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"structure_string": "Sr4 Be4 F16\n1.0\n8.268892 0.000000 0.000000\n0.000000 5.478478 0.000000\n0.000000 5.278669 6.894093\nSr Be F\n4 4 16\ndirect\n0.306232 0.020357 0.672226 Sr\n0.806232 0.979643 0.827774 Sr\n0.693768 0.979643 0.327774 Sr\n0.193768 0.020357 0.172226 Sr\n0.956676 0.426362 0.318218 Be\n0.456676 0.573638 0.181782 Be\n0.043324 0.573638 0.681782 Be\n0.543324 0.426362 0.818218 Be\n0.084640 0.219594 0.821194 F\n0.584640 0.780406 0.678806 F\n0.915360 0.780406 0.178806 F\n0.415360 0.219594 0.321194 F\n0.376192 0.406656 0.906333 F\n0.876192 0.593344 0.593667 F\n0.623808 0.593344 0.093667 F\n0.123808 0.406656 0.406333 F\n0.180289 0.761261 0.530104 F\n0.680289 0.238739 0.969896 F\n0.819711 0.238739 0.469896 F\n0.319711 0.761261 0.030104 F\n0.036520 0.709552 0.797478 F\n0.536520 0.290448 0.702522 F\n0.963480 0.290448 0.202522 F\n0.463480 0.709552 0.297478 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Be",
"F"
],
"chemical_system": "Be-F-Sr",
"density": 3.671388985502256,
"density_atomic": 0.07684699018010997,
"volume": 312.3089133842464,
"volume_molar": 7.836534320844083,
"formula_full": "Sr4 Be4 F16",
"formula_reduced": "SrBeF4",
"formula_anonymous": "ABC4",
"energy": -146.40213424,
"energy_per_atom": -6.100088926666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.01013424,
"band_gap": 7.6622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.539000Z",
"spacegroup": 14
},
{
"id": "mp-1209980",
"created_at": "2022-09-04T14:42:46.061434Z",
"structure_string": "Na4 Li4 Be4 F16\n1.0\n4.677859 0.000000 0.000000\n0.000000 6.284768 0.000000\n0.000000 0.000000 10.956340\nNa Li Be F\n4 4 4 16\ndirect\n0.022939 0.750000 0.723254 Na\n0.977061 0.250000 0.276746 Na\n0.522939 0.250000 0.776746 Na\n0.477061 0.750000 0.223254 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.595515 0.750000 0.918887 Be\n0.404485 0.250000 0.081113 Be\n0.095515 0.250000 0.581113 Be\n0.904485 0.750000 0.418887 Be\n0.723653 0.548994 0.853984 F\n0.276347 0.451006 0.146016 F\n0.223653 0.451006 0.646016 F\n0.276347 0.048994 0.146016 F\n0.776347 0.548994 0.353984 F\n0.723653 0.951006 0.853984 F\n0.776347 0.951006 0.353984 F\n0.223653 0.048994 0.646016 F\n0.753262 0.750000 0.548909 F\n0.246738 0.250000 0.451091 F\n0.253262 0.250000 0.951091 F\n0.746738 0.750000 0.048909 F\n0.264925 0.750000 0.922756 F\n0.735075 0.250000 0.077244 F\n0.764925 0.250000 0.577244 F\n0.235075 0.750000 0.422756 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Li",
"Be",
"F"
],
"chemical_system": "Be-F-Li-Na",
"density": 2.370093178788391,
"density_atomic": 0.08692729245311538,
"volume": 322.10827244046425,
"volume_molar": 6.927790559274659,
"formula_full": "Na4 Li4 Be4 F16",
"formula_reduced": "NaLiBeF4",
"formula_anonymous": "ABCD4",
"energy": -151.2841204,
"energy_per_atom": -5.4030043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.8921204,
"band_gap": 7.676499999999999,
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"is_magnetic": false,
"total_magnetization": 0.0012469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.710000Z",
"spacegroup": 62
}
]
}