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"structure_string": "Cs1 Na2 Be6 B5 O15\n1.0\n2.225072 6.998664 0.000000\n-2.225072 6.998664 0.000000\n0.000000 2.444312 10.593961\nCs Na Be B O\n1 2 6 5 15\ndirect\n0.540381 0.459619 0.000000 Cs\n0.203389 0.172408 0.456419 Na\n0.827592 0.796611 0.543581 Na\n0.810722 0.704868 0.077496 Be\n0.295132 0.189278 0.922504 Be\n0.678460 0.600842 0.296919 Be\n0.399158 0.321540 0.703081 Be\n0.049516 0.969639 0.364797 Be\n0.030361 0.950484 0.635203 Be\n0.853321 0.811607 0.275264 B\n0.188393 0.146679 0.724736 B\n0.208562 0.110911 0.163682 B\n0.889089 0.791438 0.836318 B\n0.545837 0.454163 0.500000 B\n0.904158 0.423544 0.165757 O\n0.576456 0.095842 0.834243 O\n0.420864 0.004571 0.061956 O\n0.995429 0.579136 0.938044 O\n0.746661 0.725985 0.355191 O\n0.274015 0.253339 0.644809 O\n0.236736 0.763264 0.500000 O\n0.756968 0.348374 0.398041 O\n0.651626 0.243032 0.601959 O\n0.303135 0.901184 0.264772 O\n0.098816 0.696865 0.735228 O\n0.887370 0.803989 0.146846 O\n0.196011 0.112630 0.853154 O\n0.917883 0.897596 0.335832 O\n0.102404 0.082117 0.664168 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
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"Na",
"Be",
"B",
"O"
],
"chemical_system": "B-Be-Cs-Na-O",
"density": 2.652256356487581,
"density_atomic": 0.0878922171150435,
"volume": 329.9495786076422,
"volume_molar": 6.851733814061745,
"formula_full": "Cs1 Na2 Be6 B5 O15",
"formula_reduced": "CsNa2Be6(BO3)5",
"formula_anonymous": "AB2C5D6E15",
"energy": -217.29510178,
"energy_per_atom": -7.492934544137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.99010178,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.885000Z",
"spacegroup": 5
},
{
"id": "mp-1217582",
"created_at": "2022-09-04T14:45:33.963762Z",
"structure_string": "Tb1 Fe10 Mo2 N1\n1.0\n0.000000 0.000000 4.770827\n-4.310384 4.335192 2.385414\n-4.310384 -4.335192 -2.385414\nTb Fe Mo N\n1 10 2 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.719850 0.780150 0.219850 Fe\n0.280150 0.219850 0.780150 Fe\n0.500000 0.779329 0.779329 Fe\n0.500000 0.220671 0.220671 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640367 0.359633 0.640367 Fe\n0.359633 0.640367 0.359633 Fe\n0.000000 0.358590 0.358590 Mo\n0.000000 0.641410 0.641410 Mo\n0.500000 0.000000 0.000000 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Tb",
"Fe",
"Mo",
"N"
],
"chemical_system": "Fe-Mo-N-Tb",
"density": 8.598567787526719,
"density_atomic": 0.0785199606073869,
"volume": 178.2986121198197,
"volume_molar": 7.6695667107014005,
"formula_full": "Tb1 Fe10 Mo2 N1",
"formula_reduced": "TbFe10Mo2N",
"formula_anonymous": "ABC2D10",
"energy": -121.22181067000002,
"energy_per_atom": -8.658700762142859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.86081067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.1877398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.807000Z",
"spacegroup": 71
}
]
}