101308 0.980541 0.685720 O\n0.084412 0.705178 0.685720 O\n0.685720 0.084412 0.705178 O\n0.519459 0.620767 0.705178 O\n0.879233 0.980541 0.794822 O\n0.415588 0.814280 0.794822 O\n0.519459 0.398692 0.814280 O\n0.794822 0.415588 0.814280 O\n0.980541 0.794822 0.879233 O\n0.398692 0.084412 0.879233 O\n0.379233 0.584412 0.898692 O\n0.019459 0.314280 0.898692 O\n0.294822 0.314280 0.915588 O\n0.120767 0.601308 0.915588 O\n0.685720 0.101308 0.980541 O\n0.794822 0.879233 0.980541 O\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Mg",
"O",
"Si"
],
"chemical_system": "Al-Mg-O-Si",
"density": 3.575218987442384,
"density_atomic": 0.10681721567603411,
"volume": 748.9429442032263,
"volume_molar": 5.637799789000818,
"formula_full": "Mg12 Al8 Si12 O48",
"formula_reduced": "Mg3Al2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.098185104902252,
"spacegroup": 230
},
{
"id": "oqmd-99365",
"created_at": "2022-09-04T15:52:18.905292Z",
"updated_at": "2022-09-04T15:52:18.905320Z",
"structure_string": "Ca12 Sc8 Si12 O48\n1.0\n-6.107422 6.107422 6.107422\n6.107422 -6.107422 6.107422\n6.107422 6.107422 -6.107422\nCa O Sc Si\n12 48 8 12\ndirect\n0.250000 0.375000 0.125000 Ca\n0.375000 0.750000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.875000 0.625000 0.250000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.875000 0.750000 0.625000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.301881 0.893213 0.011970 O\n0.210089 0.118757 0.011970 O\n0.881243 0.393213 0.091332 O\n0.710089 0.698119 0.091332 O\n0.618757 0.408668 0.106787 O\n0.988030 0.698119 0.106787 O\n0.011970 0.210089 0.118757 O\n0.606787 0.908668 0.118757 O\n0.210089 0.591332 0.198119 O\n0.488030 0.606787 0.198119 O\n0.591332 0.198119 0.210089 O\n0.118757 0.011970 0.210089 O\n0.488030 0.381243 0.289911 O\n0.301881 0.908668 0.289911 O\n0.893213 0.011970 0.301881 O\n0.908668 0.289911 0.301881 O\n0.289911 0.488030 0.381243 O\n0.591332 0.893213 0.381243 O\n0.801881 0.511970 0.393213 O\n0.091332 0.881243 0.393213 O\n0.106787 0.618757 0.408668 O\n0.801881 0.789911 0.408668 O\n0.606787 0.198119 0.488030 O\n0.381243 0.289911 0.488030 O\n0.618757 0.710089 0.511970 O\n0.393213 0.801881 0.511970 O\n0.198119 0.210089 0.591332 O\n0.893213 0.381243 0.591332 O\n0.908668 0.118757 0.606787 O\n0.198119 0.488030 0.606787 O\n0.408668 0.106787 0.618757 O\n0.710089 0.511970 0.618757 O\n0.091332 0.710089 0.698119 O\n0.106787 0.988030 0.698119 O\n0.698119 0.091332 0.710089 O\n0.511970 0.618757 0.710089 O\n0.408668 0.801881 0.789911 O\n0.881243 0.988030 0.789911 O\n0.511970 0.393213 0.801881 O\n0.789911 0.408668 0.801881 O\n0.393213 0.091332 0.881243 O\n0.988030 0.789911 0.881243 O\n0.011970 0.301881 0.893213 O\n0.381243 0.591332 0.893213 O\n0.289911 0.301881 0.908668 O\n0.118757 0.606787 0.908668 O\n0.698119 0.106787 0.988030 O\n0.789911 0.881243 0.988030 O\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Sc",
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],
"chemical_system": "Ca-O-Sc-Si",
"density": 3.5453941403281606,
"density_atomic": 0.08779225578796622,
"volume": 911.2421053767442,
"volume_molar": 6.859535281271883,
"formula_full": "Ca12 Sc8 Si12 O48",
"formula_reduced": "Ca3Sc2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"formation_energy": -3.440460605652254,
"spacegroup": 230
}
]
}