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{
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{
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{
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"id": "mp-1195251",
"created_at": "2022-09-04T14:44:12.151984Z",
"structure_string": "Rb16 Ge4 P16 Se48\n1.0\n7.547933 0.000000 0.000000\n0.000000 14.601219 0.000000\n0.000000 0.000000 24.781430\nRb Ge P Se\n16 4 16 48\ndirect\n0.710349 0.529889 0.938541 Rb\n0.289651 0.470111 0.438541 Rb\n0.710349 0.970111 0.438541 Rb\n0.289651 0.029889 0.938541 Rb\n0.807350 0.876273 0.838242 Rb\n0.192650 0.123727 0.338242 Rb\n0.807350 0.623727 0.338242 Rb\n0.192650 0.376273 0.838242 Rb\n0.812186 0.176129 0.713103 Rb\n0.187814 0.823871 0.213103 Rb\n0.812186 0.323871 0.213103 Rb\n0.187814 0.676129 0.713103 Rb\n0.805121 0.334430 0.564287 Rb\n0.194879 0.665570 0.064287 Rb\n0.805121 0.165570 0.064287 Rb\n0.194879 0.834430 0.564287 Rb\n0.657036 0.580079 0.632261 Ge\n0.342964 0.419921 0.132261 Ge\n0.657036 0.919921 0.132261 Ge\n0.342964 0.080079 0.632261 Ge\n0.697521 0.595140 0.779474 P\n0.302479 0.404860 0.279474 P\n0.697521 0.904860 0.279474 P\n0.302479 0.095140 0.779474 P\n0.248999 0.951314 0.744116 P\n0.751001 0.048686 0.244116 P\n0.248999 0.548686 0.244116 P\n0.751001 0.451314 0.744116 P\n0.853925 0.607880 0.500239 P\n0.146075 0.392120 0.000239 P\n0.853925 0.892120 0.000239 P\n0.146075 0.107880 0.500239 P\n0.629048 0.710621 0.516172 P\n0.370952 0.289379 0.016172 P\n0.629048 0.789379 0.016172 P\n0.370952 0.210621 0.516172 P\n0.444285 0.594863 0.819272 Se\n0.555715 0.405137 0.319272 Se\n0.444285 0.905137 0.319272 Se\n0.555715 0.094863 0.819272 Se\n0.927786 0.632518 0.826542 Se\n0.072214 0.367482 0.326542 Se\n0.927786 0.867482 0.326542 Se\n0.072214 0.132518 0.826542 Se\n0.695449 0.691456 0.702913 Se\n0.304551 0.308544 0.202913 Se\n0.695449 0.808544 0.202913 Se\n0.304551 0.191456 0.702913 Se\n0.315840 0.852457 0.804991 Se\n0.684160 0.147543 0.304991 Se\n0.315840 0.647543 0.304991 Se\n0.684160 0.352457 0.804991 Se\n0.989631 0.940679 0.706779 Se\n0.010369 0.059321 0.206779 Se\n0.989631 0.559321 0.206779 Se\n0.010369 0.440679 0.706779 Se\n0.459731 0.945390 0.675651 Se\n0.540269 0.054610 0.175651 Se\n0.459731 0.554610 0.175651 Se\n0.540269 0.445390 0.675651 Se\n0.940855 0.566853 0.587561 Se\n0.059145 0.433147 0.087561 Se\n0.940855 0.933147 0.087561 Se\n0.059145 0.066853 0.587561 Se\n0.762090 0.012386 0.957545 Se\n0.237910 0.987614 0.457545 Se\n0.762090 0.487614 0.457545 Se\n0.237910 0.512386 0.957545 Se\n0.928205 0.317764 0.964140 Se\n0.071795 0.682236 0.464140 Se\n0.928205 0.182236 0.464140 Se\n0.071795 0.817764 0.964140 Se\n0.435861 0.614907 0.565564 Se\n0.564139 0.385093 0.065564 Se\n0.435861 0.885093 0.065564 Se\n0.564139 0.114907 0.565564 Se\n0.512293 0.755158 0.939852 Se\n0.487707 0.244842 0.439852 Se\n0.512293 0.744842 0.439852 Se\n0.487707 0.255158 0.939852 Se\n0.714897 0.820068 0.568846 Se\n0.285103 0.179932 0.068846 Se\n0.714897 0.679932 0.068846 Se\n0.285103 0.320068 0.568846 Se\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Rb",
"Ge",
"P",
"Se"
],
"chemical_system": "Ge-P-Rb-Se",
"density": 3.6137893050672867,
"density_atomic": 0.030756419175387562,
"volume": 2731.1371821600073,
"volume_molar": 19.580110173615864,
"formula_full": "Rb16 Ge4 P16 Se48",
"formula_reduced": "Rb4Ge(PSe3)4",
"formula_anonymous": "AB4C4D12",
"energy": -356.36509367,
"energy_per_atom": -4.242441591309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.70909367,
"band_gap": 1.3687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1019076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.480000Z",
"spacegroup": 29
}
]
}