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"structure_string": "Ce2 Ni24 B12\n1.0\n3.684114 -4.784501 0.000000\n3.684114 4.784501 0.000000\n0.000000 0.000000 10.983642\nCe Ni B\n2 24 12\ndirect\n0.831957 0.831957 0.497041 Ce\n0.168043 0.168043 0.997041 Ce\n0.145885 0.879571 0.755268 Ni\n0.120429 0.854115 0.255268 Ni\n0.342283 0.730564 0.067859 Ni\n0.657717 0.269436 0.567859 Ni\n0.269436 0.657717 0.567859 Ni\n0.879571 0.145885 0.755268 Ni\n0.630212 0.994743 0.937165 Ni\n0.369788 0.005257 0.437165 Ni\n0.005257 0.369788 0.437165 Ni\n0.994743 0.630212 0.937165 Ni\n0.528269 0.788696 0.276631 Ni\n0.471731 0.211304 0.776631 Ni\n0.211304 0.471731 0.776631 Ni\n0.788696 0.528269 0.276631 Ni\n0.196209 0.457831 0.233927 Ni\n0.803791 0.542169 0.733927 Ni\n0.542169 0.803791 0.733927 Ni\n0.457831 0.196209 0.233927 Ni\n0.218817 0.218817 0.597864 Ni\n0.781183 0.781183 0.097864 Ni\n0.436089 0.436089 0.418724 Ni\n0.563911 0.563911 0.918724 Ni\n0.730564 0.342283 0.067859 Ni\n0.854115 0.120429 0.255268 Ni\n0.013343 0.600978 0.122516 B\n0.986657 0.399022 0.622516 B\n0.244874 0.675330 0.385654 B\n0.755126 0.324670 0.885654 B\n0.324670 0.755126 0.885654 B\n0.675330 0.244874 0.385654 B\n0.487156 0.487156 0.655541 B\n0.512844 0.512844 0.155541 B\n0.836638 0.836638 0.835794 B\n0.163362 0.163362 0.335794 B\n0.399022 0.986657 0.622516 B\n0.600978 0.013343 0.122516 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Ce-Ni",
"density": 7.79904716366781,
"density_atomic": 0.09813807202228175,
"volume": 387.2095631894245,
"volume_molar": 6.136396034591654,
"formula_full": "Ce2 Ni24 B12",
"formula_reduced": "Ce(Ni2B)6",
"formula_anonymous": "AB6C12",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.60711085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7182372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.095000Z",
"spacegroup": 36
},
{
"id": "mp-1173149",
"created_at": "2022-09-04T14:41:15.543902Z",
"structure_string": "Ta8 Cr3 O24\n1.0\n9.572658 0.003979 0.006564\n4.788790 4.795580 0.000150\n-0.005294 0.006633 9.222009\nTa Cr O\n8 3 24\ndirect\n0.000576 0.501227 0.170283 Ta\n0.999868 0.001630 0.330550 Ta\n0.500981 0.998282 0.010678 Ta\n0.501161 0.998511 0.637972 Ta\n0.500344 0.499213 0.829300 Ta\n0.499889 0.499433 0.192204 Ta\n0.999869 0.999051 0.665899 Ta\n0.001125 0.497413 0.836188 Ta\n0.000143 0.999893 0.998694 Cr\n0.999971 0.500190 0.503316 Cr\n0.499974 0.500121 0.498915 Cr\n0.000618 0.691093 0.997804 O\n0.000953 0.698587 0.330722 O\n0.000076 0.700876 0.672152 O\n0.301165 0.197995 0.834924 O\n0.288661 0.210370 0.145621 O\n0.287042 0.212214 0.516661 O\n0.191388 0.809692 0.500173 O\n0.200050 0.800905 0.826123 O\n0.196090 0.804784 0.171389 O\n0.498435 0.310995 0.333621 O\n0.499930 0.302015 0.673534 O\n0.499024 0.304115 0.994993 O\n0.500616 0.696184 0.994993 O\n0.500709 0.689324 0.333130 O\n0.501527 0.696216 0.673561 O\n0.800574 0.198810 0.826783 O\n0.803678 0.195399 0.171565 O\n0.808495 0.190788 0.499986 O\n0.712588 0.788414 0.514695 O\n0.697173 0.803659 0.834825 O\n0.711138 0.790175 0.146269 O\n0.999274 0.302410 0.330487 O\n0.998417 0.300225 0.672042 O\n0.998457 0.309889 0.998140 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.799187803401136,
"density_atomic": 0.0827082336252252,
"volume": 423.1743136795191,
"volume_molar": 7.281186522841308,
"formula_full": "Ta8 Cr3 O24",
"formula_reduced": "Ta8Cr3O24",
"formula_anonymous": "A3B8C24",
"energy": -350.19498942,
"energy_per_atom": -10.005571126285714,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.70998942,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0032182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.843000Z",
"spacegroup": 25
}
]
}