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{
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{
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Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
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{
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"updated_at": "2021-11-28T01:36:37.918000Z",
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},
{
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O\n0.682491 0.504976 0.301125 O\n0.851619 0.466586 0.090468 O\n0.348171 0.132223 0.245834 O\n0.984480 0.015520 0.376374 O\n0.354152 0.137632 0.626187 O\n0.842588 0.657412 0.500000 O\n0.023917 0.169471 0.572804 O\n0.976083 0.830529 0.427196 O\n0.027472 0.163919 0.824374 O\n0.862368 0.645848 0.626187 O\n0.000000 0.000000 0.500000 O\n0.501366 0.498634 0.251155 O\n0.484480 0.515520 0.623626 O\n0.139363 0.526834 0.690650 O\n0.684293 0.501781 0.044064 O\n0.854152 0.637632 0.373813 O\n0.250000 0.250000 0.196936 O\n0.317509 0.495024 0.698875 O\n0.250000 0.750000 0.711884 O\n0.250000 0.750000 0.887038 O\n0.966586 0.351619 0.090468 O\n0.645848 0.862368 0.373813 O\n0.663319 0.848742 0.119102 O\n0.498634 0.501366 0.748845 O\n0.830529 0.976083 0.572804 O\n0.750000 0.750000 0.196936 O\n0.504976 0.682491 0.698875 O\n0.367777 0.151829 0.754166 O\n0.515520 0.484480 0.376374 O\n0.250000 0.250000 0.803064 O\n0.466586 0.851619 0.909532 O\n0.527472 0.663919 0.175626 O\n0.500000 0.500000 0.500000 O\n0.342588 0.157412 0.500000 O\n0.000000 0.000000 0.000000 O\n0.336681 0.151258 0.880898 O\n0.750000 0.750000 0.576616 O\n0.836081 0.972528 0.824374 O\n0.004976 0.182491 0.301125 O\n0.137632 0.354152 0.373813 O\n0.169471 0.023917 0.427196 O\n0.886911 0.613089 0.000000 O\n0.848742 0.663319 0.880898 O\n0.750000 0.750000 0.423384 O\n0.613089 0.886911 0.000000 O\n0.848171 0.632223 0.754166 O\n0.836681 0.651258 0.119102 O\n0.151258 0.336681 0.119102 O\n0.817509 0.995024 0.301125 O\n0.972528 0.836081 0.175626 O\n0.022306 0.977694 0.874245 O\n0.132223 0.348171 0.754166 O\n0.250000 0.250000 0.423384 O\n0.033414 0.648381 0.909532 O\n0.151829 0.367777 0.245834 O\n0.182491 0.004976 0.698875 O\n0.001781 0.184293 0.044064 O\n0.015520 0.984480 0.623626 O\n0.111975 0.611975 0.800187 O\n0.388025 0.888025 0.800187 O\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.288116 O\n0.977694 0.022306 0.125755 O\n0.533414 0.148381 0.090468 O\n0.184293 0.001781 0.955936 O\n0.750000 0.750000 0.803064 O\n0.669471 0.523917 0.572804 O\n0.611975 0.111975 0.199813 O\n0.657412 0.842588 0.500000 O\n0.523917 0.669471 0.427196 O\n0.998219 0.815707 0.955936 O\n0.348742 0.163319 0.119102 O\n0.163919 0.027472 0.175626 O\n0.330529 0.476083 0.427196 O\n0.113089 0.386911 0.000000 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6762487191749467,
"density_atomic": 0.050402213585560886,
"volume": 3333.186938601607,
"volume_molar": 11.948167216459733,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1403.9671193,
"energy_per_atom": -8.356947138690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.0231193,
"band_gap": 5.3421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.160000Z",
"spacegroup": 67
}
]
}