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{
"id": "mp-14048",
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"structure_string": "Sr12 Al8 Si12 O48\n1.0\n-6.137889 6.137889 6.137889\n6.137889 -6.137889 6.137889\n6.137889 6.137889 -6.137889\nSr Al Si O\n12 8 12 48\ndirect\n0.875000 0.750000 0.625000 Sr\n0.875000 0.625000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.250000 0.875000 0.625000 Sr\n0.750000 0.625000 0.875000 Sr\n0.625000 0.250000 0.875000 Sr\n0.125000 0.250000 0.375000 Sr\n0.125000 0.375000 0.750000 Sr\n0.375000 0.125000 0.250000 Sr\n0.750000 0.125000 0.375000 Sr\n0.250000 0.375000 0.125000 Sr\n0.375000 0.750000 0.125000 Sr\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.891651 0.390677 0.082511 O\n0.809140 0.891651 0.000974 O\n0.390677 0.808166 0.499026 O\n0.691834 0.082511 0.690860 O\n0.808166 0.499026 0.390677 O\n0.000974 0.809140 0.891651 O\n0.082511 0.690860 0.691834 O\n0.000974 0.691834 0.109323 O\n0.809140 0.417489 0.808166 O\n0.417489 0.808166 0.809140 O\n0.690860 0.499026 0.608349 O\n0.082511 0.891651 0.390677 O\n0.390677 0.082511 0.891651 O\n0.109323 0.000974 0.691834 O\n0.499026 0.608349 0.690860 O\n0.808166 0.809140 0.417489 O\n0.109323 0.608349 0.417489 O\n0.608349 0.690860 0.499026 O\n0.891651 0.000974 0.809140 O\n0.691834 0.109323 0.000974 O\n0.499026 0.390677 0.808166 O\n0.690860 0.691834 0.082511 O\n0.608349 0.417489 0.109323 O\n0.417489 0.109323 0.608349 O\n0.108349 0.609323 0.917489 O\n0.190860 0.108349 0.999026 O\n0.609323 0.191834 0.500974 O\n0.308166 0.917489 0.309140 O\n0.191834 0.500974 0.609323 O\n0.999026 0.190860 0.108349 O\n0.917489 0.309140 0.308166 O\n0.999026 0.308166 0.890677 O\n0.190860 0.582511 0.191834 O\n0.582511 0.191834 0.190860 O\n0.309140 0.500974 0.391651 O\n0.917489 0.108349 0.609323 O\n0.609323 0.917489 0.108349 O\n0.890677 0.999026 0.308166 O\n0.500974 0.391651 0.309140 O\n0.191834 0.190860 0.582511 O\n0.890677 0.391651 0.582511 O\n0.391651 0.309140 0.500974 O\n0.108349 0.999026 0.190860 O\n0.308166 0.890677 0.999026 O\n0.500974 0.609323 0.191834 O\n0.309140 0.308166 0.917489 O\n0.391651 0.582511 0.890677 O\n0.582511 0.890677 0.391651 O\n",
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"volume": 924.9474980369023,
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"formula_full": "Sr12 Al8 Si12 O48",
"formula_reduced": "Sr3Al2(SiO4)3",
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"spacegroup": 230
},
{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 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0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 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"elements": [
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"B",
"Pd"
],
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"volume": 2300.4501865595726,
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"formula_full": "Al8 B56 Pd120",
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{
"id": "mp-1197438",
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"structure_string": "Pr12 Fe20 O48\n1.0\n-6.407214 6.407214 6.407214\n6.407214 -6.407214 6.407214\n6.407214 6.407214 -6.407214\nPr Fe O\n12 20 48\ndirect\n0.875000 0.625000 0.250000 Pr\n0.625000 0.875000 0.750000 Pr\n0.625000 0.250000 0.875000 Pr\n0.875000 0.750000 0.625000 Pr\n0.250000 0.875000 0.625000 Pr\n0.750000 0.625000 0.875000 Pr\n0.125000 0.375000 0.750000 Pr\n0.375000 0.125000 0.250000 Pr\n0.375000 0.750000 0.125000 Pr\n0.125000 0.250000 0.375000 Pr\n0.750000 0.125000 0.375000 Pr\n0.250000 0.375000 0.125000 Pr\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.875000 0.125000 0.750000 Fe\n0.625000 0.375000 0.250000 Fe\n0.125000 0.750000 0.875000 Fe\n0.375000 0.250000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.250000 0.625000 0.375000 Fe\n0.125000 0.875000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.750000 0.375000 0.625000 Fe\n0.025110 0.321533 0.904978 O\n0.916555 0.120132 0.595022 O\n0.583445 0.178467 0.203577 O\n0.474890 0.379868 0.296423 O\n0.321533 0.904978 0.025110 O\n0.120132 0.595022 0.916555 O\n0.178467 0.203577 0.583445 O\n0.379868 0.296423 0.474890 O\n0.904978 0.025110 0.321533 O\n0.595022 0.916555 0.120132 O\n0.203577 0.583445 0.178467 O\n0.296423 0.474890 0.379868 O\n0.974890 0.678467 0.095022 O\n0.083445 0.879868 0.404978 O\n0.416555 0.821533 0.796423 O\n0.525110 0.620132 0.703577 O\n0.678467 0.095022 0.974890 O\n0.879868 0.404978 0.083445 O\n0.821533 0.796423 0.416555 O\n0.620132 0.703577 0.525110 O\n0.095022 0.974890 0.678467 O\n0.404978 0.083445 0.879868 O\n0.796423 0.416555 0.821533 O\n0.703577 0.525110 0.620132 O\n0.525110 0.404978 0.821533 O\n0.416555 0.095022 0.620132 O\n0.083445 0.703577 0.678467 O\n0.974890 0.796423 0.879868 O\n0.821533 0.525110 0.404978 O\n0.620132 0.416555 0.095022 O\n0.678467 0.083445 0.703577 O\n0.879868 0.974890 0.796423 O\n0.404978 0.821533 0.525110 O\n0.095022 0.620132 0.416555 O\n0.703577 0.678467 0.083445 O\n0.796423 0.879868 0.974890 O\n0.474890 0.595022 0.178467 O\n0.583445 0.904978 0.379868 O\n0.916555 0.296423 0.321533 O\n0.025110 0.203577 0.120132 O\n0.178467 0.474890 0.595022 O\n0.379868 0.583445 0.904978 O\n0.321533 0.916555 0.296423 O\n0.120132 0.025110 0.203577 O\n0.595022 0.178467 0.474890 O\n0.904978 0.379868 0.583445 O\n0.296423 0.321533 0.916555 O\n0.203577 0.120132 0.025110 O\n",
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"density": 5.643520975593261,
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"volume": 1052.1258235916507,
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"formula_full": "Pr12 Fe20 O48",
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},
{
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"id": "mp-555755",
"created_at": "2022-09-04T14:39:32.282471Z",
"structure_string": "Fe20 Si12 O48\n1.0\n-5.937716 5.937716 5.937716\n5.937716 -5.937716 5.937716\n5.937716 5.937716 -5.937716\nFe Si O\n20 12 48\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.125000 0.375000 0.750000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.750000 0.625000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.875000 0.625000 Fe\n0.625000 0.250000 0.875000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.875000 0.625000 0.250000 Fe\n0.750000 0.625000 0.875000 Fe\n0.375000 0.750000 0.125000 Fe\n0.625000 0.875000 0.750000 Fe\n0.125000 0.250000 0.375000 Fe\n0.000000 0.000000 0.500000 Fe\n0.250000 0.375000 0.125000 Fe\n0.375000 0.125000 0.250000 Fe\n0.750000 0.125000 0.375000 Fe\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.411517 0.104278 0.622016 O\n0.588483 0.895722 0.377984 O\n0.088483 0.877984 0.395722 O\n0.104278 0.622016 0.411517 O\n0.482262 0.604278 0.192761 O\n0.289501 0.482262 0.377984 O\n0.210499 0.122016 0.017738 O\n0.895722 0.377984 0.588483 O\n0.192761 0.210499 0.588483 O\n0.307239 0.911517 0.289501 O\n0.807239 0.517738 0.395722 O\n0.604278 0.911517 0.122016 O\n0.307239 0.895722 0.017738 O\n0.104278 0.982262 0.692761 O\n0.377984 0.588483 0.895722 O\n0.122016 0.017738 0.210499 O\n0.789501 0.411517 0.807239 O\n0.395722 0.807239 0.517738 O\n0.411517 0.807239 0.789501 O\n0.192761 0.482262 0.604278 O\n0.017738 0.210499 0.122016 O\n0.982262 0.692761 0.104278 O\n0.692761 0.104278 0.982262 O\n0.877984 0.982262 0.789501 O\n0.604278 0.192761 0.482262 O\n0.982262 0.789501 0.877984 O\n0.622016 0.411517 0.104278 O\n0.122016 0.604278 0.911517 O\n0.210499 0.588483 0.192761 O\n0.911517 0.122016 0.604278 O\n0.088483 0.710499 0.692761 O\n0.517738 0.622016 0.710499 O\n0.911517 0.289501 0.307239 O\n0.895722 0.017738 0.307239 O\n0.807239 0.789501 0.411517 O\n0.710499 0.517738 0.622016 O\n0.517738 0.395722 0.807239 O\n0.017738 0.307239 0.895722 O\n0.877984 0.395722 0.088483 O\n0.710499 0.692761 0.088483 O\n0.622016 0.710499 0.517738 O\n0.289501 0.307239 0.911517 O\n0.482262 0.377984 0.289501 O\n0.789501 0.877984 0.982262 O\n0.395722 0.088483 0.877984 O\n0.377984 0.289501 0.482262 O\n0.588483 0.192761 0.210499 O\n0.692761 0.088483 0.710499 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.4061046024635395,
"density_atomic": 0.09553702890840826,
"volume": 837.3716548867803,
"volume_molar": 6.303462467702915,
"formula_full": "Fe20 Si12 O48",
"formula_reduced": "Fe5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -657.59636977,
"energy_per_atom": -8.219954622125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.50036977,
"band_gap": 2.2601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9996075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.323000Z",
"spacegroup": 230
}
]
}