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{
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{
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"structure_string": "Na1 Al6 Fe3 Si6 B3 O31\n1.0\n5.227301 -8.007486 0.000000\n5.227301 8.007486 0.000000\n-7.039036 0.000000 6.472749\nNa Al Fe Si B O\n1 6 3 6 3 31\ndirect\n0.219552 0.219552 0.219552 Na\n0.904864 0.566391 0.348932 Al\n0.348932 0.904864 0.566391 Al\n0.566391 0.348932 0.904864 Al\n0.348932 0.566391 0.904864 Al\n0.904864 0.348932 0.566391 Al\n0.566391 0.904864 0.348932 Al\n0.760235 0.565987 0.565987 Fe\n0.565987 0.760235 0.565987 Fe\n0.565987 0.565987 0.760235 Fe\n0.193291 0.000361 0.809744 Si\n0.809744 0.193291 0.000361 Si\n0.000361 0.809744 0.193291 Si\n0.809744 0.000361 0.193291 Si\n0.193291 0.809744 0.000361 Si\n0.000361 0.193291 0.809744 Si\n0.565379 0.565379 0.231443 B\n0.231443 0.565379 0.565379 B\n0.565379 0.231443 0.565379 B\n0.756130 0.756130 0.756130 O\n0.544288 0.544288 0.359070 O\n0.359070 0.544288 0.544288 O\n0.544288 0.359070 0.544288 O\n0.790569 0.398750 0.398750 O\n0.398750 0.790569 0.398750 O\n0.398750 0.398750 0.790569 O\n0.169787 0.169787 0.889884 O\n0.889884 0.169788 0.169788 O\n0.169787 0.889884 0.169787 O\n0.266760 0.991134 0.991134 O\n0.991134 0.266760 0.991134 O\n0.991134 0.991134 0.266760 O\n0.972679 0.774109 0.588642 O\n0.588642 0.972679 0.774109 O\n0.774109 0.588642 0.972679 O\n0.588642 0.774109 0.972679 O\n0.972679 0.588642 0.774109 O\n0.774109 0.972679 0.588642 O\n0.364091 0.079253 0.791174 O\n0.791174 0.364091 0.079253 O\n0.079253 0.791174 0.364091 O\n0.791174 0.079253 0.364091 O\n0.364091 0.791174 0.079253 O\n0.079253 0.364091 0.791174 O\n0.652734 0.503367 0.171158 O\n0.171158 0.652734 0.503367 O\n0.503367 0.171158 0.652734 O\n0.171158 0.503367 0.652734 O\n0.652734 0.171158 0.503367 O\n0.503367 0.652734 0.171158 O\n",
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{
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"chemical_system": "Mo-O-Rb-Te",
"density": 3.2738713807580964,
"density_atomic": 0.050103673220093965,
"volume": 1676.523787607492,
"volume_molar": 12.019359805310312,
"formula_full": "Rb8 Te4 Mo12 O60",
"formula_reduced": "Rb2Te(MoO5)3",
"formula_anonymous": "AB2C3D15",
"energy": -563.59138368,
"energy_per_atom": -6.709421234285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.50738368,
"band_gap": 0.0593999999999999,
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"total_magnetization": 0.0031045,
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"updated_at": "2021-11-28T01:36:04.719000Z",
"spacegroup": 14
},
{
"id": "mp-818536",
"created_at": "2022-09-04T14:42:10.479974Z",
"structure_string": "Ce2 Cr4 O20\n1.0\n10.921874 0.000000 0.000000\n0.000000 5.937511 0.000000\n0.000000 0.071284 6.681121\nCe Cr O\n2 4 20\ndirect\n0.750000 0.757092 0.977765 Ce\n0.250000 0.242908 0.022235 Ce\n0.551248 0.257752 0.737099 Cr\n0.051248 0.742248 0.262901 Cr\n0.448752 0.742248 0.262901 Cr\n0.948752 0.257752 0.737099 Cr\n0.380369 0.966884 0.149667 O\n0.880369 0.033116 0.850333 O\n0.619631 0.033116 0.850333 O\n0.119631 0.966884 0.149667 O\n0.899926 0.738215 0.211745 O\n0.399926 0.261785 0.788255 O\n0.100074 0.261785 0.788255 O\n0.600074 0.738215 0.211745 O\n0.428217 0.761584 0.498290 O\n0.928217 0.238416 0.501710 O\n0.571783 0.238416 0.501710 O\n0.071783 0.761584 0.498290 O\n0.383746 0.503592 0.176400 O\n0.883746 0.496408 0.823600 O\n0.616254 0.496408 0.823600 O\n0.116254 0.503592 0.176400 O\n0.750000 0.691823 0.632982 O\n0.250000 0.308177 0.367018 O\n0.250000 0.870866 0.884907 O\n0.750000 0.129134 0.115093 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ce",
"Cr",
"O"
],
"chemical_system": "Ce-Cr-O",
"density": 3.09755753265454,
"density_atomic": 0.060009833463855015,
"volume": 433.262325509706,
"volume_molar": 10.035256577786107,
"formula_full": "Ce2 Cr4 O20",
"formula_reduced": "CeCr2O10",
"formula_anonymous": "AB2C10",
"energy": -190.84245198,
"energy_per_atom": -7.340094306923077,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -169.10645198,
"band_gap": 0.0,
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"total_magnetization": 7.9987986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.211000Z",
"spacegroup": 11
}
]
}