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"structure_string": "Ca4 Sc4 Al4 Si4 O24\n1.0\n9.083900 0.000000 0.000000\n0.000000 5.512116 0.000000\n0.000000 2.744159 9.639407\nCa Sc Al Si O\n4 4 4 4 24\ndirect\n0.810554 0.751406 0.996946 Ca\n0.310554 0.248594 0.503054 Ca\n0.689446 0.751406 0.496946 Ca\n0.189446 0.248594 0.003054 Ca\n0.902468 0.260567 0.497717 Sc\n0.402468 0.739433 0.002283 Sc\n0.597532 0.260567 0.997717 Sc\n0.097532 0.739433 0.502283 Sc\n0.590119 0.444758 0.288493 Al\n0.909881 0.444758 0.788493 Al\n0.090119 0.555242 0.211507 Al\n0.409881 0.555242 0.711507 Al\n0.592815 0.059365 0.707062 Si\n0.092815 0.940635 0.792938 Si\n0.907185 0.059365 0.207062 Si\n0.407185 0.940635 0.292938 Si\n0.984262 0.133602 0.850781 O\n0.474514 0.651970 0.354953 O\n0.755683 0.467761 0.370792 O\n0.591037 0.535077 0.106199 O\n0.591732 0.983243 0.878642 O\n0.252099 0.963748 0.863272 O\n0.974514 0.348030 0.145047 O\n0.752099 0.036252 0.636728 O\n0.091732 0.016757 0.621358 O\n0.744317 0.467761 0.870792 O\n0.515738 0.133602 0.350781 O\n0.091037 0.464923 0.393801 O\n0.908963 0.535077 0.606199 O\n0.484262 0.866398 0.649219 O\n0.255683 0.532239 0.129208 O\n0.908268 0.983243 0.378642 O\n0.247901 0.963748 0.363272 O\n0.025486 0.651970 0.854953 O\n0.747901 0.036252 0.136728 O\n0.408268 0.016757 0.121358 O\n0.408963 0.464923 0.893801 O\n0.244317 0.532239 0.629208 O\n0.525486 0.348030 0.645047 O\n0.015738 0.866398 0.149219 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Al",
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"O"
],
"chemical_system": "Al-Ca-O-Sc-Si",
"density": 3.249070923215933,
"density_atomic": 0.08287412965823945,
"volume": 482.6596691265903,
"volume_molar": 7.266611166638384,
"formula_full": "Ca4 Sc4 Al4 Si4 O24",
"formula_reduced": "CaScAlSiO6",
"formula_anonymous": "ABCDE6",
"energy": -332.20355624,
"energy_per_atom": -8.305088906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.71555624,
"band_gap": 4.604699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.412000Z",
"spacegroup": 14
},
{
"id": "mp-1516725",
"created_at": "2022-09-04T14:45:16.463373Z",
"structure_string": "K1 Sr1 Sm1 Se1 O6\n1.0\n-0.000000 -4.106743 -4.106743\n4.106743 0.000000 -4.106743\n4.106743 -4.106743 -0.000000\nK Sr Sm Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 0.000000 Se\n0.776857 0.223143 0.223143 O\n0.223143 0.776857 0.776857 O\n0.776857 0.223143 0.776857 O\n0.223143 0.776857 0.223143 O\n0.776857 0.776857 0.223143 O\n0.223143 0.223143 0.776857 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Sm",
"Se",
"O"
],
"chemical_system": "K-O-Se-Sm-Sr",
"density": 5.418739826185599,
"density_atomic": 0.07219006413973236,
"volume": 138.5232181071875,
"volume_molar": 8.342063179696638,
"formula_full": "K1 Sr1 Sm1 Se1 O6",
"formula_reduced": "KSrSmSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.82936927,
"energy_per_atom": -6.482936927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.70736927,
"band_gap": 1.9386000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.450000Z",
"spacegroup": 216
}
]
}