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{
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"id": "mp-1181888",
"created_at": "2022-09-04T14:46:06.734650Z",
"structure_string": "Cr1 H12 I1 N4 Cl2\n1.0\n4.879687 4.401618 -1.733361\n-4.879687 4.401618 1.733361\n0.063913 0.000000 6.695328\nCr H I N Cl\n1 12 1 4 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.129609 0.394404 0.382529 H\n0.605596 0.870391 0.382529 H\n0.870391 0.605596 0.617471 H\n0.394404 0.129609 0.617471 H\n0.920883 0.343858 0.213902 H\n0.656142 0.079117 0.213902 H\n0.079117 0.656142 0.786098 H\n0.343858 0.920883 0.786098 H\n0.140662 0.281397 0.195217 H\n0.718603 0.859338 0.195217 H\n0.859338 0.718603 0.804783 H\n0.281397 0.140662 0.804783 H\n0.500000 0.500000 0.000000 I\n0.054389 0.286014 0.300536 N\n0.713986 0.945611 0.300536 N\n0.945611 0.713986 0.699464 N\n0.286014 0.054389 0.699464 N\n0.845212 0.154788 0.684318 Cl\n0.154788 0.845212 0.315682 Cl\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Cr",
"H",
"I",
"N",
"Cl"
],
"chemical_system": "Cl-Cr-H-I-N",
"density": 1.829373733981321,
"density_atomic": 0.06930326117189792,
"volume": 288.5867080683627,
"volume_molar": 8.689548887263541,
"formula_full": "Cr1 H12 I1 N4 Cl2",
"formula_reduced": "CrH12I(N2Cl)2",
"formula_anonymous": "ABC2D4E12",
"energy": -103.25490009,
"energy_per_atom": -5.1627450045000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.20390009,
"band_gap": 2.3773,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.999873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.024000Z",
"spacegroup": 12
},
{
"id": "mp-1247415",
"created_at": "2022-09-04T14:46:06.747243Z",
"structure_string": "Al16 Cr16 N32\n1.0\n5.140228 0.000000 0.000000\n0.000000 10.679718 0.000000\n0.000000 0.000000 13.232545\nAl Cr N\n16 16 32\ndirect\n0.637484 0.035724 0.185114 Al\n0.137484 0.464276 0.814886 Al\n0.362516 0.535724 0.314886 Al\n0.862516 0.964276 0.685114 Al\n0.362516 0.964276 0.814886 Al\n0.862516 0.535724 0.185114 Al\n0.637484 0.464276 0.685114 Al\n0.137484 0.035724 0.314886 Al\n0.815097 0.288964 0.062865 Al\n0.315097 0.211036 0.937135 Al\n0.184903 0.788964 0.437135 Al\n0.684903 0.711036 0.562865 Al\n0.184903 0.711036 0.937135 Al\n0.684903 0.788964 0.062865 Al\n0.815097 0.211036 0.562865 Al\n0.315097 0.288964 0.437135 Al\n0.671971 0.958374 0.441422 Cr\n0.171971 0.541626 0.558578 Cr\n0.328029 0.458374 0.058578 Cr\n0.828029 0.041626 0.941422 Cr\n0.328029 0.041626 0.558578 Cr\n0.828029 0.458374 0.441422 Cr\n0.671971 0.541626 0.941422 Cr\n0.171971 0.958374 0.058578 Cr\n0.808757 0.287428 0.301089 Cr\n0.308757 0.212572 0.698911 Cr\n0.191243 0.787428 0.198911 Cr\n0.691243 0.712572 0.801089 Cr\n0.191243 0.712572 0.698911 Cr\n0.691243 0.787428 0.301089 Cr\n0.808757 0.212572 0.801089 Cr\n0.308757 0.287428 0.198911 Cr\n0.710638 0.475902 0.306782 N\n0.210638 0.024098 0.693218 N\n0.289362 0.975902 0.193218 N\n0.789362 0.524098 0.806782 N\n0.289362 0.524098 0.693218 N\n0.789362 0.975902 0.306782 N\n0.710638 0.024098 0.806782 N\n0.210638 0.475902 0.193218 N\n0.686989 0.292376 0.445675 N\n0.186989 0.207624 0.554325 N\n0.313011 0.792376 0.054325 N\n0.813011 0.707624 0.945675 N\n0.313011 0.707624 0.554325 N\n0.813011 0.792376 0.445675 N\n0.686989 0.207624 0.945675 N\n0.186989 0.292376 0.054325 N\n0.701000 0.457989 0.070622 N\n0.201000 0.042011 0.929378 N\n0.299000 0.957989 0.429378 N\n0.799000 0.542011 0.570622 N\n0.299000 0.542011 0.929378 N\n0.799000 0.957989 0.070622 N\n0.701000 0.042011 0.570622 N\n0.201000 0.457989 0.429378 N\n0.664688 0.211483 0.178257 N\n0.164688 0.288517 0.821743 N\n0.335312 0.711483 0.321743 N\n0.835312 0.788517 0.678257 N\n0.335312 0.788517 0.821743 N\n0.835312 0.711483 0.178257 N\n0.664688 0.288517 0.678257 N\n0.164688 0.211483 0.321743 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Al",
"Cr",
"N"
],
"chemical_system": "Al-Cr-N",
"density": 3.9131900062792186,
"density_atomic": 0.08810375655735551,
"volume": 726.4162449002504,
"volume_molar": 6.835282620531156,
"formula_full": "Al16 Cr16 N32",
"formula_reduced": "AlCrN2",
"formula_anonymous": "ABC2",
"energy": -533.82538179,
"energy_per_atom": -8.34102159046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.27338179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.8288343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.164000Z",
"spacegroup": 61
}
]
}