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"id": "mp-649091",
"created_at": "2022-09-04T14:42:06.705354Z",
"structure_string": "Mo8 P8 N8 Cl48 O8\n1.0\n15.138501 0.000000 0.000000\n0.000000 12.075178 0.000000\n0.000000 6.781195 12.175704\nMo P N Cl O\n8 8 8 48 8\ndirect\n0.983708 0.751313 0.056913 Mo\n0.675469 0.015670 0.517963 Mo\n0.324531 0.984330 0.482037 Mo\n0.483708 0.248687 0.443087 Mo\n0.175469 0.984330 0.982037 Mo\n0.516292 0.751313 0.556913 Mo\n0.016292 0.248687 0.943087 Mo\n0.824531 0.015670 0.017963 Mo\n0.118497 0.780005 0.531990 P\n0.263687 0.424642 0.423536 P\n0.618497 0.219995 0.968010 P\n0.881503 0.219995 0.468010 P\n0.736313 0.575358 0.576464 P\n0.763687 0.575358 0.076464 P\n0.381503 0.780005 0.031990 P\n0.236313 0.424642 0.923536 P\n0.578275 0.161793 0.473595 N\n0.396311 0.100921 0.465300 N\n0.078275 0.838207 0.026405 N\n0.921725 0.161793 0.973595 N\n0.603689 0.899079 0.534700 N\n0.896311 0.899079 0.034700 N\n0.103689 0.100921 0.965300 N\n0.421725 0.838207 0.526405 N\n0.305686 0.101077 0.936301 Cl\n0.563938 0.182847 0.855823 Cl\n0.704610 0.406293 0.593093 Cl\n0.533218 0.450310 0.397659 Cl\n0.159414 0.994775 0.811117 Cl\n0.287080 0.326990 0.074675 Cl\n0.095998 0.594959 0.589628 Cl\n0.795390 0.406293 0.093093 Cl\n0.807769 0.110151 0.828558 Cl\n0.443252 0.193186 0.623070 Cl\n0.966782 0.450310 0.897659 Cl\n0.162719 0.459480 0.320572 Cl\n0.307769 0.889849 0.671442 Cl\n0.404002 0.594959 0.089628 Cl\n0.840586 0.005225 0.188883 Cl\n0.466782 0.549690 0.602341 Cl\n0.787080 0.673010 0.425325 Cl\n0.436062 0.817153 0.144177 Cl\n0.194314 0.101077 0.436301 Cl\n0.958405 0.132329 0.600666 Cl\n0.204610 0.593707 0.906907 Cl\n0.556748 0.806814 0.376930 Cl\n0.662719 0.540520 0.179428 Cl\n0.063938 0.817153 0.644177 Cl\n0.033218 0.549690 0.102341 Cl\n0.904002 0.405041 0.410372 Cl\n0.692231 0.110151 0.328558 Cl\n0.472604 0.295517 0.258680 Cl\n0.694314 0.898923 0.063699 Cl\n0.295390 0.593707 0.406907 Cl\n0.212920 0.326990 0.574675 Cl\n0.659414 0.005225 0.688883 Cl\n0.712920 0.673010 0.925325 Cl\n0.340586 0.994775 0.311117 Cl\n0.527396 0.704483 0.741320 Cl\n0.936062 0.182847 0.355823 Cl\n0.027396 0.295517 0.758680 Cl\n0.805686 0.898923 0.563699 Cl\n0.192231 0.889849 0.171442 Cl\n0.972604 0.704483 0.241320 Cl\n0.837281 0.540520 0.679428 Cl\n0.458405 0.867671 0.899334 Cl\n0.056748 0.193186 0.123070 Cl\n0.541595 0.132329 0.100666 Cl\n0.943252 0.806814 0.876930 Cl\n0.595998 0.405041 0.910372 Cl\n0.041595 0.867671 0.399334 Cl\n0.337281 0.459480 0.820572 Cl\n0.337965 0.360416 0.401177 O\n0.837965 0.639584 0.098823 O\n0.162035 0.360416 0.901177 O\n0.213506 0.811901 0.511246 O\n0.786494 0.188099 0.488754 O\n0.713506 0.188099 0.988754 O\n0.662035 0.639584 0.598823 O\n0.286494 0.811901 0.011246 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mo",
"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-N-O-P",
"density": 2.2062007975296853,
"density_atomic": 0.035943427657146775,
"volume": 2225.7198384944036,
"volume_molar": 16.754497699672207,
"formula_full": "Mo8 P8 N8 Cl48 O8",
"formula_reduced": "MoPNCl6O",
"formula_anonymous": "ABCDE6",
"energy": -419.07564297,
"energy_per_atom": -5.238445537125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.60364297,
"band_gap": 1.9153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.882000Z",
"spacegroup": 14
}
]
}