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{
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{
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"structure_string": "Li12 Mn10 Fe2 B12 O36\n1.0\n12.739687 0.000000 0.000000\n0.000000 8.264851 0.000000\n0.000000 4.131084 7.170211\nLi Mn Fe B O\n12 10 2 12 36\ndirect\n0.500000 0.982427 0.301339 Li\n0.249830 0.982085 0.301459 Li\n0.000000 0.981783 0.302005 Li\n0.750170 0.982085 0.301459 Li\n0.500000 0.301386 0.715863 Li\n0.750193 0.301047 0.716235 Li\n0.000000 0.301594 0.716053 Li\n0.249807 0.301047 0.716235 Li\n0.750167 0.715524 0.983428 Li\n0.000000 0.715032 0.983825 Li\n0.500000 0.716097 0.982878 Li\n0.249833 0.715524 0.983428 Li\n0.375071 0.359346 0.011967 Mn\n0.874953 0.360190 0.011834 Mn\n0.624929 0.359346 0.011967 Mn\n0.125047 0.360190 0.011834 Mn\n0.875000 0.011954 0.628211 Mn\n0.374961 0.011733 0.628909 Mn\n0.625039 0.011733 0.628909 Mn\n0.125000 0.011954 0.628211 Mn\n0.373805 0.628866 0.359189 Mn\n0.626195 0.628866 0.359189 Mn\n0.875652 0.632667 0.359406 Fe\n0.124348 0.632667 0.359406 Fe\n0.374956 0.000150 0.999909 B\n0.625044 0.000150 0.999909 B\n0.875147 0.997839 0.000454 B\n0.124853 0.997839 0.000454 B\n0.248755 0.666584 0.665594 B\n0.500000 0.666623 0.666528 B\n0.751245 0.666584 0.665594 B\n0.000000 0.667103 0.664517 B\n0.500000 0.333528 0.333351 B\n0.750734 0.334338 0.333566 B\n0.000000 0.335608 0.334169 B\n0.249266 0.334338 0.333566 B\n0.625117 0.922502 0.193304 O\n0.374883 0.922502 0.193304 O\n0.875541 0.916662 0.194863 O\n0.124459 0.916662 0.194863 O\n0.246819 0.580525 0.557835 O\n0.500000 0.580468 0.559048 O\n0.753181 0.580525 0.557835 O\n0.000000 0.581886 0.556075 O\n0.374938 0.193748 0.884148 O\n0.875041 0.191420 0.887435 O\n0.124959 0.191420 0.887435 O\n0.625062 0.193748 0.884148 O\n0.250127 0.860085 0.579842 O\n0.000000 0.860582 0.579755 O\n0.500000 0.860240 0.580365 O\n0.749873 0.860085 0.579842 O\n0.249977 0.559223 0.858997 O\n0.500000 0.559530 0.860004 O\n0.000000 0.558921 0.857990 O\n0.750023 0.559223 0.858997 O\n0.500000 0.250615 0.222346 O\n0.000000 0.253291 0.222082 O\n0.750111 0.251586 0.222199 O\n0.249889 0.251586 0.222199 O\n0.374896 0.884289 0.922121 O\n0.625104 0.884289 0.922121 O\n0.875075 0.883833 0.921061 O\n0.124925 0.883833 0.921061 O\n0.500000 0.527268 0.250758 O\n0.751457 0.527791 0.252100 O\n0.000000 0.528855 0.253857 O\n0.248543 0.527791 0.252100 O\n0.750235 0.222300 0.527182 O\n0.500000 0.222401 0.526952 O\n0.000000 0.222183 0.527740 O\n0.249765 0.222300 0.527182 O\n",
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"density": 2.206151553454025,
"density_atomic": 0.09270062635396385,
"volume": 1294.4896352889511,
"volume_molar": 6.496332330059273,
"formula_full": "Mn8 H32 N16 O64",
"formula_reduced": "MnH4(NO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -773.42803842,
"energy_per_atom": -6.4452336535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -716.11603842,
"band_gap": 2.6122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0317589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.355000Z",
"spacegroup": 19
},
{
"id": "mp-505478",
"created_at": "2022-09-04T14:45:37.873954Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.162152 5.261009 0.000000\n-4.162152 5.261009 0.000000\n0.000000 4.086704 8.331619\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.868347 0.131653 0.750000 Na\n0.131653 0.868347 0.250000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.472825 0.527175 0.750000 B\n0.527175 0.472825 0.250000 B\n0.845551 0.708192 0.676274 P\n0.291808 0.154449 0.823726 P\n0.154449 0.291808 0.323726 P\n0.708192 0.845551 0.176274 P\n0.339592 0.690118 0.922505 H\n0.309882 0.660408 0.577495 H\n0.660408 0.309882 0.077495 H\n0.690118 0.339592 0.422505 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.691926 0.530206 0.749122 O\n0.469794 0.308074 0.750878 O\n0.308074 0.469794 0.250878 O\n0.530206 0.691926 0.249122 O\n0.964189 0.362506 0.457837 O\n0.637494 0.035811 0.042163 O\n0.035811 0.637494 0.542163 O\n0.362506 0.964189 0.957837 O\n0.071480 0.274297 0.890564 O\n0.725703 0.928520 0.609436 O\n0.928520 0.725703 0.109436 O\n0.274297 0.071480 0.390564 O\n0.925232 0.724811 0.807221 O\n0.275189 0.074768 0.692779 O\n0.074768 0.275189 0.192779 O\n0.724811 0.925232 0.307221 O\n0.315124 0.567097 0.898532 O\n0.432903 0.684876 0.601468 O\n0.684876 0.432903 0.101468 O\n0.567097 0.315124 0.398532 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-P",
"density": 2.863563209980865,
"density_atomic": 0.09866341018059711,
"volume": 364.8769076003382,
"volume_molar": 6.103722493452086,
"formula_full": "Na2 Fe2 B2 P4 H6 O20",
"formula_reduced": "NaFeBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -254.91323817,
"energy_per_atom": -7.0809232825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.66123817,
"band_gap": 2.6123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.125000Z",
"spacegroup": 15
}
]
}