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"structure_string": "Mg16 Al13\n1.0\n5.241772 -7.447604 0.000000\n5.241772 7.447604 0.000000\n-5.339917 0.000000 7.377551\nMg Al\n16 13\ndirect\n0.997211 0.997211 0.997211 Mg\n0.347782 0.001080 0.001080 Mg\n0.316144 0.601567 0.999874 Mg\n0.001080 0.347782 0.001080 Mg\n0.601567 0.316144 0.999874 Mg\n0.400446 0.400446 0.712428 Mg\n0.285677 0.683518 0.683518 Mg\n0.683518 0.285677 0.683518 Mg\n0.316144 0.999874 0.601567 Mg\n0.999874 0.316144 0.601567 Mg\n0.400446 0.712428 0.400446 Mg\n0.712428 0.400446 0.400446 Mg\n0.001080 0.001080 0.347782 Mg\n0.601567 0.999874 0.316144 Mg\n0.999874 0.601567 0.316144 Mg\n0.683518 0.683518 0.285677 Mg\n0.631821 0.812884 0.997456 Al\n0.812884 0.631821 0.997456 Al\n0.186495 0.186495 0.817741 Al\n0.631821 0.997456 0.812884 Al\n0.997456 0.631821 0.812884 Al\n0.659939 0.659939 0.659939 Al\n0.812884 0.997456 0.631821 Al\n0.997456 0.812884 0.631821 Al\n0.181815 0.367417 0.367417 Al\n0.367417 0.181815 0.367417 Al\n0.186495 0.817741 0.186495 Al\n0.817741 0.186495 0.186495 Al\n0.367417 0.367417 0.181815 Al\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 2.1322227325560057,
"density_atomic": 0.05034554872763294,
"volume": 576.0191463378152,
"volume_molar": 11.961615102418488,
"formula_full": "Mg16 Al13",
"formula_reduced": "Mg16Al13",
"formula_anonymous": "A13B16",
"energy": -74.8397971,
"energy_per_atom": -2.5806826586206895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.8397971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.826000Z",
"spacegroup": 160
},
{
"id": "mp-1074",
"created_at": "2022-09-04T14:43:33.489387Z",
"structure_string": "Rb32 Si32\n1.0\n13.187160 0.000000 0.000000\n0.000000 13.187160 0.000000\n0.000000 0.000000 13.187160\nRb Si\n32 32\ndirect\n0.066078 0.337306 0.139843 Rb\n0.837306 0.433922 0.360157 Rb\n0.566078 0.639843 0.837306 Rb\n0.433922 0.639843 0.162694 Rb\n0.639843 0.837306 0.566078 Rb\n0.360157 0.162694 0.566078 Rb\n0.662694 0.860157 0.066078 Rb\n0.662694 0.139843 0.933922 Rb\n0.337306 0.860157 0.933922 Rb\n0.139843 0.933922 0.662694 Rb\n0.933922 0.337306 0.860157 Rb\n0.933922 0.662694 0.139843 Rb\n0.860157 0.066078 0.662694 Rb\n0.066078 0.662694 0.860157 Rb\n0.860157 0.933922 0.337306 Rb\n0.139843 0.066078 0.337306 Rb\n0.837306 0.566078 0.639843 Rb\n0.360157 0.837306 0.433922 Rb\n0.639843 0.162694 0.433922 Rb\n0.566078 0.360157 0.162694 Rb\n0.433922 0.360157 0.837306 Rb\n0.162694 0.433922 0.639843 Rb\n0.162694 0.566078 0.360157 Rb\n0.337306 0.139843 0.066078 Rb\n0.833877 0.833877 0.833877 Rb\n0.666123 0.333877 0.666123 Rb\n0.333877 0.666123 0.666123 Rb\n0.666123 0.666123 0.333877 Rb\n0.833877 0.166123 0.166123 Rb\n0.166123 0.166123 0.833877 Rb\n0.166123 0.833877 0.166123 Rb\n0.333877 0.333877 0.333877 Rb\n0.560200 0.929202 0.814541 Si\n0.560200 0.070798 0.185459 Si\n0.929202 0.814541 0.560200 Si\n0.070798 0.814541 0.439800 Si\n0.814541 0.560200 0.929202 Si\n0.185459 0.439800 0.929202 Si\n0.939800 0.685459 0.429202 Si\n0.939800 0.314541 0.570798 Si\n0.060200 0.685459 0.570798 Si\n0.314541 0.570798 0.939800 Si\n0.570798 0.060200 0.685459 Si\n0.570798 0.939800 0.314541 Si\n0.685459 0.429202 0.939800 Si\n0.429202 0.939800 0.685459 Si\n0.685459 0.570798 0.060200 Si\n0.065325 0.065325 0.065325 Si\n0.429202 0.060200 0.314541 Si\n0.185459 0.560200 0.070798 Si\n0.814541 0.439800 0.070798 Si\n0.929202 0.185459 0.439800 Si\n0.070798 0.185459 0.560200 Si\n0.439800 0.070798 0.814541 Si\n0.439800 0.929202 0.185459 Si\n0.060200 0.314541 0.429202 Si\n0.565325 0.565325 0.565325 Si\n0.934675 0.065325 0.934675 Si\n0.065325 0.934675 0.934675 Si\n0.934675 0.934675 0.065325 Si\n0.565325 0.434675 0.434675 Si\n0.434675 0.434675 0.565325 Si\n0.434675 0.565325 0.434675 Si\n0.314541 0.429202 0.060200 Si\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Rb",
"Si"
],
"chemical_system": "Rb-Si",
"density": 2.6311463739306475,
"density_atomic": 0.027907835050940296,
"volume": 2293.262801760886,
"volume_molar": 21.5786740498063,
"formula_full": "Rb32 Si32",
"formula_reduced": "RbSi",
"formula_anonymous": "AB",
"energy": -205.34652004,
"energy_per_atom": -3.208539375625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.61852004,
"band_gap": 1.3487999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.554000Z",
"spacegroup": 218
}
]
}