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"structure_string": "As8 W8 O44\n1.0\n6.576078 0.000000 0.000000\n0.000000 8.372634 0.000000\n0.000000 0.000000 16.642486\nAs W O\n8 8 44\ndirect\n0.750000 0.912387 0.910908 As\n0.250000 0.087613 0.089092 As\n0.250000 0.412387 0.589092 As\n0.750000 0.587613 0.410908 As\n0.750000 0.989032 0.243965 As\n0.250000 0.010968 0.756035 As\n0.250000 0.489032 0.256035 As\n0.750000 0.510968 0.743965 As\n0.750000 0.268787 0.562722 W\n0.250000 0.731213 0.437278 W\n0.250000 0.768787 0.937278 W\n0.750000 0.231213 0.062722 W\n0.750000 0.918943 0.696759 W\n0.250000 0.081057 0.303241 W\n0.250000 0.418943 0.803241 W\n0.750000 0.581057 0.196759 W\n0.549034 0.713679 0.429399 O\n0.049034 0.286321 0.570601 O\n0.450966 0.213679 0.070601 O\n0.950966 0.786321 0.929399 O\n0.450966 0.286321 0.570601 O\n0.950966 0.713679 0.429399 O\n0.549034 0.786321 0.929399 O\n0.049034 0.213679 0.070601 O\n0.549107 0.074679 0.294745 O\n0.049107 0.925321 0.705255 O\n0.450893 0.574679 0.205255 O\n0.950893 0.425321 0.794745 O\n0.450893 0.925321 0.705255 O\n0.950893 0.074679 0.294745 O\n0.750000 0.470411 0.645231 O\n0.049107 0.574679 0.205255 O\n0.750000 0.494527 0.320491 O\n0.250000 0.505473 0.679509 O\n0.250000 0.994527 0.179509 O\n0.750000 0.005473 0.820491 O\n0.750000 0.787803 0.263995 O\n0.250000 0.212197 0.736005 O\n0.250000 0.287803 0.236005 O\n0.750000 0.712197 0.763995 O\n0.750000 0.684516 0.106869 O\n0.250000 0.315484 0.893131 O\n0.250000 0.184516 0.393131 O\n0.750000 0.815484 0.606869 O\n0.750000 0.365257 0.158356 O\n0.250000 0.634743 0.841644 O\n0.250000 0.865257 0.341644 O\n0.750000 0.134743 0.658356 O\n0.750000 0.113338 0.494332 O\n0.250000 0.886662 0.505668 O\n0.250000 0.613338 0.005668 O\n0.750000 0.386662 0.994332 O\n0.750000 0.445486 0.484152 O\n0.250000 0.554514 0.515848 O\n0.250000 0.945486 0.015848 O\n0.750000 0.054514 0.984152 O\n0.750000 0.029589 0.145231 O\n0.250000 0.970411 0.854769 O\n0.250000 0.529589 0.354769 O\n0.549107 0.425321 0.794745 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"As",
"W",
"O"
],
"chemical_system": "As-O-W",
"density": 5.027113452595484,
"density_atomic": 0.06547929387374787,
"volume": 916.3202052191855,
"volume_molar": 9.197015428436702,
"formula_full": "As8 W8 O44",
"formula_reduced": "As2W2O11",
"formula_anonymous": "A2B2C11",
"energy": -470.62682317,
"energy_per_atom": -7.843780386166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.89482317,
"band_gap": 2.7163000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.779000Z",
"spacegroup": 62
}
]
}