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{
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"formula_full": "Ca16 Mg1 Al14 Si9 O56",
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{
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"structure_string": "La26 B8 O52\n1.0\n12.959643 0.000000 0.000000\n0.000000 6.935032 0.000000\n0.000000 2.441016 14.529804\nLa B O\n26 8 52\ndirect\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.609734 0.486292 0.588615 La\n0.109734 0.513708 0.911385 La\n0.390266 0.513708 0.411385 La\n0.890266 0.486292 0.088615 La\n0.693224 0.852260 0.970428 La\n0.193224 0.147740 0.529572 La\n0.306776 0.147740 0.029572 La\n0.806776 0.852260 0.470428 La\n0.887959 0.324825 0.558153 La\n0.387959 0.675175 0.941847 La\n0.112041 0.675175 0.441847 La\n0.612041 0.324825 0.058153 La\n0.801068 0.376782 0.840626 La\n0.301068 0.623218 0.659374 La\n0.198932 0.623218 0.159374 La\n0.698932 0.376782 0.340626 La\n0.998610 0.771079 0.667760 La\n0.498610 0.228921 0.832240 La\n0.001390 0.228921 0.332240 La\n0.501390 0.771079 0.167760 La\n0.711900 0.946075 0.700912 La\n0.211900 0.053925 0.799088 La\n0.288100 0.053925 0.299088 La\n0.788100 0.946075 0.200912 La\n0.904796 0.863240 0.837658 B\n0.404796 0.136760 0.662342 B\n0.095204 0.136760 0.162342 B\n0.595204 0.863240 0.337658 B\n0.550778 0.675125 0.790064 B\n0.050778 0.324875 0.709936 B\n0.449222 0.324875 0.209936 B\n0.949222 0.675125 0.290064 B\n0.352796 0.990128 0.628448 O\n0.852796 0.009872 0.871552 O\n0.647204 0.009872 0.371552 O\n0.147204 0.990128 0.128448 O\n0.011342 0.841140 0.847263 O\n0.511342 0.158860 0.652737 O\n0.988658 0.158860 0.152737 O\n0.488658 0.841140 0.347263 O\n0.849632 0.737716 0.790723 O\n0.349632 0.262284 0.709277 O\n0.150368 0.262284 0.209277 O\n0.650368 0.737716 0.290723 O\n0.632954 0.578632 0.757220 O\n0.132954 0.421368 0.742780 O\n0.367046 0.421368 0.242780 O\n0.867046 0.578632 0.257220 O\n0.952832 0.404604 0.713310 O\n0.452832 0.595396 0.786690 O\n0.047168 0.595396 0.286690 O\n0.547168 0.404604 0.213310 O\n0.568980 0.845339 0.826973 O\n0.068980 0.154661 0.673027 O\n0.431020 0.154661 0.173027 O\n0.931020 0.845339 0.326973 O\n0.654380 0.837658 0.570138 O\n0.154380 0.162342 0.929862 O\n0.345620 0.162342 0.429862 O\n0.845620 0.837658 0.070138 O\n0.446348 0.654668 0.548296 O\n0.946348 0.345332 0.951704 O\n0.553652 0.345332 0.451704 O\n0.053652 0.654668 0.048296 O\n0.738131 0.278408 0.679730 O\n0.238131 0.721592 0.820270 O\n0.261869 0.721592 0.320270 O\n0.761869 0.278408 0.179730 O\n0.861425 0.974769 0.606095 O\n0.361425 0.025231 0.893905 O\n0.138575 0.025231 0.393905 O\n0.638575 0.974769 0.106095 O\n0.750949 0.517154 0.982073 O\n0.250949 0.482846 0.517927 O\n0.249051 0.482846 0.017927 O\n0.749051 0.517154 0.482073 O\n0.156178 0.808854 0.589929 O\n0.656178 0.191146 0.910071 O\n0.843822 0.191146 0.410071 O\n0.343822 0.808854 0.089929 O\n0.953815 0.665317 0.533079 O\n0.453815 0.334683 0.966921 O\n0.046185 0.334683 0.466921 O\n0.546185 0.665317 0.033079 O\n",
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{
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"density_atomic": 0.09182558323571526,
"volume": 1306.825350533972,
"volume_molar": 6.558238508043266,
"formula_full": "P4 H72 C24 N4 F16",
"formula_reduced": "PH18C6NF4",
"formula_anonymous": "ABC4D6E18",
"energy": -627.65521584,
"energy_per_atom": -5.230460132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.81921584,
"band_gap": 5.3271,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.10729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.792000Z",
"spacegroup": 62
}
]
}