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{
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{
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{
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"structure_string": "Al8 Si12 Ni12 O48\n1.0\n-5.794765 5.794765 5.794765\n5.794765 -5.794765 5.794765\n5.794765 5.794765 -5.794765\nAl Si Ni O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.625000 0.250000 Ni\n0.625000 0.250000 0.875000 Ni\n0.875000 0.750000 0.625000 Ni\n0.750000 0.625000 0.875000 Ni\n0.250000 0.875000 0.625000 Ni\n0.625000 0.875000 0.750000 Ni\n0.125000 0.375000 0.750000 Ni\n0.375000 0.750000 0.125000 Ni\n0.125000 0.250000 0.375000 Ni\n0.250000 0.375000 0.125000 Ni\n0.750000 0.125000 0.375000 Ni\n0.375000 0.125000 0.250000 Ni\n0.483791 0.378564 0.298301 O\n0.314510 0.894773 0.016209 O\n0.605227 0.919737 0.121436 O\n0.580263 0.185490 0.201699 O\n0.121436 0.016209 0.201699 O\n0.185490 0.201699 0.580263 O\n0.185490 0.483791 0.605227 O\n0.201699 0.580263 0.185490 O\n0.378564 0.580263 0.894773 O\n0.919737 0.298301 0.314510 O\n0.298301 0.314510 0.919737 O\n0.201699 0.121436 0.016209 O\n0.483791 0.605227 0.185490 O\n0.894773 0.378564 0.580263 O\n0.016209 0.201699 0.121436 O\n0.605227 0.185490 0.483791 O\n0.580263 0.894773 0.378564 O\n0.016209 0.314510 0.894773 O\n0.919737 0.121436 0.605227 O\n0.621436 0.419737 0.105227 O\n0.378564 0.298301 0.483791 O\n0.298301 0.483791 0.378564 O\n0.894773 0.016209 0.314510 O\n0.314510 0.919737 0.298301 O\n0.516209 0.621436 0.701699 O\n0.685490 0.105227 0.983791 O\n0.394773 0.080263 0.878564 O\n0.419737 0.814510 0.798301 O\n0.878564 0.983791 0.798301 O\n0.814510 0.798301 0.419737 O\n0.814510 0.516209 0.394773 O\n0.798301 0.419737 0.814510 O\n0.685490 0.080263 0.701699 O\n0.105227 0.983791 0.685490 O\n0.701699 0.516209 0.621436 O\n0.621436 0.701699 0.516209 O\n0.878564 0.394773 0.080263 O\n0.080263 0.878564 0.394773 O\n0.983791 0.685490 0.105227 O\n0.419737 0.105227 0.621436 O\n0.394773 0.814510 0.516209 O\n0.983791 0.798301 0.878564 O\n0.105227 0.621436 0.419737 O\n0.516209 0.394773 0.814510 O\n0.798301 0.878564 0.983791 O\n0.701699 0.685490 0.080263 O\n0.080263 0.701699 0.685490 O\n0.121436 0.605227 0.919737 O\n",
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N\n0.476141 0.180689 0.786388 N\n0.476141 0.819311 0.213612 N\n0.557887 0.182172 0.117743 N\n0.557887 0.817828 0.882257 N\n0.442113 0.317828 0.617743 N\n0.442113 0.682172 0.382257 N\n0.060081 0.338902 0.025071 N\n0.060081 0.661098 0.974929 N\n0.939919 0.161098 0.525071 N\n0.939919 0.838902 0.474929 N\n0.606827 0.190257 0.063157 N\n0.606827 0.809743 0.936843 N\n0.393173 0.309743 0.563157 N\n0.393173 0.690257 0.436843 N\n0.539535 0.390600 0.089661 N\n0.539535 0.609400 0.910339 N\n0.460465 0.109400 0.589661 N\n0.460465 0.890600 0.410339 N\n0.032385 0.049778 0.259396 N\n0.032385 0.950222 0.740604 N\n0.967615 0.450222 0.759396 N\n0.967615 0.549778 0.240604 N\n0.013749 0.387261 0.169271 N\n0.013749 0.612739 0.830729 N\n0.986251 0.112739 0.669271 N\n0.986251 0.887261 0.330729 N\n0.528391 0.139421 0.233504 N\n0.528391 0.860579 0.766496 N\n0.471609 0.360579 0.733504 N\n0.471609 0.639421 0.266496 N\n0.558069 0.213080 0.318727 N\n0.558069 0.786920 0.681273 N\n0.441931 0.286920 0.818727 N\n0.441931 0.713080 0.181273 N\n0.561794 0.107878 0.287544 N\n0.561794 0.892122 0.712456 N\n0.438206 0.392122 0.787544 N\n0.438206 0.607878 0.212456 N\n0.476031 0.345986 0.186732 N\n0.476031 0.654014 0.813268 N\n0.523969 0.154014 0.686732 N\n0.523969 0.845986 0.313268 N\n0.058715 0.221943 0.313355 N\n0.058715 0.778057 0.686645 N\n0.941285 0.278057 0.813355 N\n0.941285 0.721943 0.186645 N\n0.031858 0.118585 0.348120 N\n0.031858 0.881415 0.651880 N\n0.968142 0.381415 0.848120 N\n0.968142 0.618585 0.151880 N\n0.058707 0.181720 0.261242 N\n0.058707 0.818280 0.738758 N\n0.941293 0.318280 0.761242 N\n0.941293 0.681720 0.238758 N\n0.017335 0.421903 0.067717 N\n0.017335 0.578097 0.932283 N\n0.982665 0.078097 0.567717 N\n0.982665 0.921903 0.432283 N\n0.097982 0.227206 0.101630 N\n0.097982 0.772794 0.898370 N\n0.902018 0.272794 0.601630 N\n0.902018 0.727206 0.398370 N\n0.107958 0.224393 0.045389 N\n0.107958 0.775607 0.954611 N\n0.892042 0.275607 0.545389 N\n0.892042 0.724393 0.454611 N\n0.831088 -0.000000 -0.000000 O\n0.168912 0.500000 0.500000 O\n0.275178 0.146569 0.444675 O\n0.275178 0.853431 0.555325 O\n0.724822 0.353431 0.944675 O\n0.724822 0.646569 0.055325 O\n0.229536 0.006087 0.154299 O\n0.229536 0.993913 0.845701 O\n0.770464 0.493913 0.654299 O\n0.770464 0.506087 0.345701 O\n0.305077 0.628984 0.075659 O\n0.305077 0.371016 0.924341 O\n0.694923 0.871016 0.575659 O\n0.694923 0.128984 0.424341 O\n0.468558 0.400563 0.412181 O\n0.468558 0.599437 0.587819 O\n0.531442 0.099437 0.912181 O\n0.531442 0.900563 0.087819 O\n0.200741 0.470811 0.327530 O\n0.200741 0.529189 0.672470 O\n0.799259 0.029189 0.827530 O\n0.799259 0.970811 0.172470 O\n0.025547 0.842396 0.073037 O\n0.025547 0.157604 0.926963 O\n0.974453 0.657604 0.573037 O\n0.974453 0.342396 0.426963 O\n0.325174 -0.000000 0.000000 O\n0.674826 0.500000 0.500000 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 2.030482775501114,
"density_atomic": 0.10279104576014252,
"volume": 1828.9530825349134,
"volume_molar": 5.858623886415503,
"formula_full": "Zn8 H64 C16 N72 O28",
"formula_reduced": "Zn2H16C4N18O7",
"formula_anonymous": "A2B4C7D16E18",
"energy": -1227.09986008,
"energy_per_atom": -6.527126915319149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1181.87186008,
"band_gap": 3.7746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.363000Z",
"spacegroup": 18
}
]
}