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{
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{
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{
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"id": "mp-581739",
"created_at": "2022-09-04T14:47:38.319438Z",
"structure_string": "Cs10 Mo42 Se46\n1.0\n4.943900 -8.563086 0.000000\n4.943900 8.563086 0.000000\n0.000000 0.000000 30.199396\nCs Mo Se\n10 42 46\ndirect\n0.666667 0.333333 0.332833 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.167167 Cs\n0.000000 0.000000 0.093482 Cs\n0.333333 0.666667 0.667167 Cs\n0.000000 0.000000 0.906518 Cs\n0.000000 0.000000 0.593482 Cs\n0.000000 0.000000 0.406518 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.832833 Cs\n0.498252 0.687298 0.250000 Mo\n0.168510 0.646563 0.174809 Mo\n0.831490 0.353437 0.825191 Mo\n0.501748 0.312702 0.750000 Mo\n0.646205 0.477469 0.976031 Mo\n0.521947 0.168510 0.825191 Mo\n0.478053 0.831490 0.174809 Mo\n0.501912 0.315801 0.899975 Mo\n0.646563 0.478053 0.674809 Mo\n0.810955 0.498252 0.750000 Mo\n0.353437 0.521947 0.325191 Mo\n0.189045 0.501748 0.250000 Mo\n0.353795 0.522531 0.023969 Mo\n0.684199 0.186111 0.899975 Mo\n0.168736 0.646205 0.476031 Mo\n0.522531 0.168736 0.523969 Mo\n0.186111 0.501912 0.100025 Mo\n0.646563 0.478053 0.825191 Mo\n0.501912 0.315801 0.600025 Mo\n0.315801 0.813889 0.100025 Mo\n0.521947 0.168510 0.674809 Mo\n0.646205 0.477469 0.523969 Mo\n0.684199 0.186111 0.600025 Mo\n0.186111 0.501912 0.399975 Mo\n0.687298 0.189045 0.750000 Mo\n0.831490 0.353437 0.674809 Mo\n0.353437 0.521947 0.174809 Mo\n0.353795 0.522531 0.476031 Mo\n0.477469 0.831264 0.023969 Mo\n0.813889 0.498088 0.899975 Mo\n0.831264 0.353795 0.976031 Mo\n0.498088 0.684199 0.399975 Mo\n0.831264 0.353795 0.523969 Mo\n0.315801 0.813889 0.399975 Mo\n0.813889 0.498088 0.600025 Mo\n0.168510 0.646563 0.325191 Mo\n0.312702 0.810955 0.250000 Mo\n0.498088 0.684199 0.100025 Mo\n0.522531 0.168736 0.976031 Mo\n0.477469 0.831264 0.476031 Mo\n0.478053 0.831490 0.325191 Mo\n0.168736 0.646205 0.023969 Mo\n0.703402 0.046623 0.529141 Se\n0.012081 0.630818 0.099150 Se\n0.296598 0.953377 0.029141 Se\n0.623533 0.617599 0.750000 Se\n0.708421 0.048301 0.824760 Se\n0.666667 0.333333 0.043154 Se\n0.012081 0.630818 0.400850 Se\n0.987919 0.369182 0.900850 Se\n0.630818 0.618737 0.900850 Se\n0.333333 0.666667 0.956846 Se\n0.382401 0.005934 0.750000 Se\n0.951699 0.660121 0.824760 Se\n0.994066 0.376467 0.750000 Se\n0.046623 0.343221 0.029141 Se\n0.369182 0.381263 0.099150 Se\n0.048301 0.339879 0.175240 Se\n0.951699 0.660121 0.675240 Se\n0.333333 0.666667 0.543154 Se\n0.291579 0.951699 0.175240 Se\n0.291579 0.951699 0.324760 Se\n0.296598 0.953377 0.470859 Se\n0.987919 0.369182 0.599150 Se\n0.630818 0.618737 0.599150 Se\n0.703402 0.046623 0.970859 Se\n0.618737 0.987919 0.099150 Se\n0.048301 0.339879 0.324760 Se\n0.381263 0.012081 0.599150 Se\n0.005934 0.623533 0.250000 Se\n0.656779 0.703402 0.029141 Se\n0.618737 0.987919 0.400850 Se\n0.343221 0.296598 0.970859 Se\n0.953377 0.656779 0.970859 Se\n0.376467 0.382401 0.250000 Se\n0.369182 0.381263 0.400850 Se\n0.617599 0.994066 0.250000 Se\n0.339879 0.291579 0.824760 Se\n0.660121 0.708421 0.175240 Se\n0.339879 0.291579 0.675240 Se\n0.660121 0.708421 0.324760 Se\n0.708421 0.048301 0.675240 Se\n0.046623 0.343221 0.470859 Se\n0.656779 0.703402 0.470859 Se\n0.953377 0.656779 0.529141 Se\n0.343221 0.296598 0.529141 Se\n0.381263 0.012081 0.900850 Se\n0.666667 0.333333 0.456846 Se\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"Se"
],
"chemical_system": "Cs-Mo-Se",
"density": 5.838672330395419,
"density_atomic": 0.0383263833864482,
"volume": 2556.9853281447827,
"volume_molar": 15.712781191165991,
"formula_full": "Cs10 Mo42 Se46",
"formula_reduced": "Cs5Mo21Se23",
"formula_anonymous": "A5B21C23",
"energy": -714.05500074,
"energy_per_atom": -7.286275517755102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.34300074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4571947,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.833000Z",
"spacegroup": 176
}
]
}