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"structure_string": "Cs2 Na1 Ce1 F6\n1.0\n0.000000 4.691230 4.691230\n4.691230 0.000000 4.691230\n4.691230 4.691230 0.000000\nCs Na Ce F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.754264 0.245736 0.245736 F\n0.245736 0.245736 0.754264 F\n0.245736 0.754264 0.754264 F\n0.245736 0.754264 0.245736 F\n0.754264 0.245736 0.754264 F\n0.754264 0.754264 0.245736 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Ce",
"F"
],
"chemical_system": "Ce-Cs-F-Na",
"density": 4.366007115692354,
"density_atomic": 0.04842948230520979,
"volume": 206.48579179472773,
"volume_molar": 12.434865031279033,
"formula_full": "Cs2 Na1 Ce1 F6",
"formula_reduced": "Cs2NaCeF6",
"formula_anonymous": "ABC2D6",
"energy": -55.70939311,
"energy_per_atom": -5.570939311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.93739311,
"band_gap": 6.3611,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.779000Z",
"spacegroup": 225
},
{
"id": "mp-3660",
"created_at": "2022-09-04T14:43:50.198201Z",
"structure_string": "Li4 B12 O20\n1.0\n5.258468 0.000000 0.000000\n0.000000 7.424276 0.000000\n0.000000 0.000000 8.518536\nLi B O\n4 12 20\ndirect\n0.013790 0.431072 0.419500 Li\n0.513790 0.568928 0.580500 Li\n0.013790 0.068928 0.919500 Li\n0.513790 0.931072 0.080500 Li\n0.642451 0.164217 0.508932 B\n0.142451 0.835783 0.491068 B\n0.642451 0.335783 0.008932 B\n0.142451 0.664217 0.991068 B\n0.449773 0.940979 0.692440 B\n0.949773 0.059021 0.307560 B\n0.449773 0.559021 0.192440 B\n0.949773 0.440979 0.807560 B\n0.268830 0.246985 0.659152 B\n0.768830 0.753015 0.340848 B\n0.268830 0.253015 0.159152 B\n0.768830 0.746985 0.840848 B\n0.646082 0.002891 0.583043 O\n0.146082 0.997109 0.416957 O\n0.646082 0.497109 0.083043 O\n0.146082 0.502891 0.916957 O\n0.801090 0.206106 0.385870 O\n0.301090 0.793894 0.614130 O\n0.801090 0.293894 0.885870 O\n0.301090 0.706106 0.114130 O\n0.468429 0.297327 0.558467 O\n0.968429 0.702673 0.441533 O\n0.468429 0.202673 0.058467 O\n0.968429 0.797327 0.941533 O\n0.270984 0.088143 0.740205 O\n0.770984 0.911857 0.259795 O\n0.270984 0.411857 0.240205 O\n0.770984 0.588143 0.759795 O\n0.075572 0.371638 0.665088 O\n0.575572 0.628362 0.334912 O\n0.075572 0.128362 0.165088 O\n0.575572 0.871638 0.834912 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.3841282499885716,
"density_atomic": 0.10824907493995008,
"volume": 332.5663523680972,
"volume_molar": 5.563226072223446,
"formula_full": "Li4 B12 O20",
"formula_reduced": "LiB3O5",
"formula_anonymous": "AB3C5",
"energy": -287.93756869000003,
"energy_per_atom": -7.9982657969444455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.19756869,
"band_gap": 6.3614,
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"is_magnetic": false,
"total_magnetization": 0.0009491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.344000Z",
"spacegroup": 33
}
]
}