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{
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{
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{
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"structure_string": "Cs1 Mg6 Sb1 O8\n1.0\n9.206042 0.000000 0.000000\n-0.000000 4.790247 -0.000000\n0.000000 0.000000 4.790247\nCs Mg Sb O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Cs\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241999 -0.000000 0.500000 Mg\n0.758001 0.000000 0.500000 Mg\n0.241999 0.500000 0.000000 Mg\n0.758001 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Sb\n0.274410 -0.000000 -0.000000 O\n0.725590 0.000000 0.000000 O\n0.255033 0.500000 0.500000 O\n0.744967 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"id": "mp-605646",
"created_at": "2022-09-04T14:40:27.347209Z",
"structure_string": "Rb2 Ba4 N30\n1.0\n5.706914 0.000000 0.000000\n0.000000 8.791184 0.000000\n0.000000 8.753947 11.876906\nRb Ba N\n2 4 30\ndirect\n0.573218 0.000000 0.750000 Rb\n0.426782 0.000000 0.250000 Rb\n0.996737 0.687434 0.550681 Ba\n0.003263 0.312566 0.449319 Ba\n0.003263 0.687434 0.050681 Ba\n0.996737 0.312566 0.949319 Ba\n0.120518 0.763359 0.824056 N\n0.058676 0.162892 0.769855 N\n0.503755 0.500000 0.750000 N\n0.675294 0.571275 0.948735 N\n0.704124 0.500000 0.250000 N\n0.941324 0.837108 0.230145 N\n0.710869 0.500000 0.750000 N\n0.879482 0.236641 0.175944 N\n0.502992 0.865961 0.498871 N\n0.004209 0.088051 0.364355 N\n0.324706 0.571275 0.448735 N\n0.675294 0.428725 0.551265 N\n0.497008 0.865961 0.998871 N\n0.324706 0.428725 0.051265 N\n0.289131 0.500000 0.250000 N\n0.058676 0.837108 0.730145 N\n0.941324 0.162892 0.269855 N\n0.500000 0.000000 0.500000 N\n0.120518 0.236641 0.675944 N\n0.879482 0.763359 0.324056 N\n0.295876 0.500000 0.750000 N\n0.496245 0.500000 0.250000 N\n0.004209 0.911949 0.135645 N\n0.497008 0.134039 0.501129 N\n0.995791 0.088051 0.864355 N\n0.500000 0.500000 0.000000 N\n0.995791 0.911949 0.635645 N\n0.500000 0.500000 0.500000 N\n0.502992 0.134039 0.001129 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Ba",
"N"
],
"chemical_system": "Ba-N-Rb",
"density": 3.1781271865259977,
"density_atomic": 0.06041579345231068,
"volume": 595.8706812055141,
"volume_molar": 9.967825324935255,
"formula_full": "Rb2 Ba4 N30",
"formula_reduced": "RbBa2N15",
"formula_anonymous": "AB2C15",
"energy": -276.58574825,
"energy_per_atom": -7.682937451388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.75574825,
"band_gap": 3.7794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.981000Z",
"spacegroup": 13
}
]
}