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"structure_string": "Nb27 N37 O3\n1.0\n3.792916 0.178985 1.883367\n1.650603 5.050112 0.938936\n-2.495434 1.528546 42.895754\nNb N O\n27 37 3\ndirect\n0.019200 0.021215 0.117969 Nb\n0.603051 0.575487 0.027373 Nb\n0.017357 0.003617 0.370268 Nb\n0.437005 0.355313 0.220932 Nb\n0.615930 0.581183 0.147106 Nb\n0.787408 0.872865 0.069321 Nb\n0.394411 0.406464 0.350449 Nb\n0.584624 0.607466 0.277754 Nb\n0.789424 0.793977 0.203612 Nb\n0.374532 0.387543 0.482576 Nb\n0.610866 0.549217 0.403665 Nb\n0.784535 0.875989 0.319364 Nb\n0.203512 0.192444 0.674971 Nb\n0.387210 0.395631 0.603347 Nb\n0.599756 0.571460 0.528578 Nb\n0.780297 0.824965 0.452054 Nb\n0.398983 0.334670 0.733263 Nb\n0.587167 0.646689 0.647362 Nb\n0.801718 0.835474 0.570640 Nb\n0.189493 0.197613 0.927938 Nb\n0.391244 0.392488 0.852823 Nb\n0.604845 0.580395 0.776321 Nb\n0.812391 0.796477 0.697429 Nb\n0.411417 0.321589 0.981943 Nb\n0.584814 0.652691 0.897218 Nb\n0.810900 0.831585 0.818752 Nb\n0.813845 0.792981 0.947572 Nb\n0.524462 0.967857 0.998214 N\n0.303323 0.811289 0.072945 N\n0.540782 0.953388 0.120888 N\n0.690955 0.221299 0.049891 N\n0.340942 0.745236 0.196746 N\n0.527127 0.985350 0.245047 N\n0.698935 0.194617 0.175903 N\n0.883815 0.393047 0.105165 N\n0.097030 0.611583 0.399313 N\n0.294314 0.823385 0.323451 N\n0.519335 0.986208 0.371952 N\n0.682938 0.232699 0.299958 N\n0.876140 0.418369 0.228598 N\n0.091439 0.606428 0.526335 N\n0.334166 0.742223 0.448640 N\n0.523492 0.995121 0.494754 N\n0.711031 0.187647 0.423765 N\n0.883093 0.427822 0.350636 N\n0.094510 0.614308 0.649510 N\n0.312923 0.786289 0.573576 N\n0.496208 0.011355 0.624616 N\n0.674534 0.221209 0.553465 N\n0.870966 0.431673 0.478050 N\n0.096813 0.598494 0.776007 N\n0.312727 0.780005 0.699377 N\n0.525356 0.972229 0.747249 N\n0.675050 0.219698 0.678683 N\n0.874035 0.444097 0.600940 N\n0.096577 0.610448 0.899486 N\n0.323556 0.778000 0.822006 N\n0.493518 0.012894 0.875075 N\n0.672925 0.217710 0.804350 N\n0.898196 0.402008 0.725167 N\n0.311989 0.778737 0.949816 N\n0.676432 0.217919 0.928651 N\n0.869608 0.448873 0.851408 N\n0.892105 0.400489 0.976975 N\n0.097817 0.592653 0.026600 O\n0.081025 0.631785 0.150742 O\n0.091876 0.614069 0.275198 O\n",
"nsites": 67,
"nelements": 3,
"elements": [
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],
"chemical_system": "N-Nb-O",
"density": 6.139570654337762,
"density_atomic": 0.08056721763758623,
"volume": 831.6037460966401,
"volume_molar": 7.4746788291601,
"formula_full": "Nb27 N37 O3",
"formula_reduced": "Nb27N37O3",
"formula_anonymous": "A3B27C37",
"energy": -656.6704879900001,
"energy_per_atom": -9.80105205955224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.60948799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.320000Z",
"spacegroup": 8
},
{
"id": "mp-21826",
"created_at": "2022-09-04T14:44:30.860790Z",
"structure_string": "U4 Ni20 Ge12\n1.0\n3.893472 0.000000 0.000000\n0.000000 6.772560 0.000000\n0.000000 0.000000 19.018323\nU Ni Ge\n4 20 12\ndirect\n0.250000 0.621825 0.645504 U\n0.750000 0.378175 0.354496 U\n0.750000 0.121825 0.854496 U\n0.250000 0.878175 0.145504 U\n0.750000 0.855581 0.390988 Ni\n0.250000 0.410868 0.788778 Ni\n0.750000 0.589132 0.211222 Ni\n0.750000 0.910868 0.711222 Ni\n0.250000 0.693147 0.299226 Ni\n0.750000 0.306853 0.700774 Ni\n0.750000 0.193147 0.200774 Ni\n0.250000 0.806853 0.799226 Ni\n0.250000 0.368975 0.496223 Ni\n0.750000 0.631025 0.503777 Ni\n0.750000 0.868975 0.003777 Ni\n0.250000 0.131025 0.996223 Ni\n0.250000 0.620476 0.014904 Ni\n0.750000 0.379524 0.985096 Ni\n0.750000 0.120476 0.485096 Ni\n0.250000 0.144419 0.609012 Ni\n0.250000 0.355581 0.109012 Ni\n0.750000 0.644419 0.890988 Ni\n0.250000 0.879524 0.514904 Ni\n0.250000 0.089132 0.288778 Ni\n0.250000 0.105438 0.732039 Ge\n0.250000 0.646426 0.423784 Ge\n0.750000 0.353574 0.576216 Ge\n0.750000 0.146426 0.076216 Ge\n0.250000 0.092932 0.412588 Ge\n0.750000 0.907068 0.587412 Ge\n0.750000 0.592932 0.087412 Ge\n0.250000 0.407068 0.912588 Ge\n0.250000 0.853574 0.923784 Ge\n0.750000 0.605438 0.767961 Ge\n0.750000 0.894562 0.267961 Ge\n0.250000 0.394562 0.232039 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"U",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-U",
"density": 9.925899224410864,
"density_atomic": 0.07178610084174844,
"volume": 501.48983686078105,
"volume_molar": 8.389006631347389,
"formula_full": "U4 Ni20 Ge12",
"formula_reduced": "UNi5Ge3",
"formula_anonymous": "AB3C5",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -229.33649904,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.2615525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.535000Z",
"spacegroup": 62
}
]
}