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"structure_string": "Co6 B6 P6 H12 O36\n1.0\n3.782542 -6.551555 0.000000\n3.782542 6.551555 0.000000\n0.000000 0.000000 12.724719\nCo B P H O\n6 6 6 12 36\ndirect\n0.000000 0.131530 0.166667 Co\n0.131530 0.000000 0.833333 Co\n0.868470 0.868470 0.500000 Co\n0.242820 0.000000 0.333333 Co\n0.757180 0.757180 0.000000 Co\n0.000000 0.242820 0.666667 Co\n0.563554 0.254007 0.957555 B\n0.690453 0.436446 0.624222 B\n0.745993 0.309547 0.290888 B\n0.436446 0.690453 0.375778 B\n0.254007 0.563554 0.042445 B\n0.309547 0.745993 0.709112 B\n0.248604 0.927612 0.071262 P\n0.679008 0.751396 0.737928 P\n0.072388 0.320992 0.404595 P\n0.751396 0.679008 0.262072 P\n0.927612 0.248604 0.928738 P\n0.320992 0.072388 0.595405 P\n0.300836 0.730737 0.243927 H\n0.429902 0.699164 0.910594 H\n0.269263 0.570098 0.577260 H\n0.699164 0.429902 0.089406 H\n0.730737 0.300836 0.756073 H\n0.570098 0.269263 0.422740 H\n0.643363 0.096269 0.170700 H\n0.452906 0.356637 0.837367 H\n0.903731 0.547094 0.504033 H\n0.356637 0.452906 0.162633 H\n0.096269 0.643363 0.829300 H\n0.547094 0.903731 0.495967 H\n0.342394 0.786210 0.315488 O\n0.443816 0.657606 0.982155 O\n0.213790 0.556184 0.648821 O\n0.657606 0.443816 0.017845 O\n0.786210 0.342394 0.684512 O\n0.556184 0.213790 0.351179 O\n0.761591 0.170728 0.216632 O\n0.409137 0.238409 0.883299 O\n0.829272 0.590863 0.549965 O\n0.238409 0.409137 0.116701 O\n0.170728 0.761591 0.783368 O\n0.590863 0.829272 0.450035 O\n0.215714 0.022796 0.170788 O\n0.807082 0.784286 0.837455 O\n0.977204 0.192918 0.504121 O\n0.784286 0.807082 0.162545 O\n0.022796 0.215714 0.829212 O\n0.192918 0.977204 0.495879 O\n0.470096 0.072211 0.027937 O\n0.602115 0.529904 0.694603 O\n0.927789 0.397885 0.361270 O\n0.529904 0.602115 0.305397 O\n0.072211 0.470096 0.972063 O\n0.397885 0.927789 0.638730 O\n0.243521 0.726764 0.107740 O\n0.483243 0.756479 0.774407 O\n0.273236 0.516757 0.441073 O\n0.756479 0.483243 0.225593 O\n0.726764 0.243521 0.892260 O\n0.516757 0.273236 0.558927 O\n0.086664 0.879758 0.986915 O\n0.793095 0.913336 0.653582 O\n0.120242 0.206905 0.320249 O\n0.913336 0.793095 0.346418 O\n0.879758 0.086664 0.013085 O\n0.206905 0.120242 0.679751 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-O-P",
"density": 3.1394816705877,
"density_atomic": 0.1046496039466707,
"volume": 630.676060978057,
"volume_molar": 5.75457577753364,
"formula_full": "Co6 B6 P6 H12 O36",
"formula_reduced": "CoBP(HO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -474.12469282,
"energy_per_atom": -7.183707466969697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.56469282,
"band_gap": 2.8865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.573000Z",
"spacegroup": 152
}
]
}